# GEN: Generated by GRADE 1.2.9 (July 24 2014)
# GEN: from mol2 file
# GEN: using MOGUL 1.6(RC5), CSD as535be, with quantum mechanics RM1
# Compound InChI VUSAVSDZIWIDPM-UHFFFAOYSA-N
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                38
#     bonds to hydrogen set to neutron values    35
#     bonds lengths set by partial QM             1
# Bond Angles
#     angles/sigmas set by mogul                 43
#     non-H angles set by partial QM             11
#     H bond angles set by partial QM            84
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     5
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM             10
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          1
#     bonds mogul indicates flat                  0
#     bonds mogul indicates 3-fold staggered      1
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM       17
#     other flat bonds after partial QM           0
#     sp3-sp3 set 3-fold staggered by QM         11
#     All other torsions (unrestrained)           7
# Total charge set to +1
# Bonds defined by QM have a sigma set to 0.030 Angs
# Angles defined by QM have a sigma set to 3.0 degrees
# Coordinates are "ideal" after geometry minimization with restraints
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
data_comp_list
# 
# 
# 
# 
# 
loop_
_chem_comp.id 
_chem_comp.three_letter_code 
_chem_comp.name 
_chem_comp.group 
_chem_comp.number_atoms_all 
_chem_comp.number_atoms_nh 
_chem_comp.desc_level 
880 880 VUSAVSDZIWIDPM-UHFFFAOYSA-N non-polymer 70 35 . 
data_comp_880
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.type_energy 
_chem_comp_atom.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
880 N1   N  NR6  -0.326 1.226  0.419  2.620  
880 C2   C  CR6  0.114  0.246  0.082  3.526  
880 N3   N  NRD6 -0.231 -0.938 -0.015 2.958  
880 C4   C  CR6  0.099  -0.731 0.269  1.620  
880 C5   C  CR6  0.095  0.598  0.540  1.385  
880 C6   C  CH2  0.025  2.654  0.610  2.902  
880 C7   C  CH2  -0.038 3.417  -0.698 2.923  
880 C10  C  CH3  -0.064 4.900  -0.478 3.115  
880 C16  C  CH1  0.014  0.425  -0.162 5.004  
880 C17  C  CH2  -0.059 -0.400 0.870  5.779  
880 C18  C  CH2  -0.093 -0.362 0.594  7.268  
880 N19  N  NT2  0.379  -0.849 -0.783 7.553  
880 C20  C  CH2  -0.093 -0.041 -1.811 6.842  
880 C21  C  CH2  -0.059 -0.075 -1.569 5.347  
880 C35  C  CR6  0.004  -1.877 0.251  0.687  
880 C36  C  CR6  0.094  1.230  0.892  0.096  
880 C37  C  CR16 -0.033 -2.181 1.386  -0.059 
880 C38  C  CR6  0.060  -3.252 1.374  -0.933 
880 C39  C  CR6  0.059  -4.032 0.231  -1.071 
880 C40  C  CR16 -0.041 -3.732 -0.900 -0.332 
880 C41  C  CR16 -0.051 -2.660 -0.890 0.542  
880 CL45 CL CL   -0.082 -3.599 2.805  -1.848 
880 CL46 CL CL   -0.082 -5.384 0.196  -2.157 
880 C47  C  CR16 -0.016 1.767  2.143  -0.164 
880 C48  C  CR16 0.033  2.298  2.337  -1.422 
880 N49  N  NRD6 -0.223 2.311  1.387  -2.370 
880 C50  C  CR6  0.216  1.765  0.209  -2.014 
880 N51  N  NRD6 -0.213 1.224  -0.090 -0.818 
880 N54  N  NH1  -0.311 1.743  -0.761 -2.945 
880 C55  C  CH1  0.023  2.257  -0.648 -4.309 
880 C56  C  CH2  -0.034 2.534  -2.026 -4.884 
880 C57  C  CH2  -0.051 3.034  -1.933 -6.323 
880 C58  C  CH2  -0.053 2.056  -1.171 -7.197 
880 C59  C  CH2  -0.051 1.775  0.204  -6.622 
880 C60  C  CH2  -0.034 1.274  0.111  -5.184 
880 H061 H  HCH2 0.049  2.756  1.143  3.847  
880 H062 H  HCH2 0.049  3.085  1.280  2.160  
880 H071 H  HCH2 0.028  3.241  -1.250 2.001  
880 H072 H  HCH2 0.028  3.039  -1.354 3.705  
880 H101 H  HCH3 0.023  5.442  -1.421 3.152  
880 H102 H  HCH3 0.023  5.343  0.100  2.305  
880 H103 H  HCH3 0.023  5.127  0.050  4.039  
880 H16  H  HCH1 0.038  1.469  -0.079 5.303  
880 H171 H  HCH2 0.025  -0.023 1.874  5.592  
880 H172 H  HCH2 0.025  -1.428 0.909  5.421  
880 H181 H  HCH2 0.005  0.645  0.718  7.662  
880 H182 H  HCH2 0.005  -0.969 1.317  7.810  
880 H19  H  HNT2 -0.086 -0.835 -0.957 8.553  
880 H192 H  HNT2 -0.086 -1.816 -0.859 7.254  
880 H201 H  HCH2 0.005  0.981  -1.798 7.219  
880 H202 H  HCH2 0.005  -0.421 -2.804 7.081  
880 H211 H  HCH2 0.025  -1.074 -1.747 4.953  
880 H212 H  HCH2 0.025  0.540  -2.316 4.848  
880 H37  H  HCR  0.064  -1.582 2.290  0.038  
880 H40  H  HCR  0.063  -4.347 -1.791 -0.449 
880 H41  H  HCR  0.062  -2.429 -1.784 1.119  
880 H47  H  HCR  0.065  1.774  2.940  0.579  
880 H48  H  HCR  0.083  2.741  3.286  -1.720 
880 H54  H  HNH1 0.149  1.332  -1.652 -2.686 
880 H55  H  HCH1 0.050  3.204  -0.110 -4.294 
880 H561 H  HCH2 0.028  3.261  -2.563 -4.276 
880 H562 H  HCH2 0.028  1.643  -2.651 -4.861 
880 H571 H  HCH2 0.027  4.013  -1.456 -6.348 
880 H572 H  HCH2 0.027  3.205  -2.932 -6.720 
880 H581 H  HCH2 0.026  2.438  -1.091 -8.214 
880 H582 H  HCH2 0.026  1.128  -1.732 -7.297 
880 H591 H  HCH2 0.027  2.671  0.822  -6.668 
880 H592 H  HCH2 0.027  1.045  0.730  -7.236 
880 H601 H  HCH2 0.028  0.295  -0.368 -5.173 
880 H602 H  HCH2 0.028  1.095  1.112  -4.795 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.type 
_chem_comp_bond.value_dist 
_chem_comp_bond.value_dist_esd 
880 N1   C2   aromatic 1.375 0.013 
880 N1   C5   aromatic 1.389 0.015 
880 N1   C6   single   1.467 0.013 
880 C2   C16  single   1.496 0.030 
880 C2   N3   aromatic 1.316 0.015 
880 N3   C4   aromatic 1.384 0.013 
880 C4   C35  single   1.478 0.010 
880 C4   C5   aromatic 1.377 0.014 
880 C5   C36  single   1.478 0.007 
880 C6   C7   single   1.514 0.024 
880 C6   H061 single   1.089 0.010 
880 C6   H062 single   1.089 0.010 
880 C7   C10  single   1.511 0.038 
880 C7   H071 single   1.089 0.010 
880 C7   H072 single   1.089 0.010 
880 C10  H101 single   1.089 0.010 
880 C10  H102 single   1.089 0.010 
880 C10  H103 single   1.089 0.010 
880 C16  C17  single   1.531 0.015 
880 C16  C21  single   1.531 0.015 
880 C16  H16  single   1.089 0.010 
880 C17  C18  single   1.515 0.007 
880 C17  H171 single   1.089 0.010 
880 C17  H172 single   1.089 0.010 
880 C18  H181 single   1.089 0.010 
880 C18  H182 single   1.089 0.010 
880 C18  N19  single   1.488 0.008 
880 N19  C20  single   1.488 0.008 
880 N19  H19  single   1.015 0.010 
880 C20  C21  single   1.515 0.007 
880 C20  H201 single   1.089 0.010 
880 C20  H202 single   1.089 0.010 
880 C21  H211 single   1.089 0.010 
880 C21  H212 single   1.089 0.010 
880 C35  C37  aromatic 1.391 0.009 
880 C35  C41  aromatic 1.391 0.012 
880 C36  C47  aromatic 1.388 0.010 
880 C36  N51  aromatic 1.341 0.007 
880 C37  C38  aromatic 1.381 0.010 
880 C37  H37  single   1.089 0.010 
880 C38  C39  aromatic 1.388 0.013 
880 C38  CL45 single   1.734 0.012 
880 C39  C40  aromatic 1.384 0.013 
880 C39  CL46 single   1.734 0.012 
880 C40  C41  aromatic 1.383 0.009 
880 C40  H40  single   1.089 0.010 
880 C41  H41  single   1.089 0.010 
880 C47  C48  aromatic 1.381 0.012 
880 C47  H47  single   1.089 0.010 
880 C48  H48  single   1.089 0.010 
880 C48  N49  aromatic 1.340 0.011 
880 N49  C50  aromatic 1.341 0.012 
880 C50  N51  aromatic 1.341 0.013 
880 C50  N54  single   1.342 0.013 
880 N54  C55  single   1.459 0.013 
880 N54  H54  single   1.015 0.010 
880 C55  C56  single   1.518 0.015 
880 C55  C60  single   1.518 0.015 
880 C55  H55  single   1.089 0.010 
880 C56  C57  single   1.525 0.012 
880 C56  H561 single   1.089 0.010 
880 C56  H562 single   1.089 0.010 
880 C57  C58  single   1.516 0.018 
880 C57  H571 single   1.089 0.010 
880 C57  H572 single   1.089 0.010 
880 C58  C59  single   1.516 0.018 
880 C58  H581 single   1.089 0.010 
880 C58  H582 single   1.089 0.010 
880 C59  C60  single   1.525 0.012 
880 C59  H591 single   1.089 0.010 
880 C59  H592 single   1.089 0.010 
880 C60  H601 single   1.089 0.010 
880 C60  H602 single   1.089 0.010 
880 H192 N19  single   1.015 0.010 
loop_
_chem_comp_angle.comp_id 
_chem_comp_angle.atom_id_1 
_chem_comp_angle.atom_id_2 
_chem_comp_angle.atom_id_3 
_chem_comp_angle.value_angle 
_chem_comp_angle.value_angle_esd 
880 C2   N1  C5   106.5 3.0 
880 C2   N1  C6   126.6 1.7 
880 C5   N1  C6   126.8 1.3 
880 N1   C2  C16  126.6 3.0 
880 N1   C2  N3   112.0 3.0 
880 C16  C2  N3   121.3 3.0 
880 C2   N3  C4   105.2 1.6 
880 N3   C4  C35  119.3 1.5 
880 N3   C4  C5   110.3 1.2 
880 C35  C4  C5   130.0 1.3 
880 N1   C5  C4   105.5 1.0 
880 N1   C5  C36  125.8 3.0 
880 C4   C5  C36  128.5 3.0 
880 N1   C6  C7   112.3 2.0 
880 N1   C6  H061 108.8 3.0 
880 C7   C6  H061 111.5 3.0 
880 N1   C6  H062 108.9 3.0 
880 C7   C6  H062 110.1 3.0 
880 H061 C6  H062 105.1 3.0 
880 C6   C7  C10  111.8 2.6 
880 C6   C7  H071 110.2 3.0 
880 C10  C7  H071 109.9 3.0 
880 C6   C7  H072 110.9 3.0 
880 C10  C7  H072 109.8 3.0 
880 H071 C7  H072 104.3 3.0 
880 C7   C10 H101 111.5 3.0 
880 C7   C10 H102 112.5 3.0 
880 H101 C10 H102 106.4 3.0 
880 C7   C10 H103 112.5 3.0 
880 H101 C10 H103 106.7 3.0 
880 H102 C10 H103 106.8 3.0 
880 C2   C16 C17  107.9 3.0 
880 C2   C16 C21  108.2 3.0 
880 C17  C16 C21  109.4 1.2 
880 C2   C16 H16  111.7 3.0 
880 C17  C16 H16  109.8 3.0 
880 C21  C16 H16  109.7 3.0 
880 C16  C17 C18  111.2 0.6 
880 C16  C17 H171 110.3 3.0 
880 C18  C17 H171 109.1 3.0 
880 C16  C17 H172 111.2 3.0 
880 C18  C17 H172 111.0 3.0 
880 H171 C17 H172 103.8 3.0 
880 C17  C18 H181 111.0 3.0 
880 C17  C18 H182 110.8 3.0 
880 H181 C18 H182 105.1 3.0 
880 C17  C18 N19  110.4 0.7 
880 H181 C18 N19  109.8 3.0 
880 H182 C18 N19  109.7 3.0 
880 C18  N19 C20  111.6 1.0 
880 C18  N19 H19  110.0 3.0 
880 C20  N19 H19  110.2 3.0 
880 C18  N19 H192 108.9 3.0 
880 C20  N19 H192 109.0 3.0 
880 H19  N19 H192 106.9 3.0 
880 N19  C20 C21  110.4 0.7 
880 N19  C20 H201 109.7 3.0 
880 C21  C20 H201 111.1 3.0 
880 N19  C20 H202 109.6 3.0 
880 C21  C20 H202 110.8 3.0 
880 H201 C20 H202 105.2 3.0 
880 C16  C21 C20  111.2 0.6 
880 C16  C21 H211 111.3 3.0 
880 C20  C21 H211 110.9 3.0 
880 C16  C21 H212 110.1 3.0 
880 C20  C21 H212 109.3 3.0 
880 H211 C21 H212 103.9 3.0 
880 C4   C35 C37  119.8 1.5 
880 C4   C35 C41  120.7 1.7 
880 C37  C35 C41  119.4 1.0 
880 C5   C36 C47  122.8 3.0 
880 C5   C36 N51  114.8 3.0 
880 C47  C36 N51  123.0 0.8 
880 C35  C37 C38  120.0 0.7 
880 C35  C37 H37  120.7 3.0 
880 C38  C37 H37  119.3 3.0 
880 C37  C38 C39  120.2 1.0 
880 C37  C38 CL45 118.5 1.2 
880 C39  C38 CL45 120.8 0.8 
880 C38  C39 C40  119.7 0.9 
880 C38  C39 CL46 120.8 0.8 
880 C40  C39 CL46 118.4 1.3 
880 C39  C40 C41  120.2 0.7 
880 C39  C40 H40  119.3 3.0 
880 C41  C40 H40  120.8 3.0 
880 C35  C41 C40  120.8 0.8 
880 C35  C41 H41  119.9 3.0 
880 C40  C41 H41  119.6 3.0 
880 C36  C47 C48  117.0 0.6 
880 C36  C47 H47  122.3 3.0 
880 C48  C47 H47  121.1 3.0 
880 C47  C48 H48  121.9 3.0 
880 C47  C48 N49  124.1 0.9 
880 H48  C48 N49  114.8 3.0 
880 C48  N49 C50  115.6 0.7 
880 N49  C50 N51  126.5 0.9 
880 N49  C50 N54  116.5 1.4 
880 N51  C50 N54  116.5 1.4 
880 C36  N51 C50  116.6 0.9 
880 C50  N54 C55  123.8 3.0 
880 C50  N54 H54  118.3 3.0 
880 C55  N54 H54  117.6 3.0 
880 N54  C55 C56  110.4 1.6 
880 N54  C55 C60  110.4 1.6 
880 C56  C55 C60  110.7 0.8 
880 N54  C55 H55  108.9 3.0 
880 C56  C55 H55  107.7 3.0 
880 C60  C55 H55  108.9 3.0 
880 C55  C56 C57  111.2 0.8 
880 C55  C56 H561 110.9 3.0 
880 C57  C56 H561 109.7 3.0 
880 C55  C56 H562 111.3 3.0 
880 C57  C56 H562 108.9 3.0 
880 H561 C56 H562 104.6 3.0 
880 C56  C57 C58  111.3 1.1 
880 C56  C57 H571 110.1 3.0 
880 C58  C57 H571 110.2 3.0 
880 C56  C57 H572 109.8 3.0 
880 C58  C57 H572 110.6 3.0 
880 H571 C57 H572 104.6 3.0 
880 C57  C58 C59  110.9 1.1 
880 C57  C58 H581 110.4 3.0 
880 C59  C58 H581 110.6 3.0 
880 C57  C58 H582 110.1 3.0 
880 C59  C58 H582 110.1 3.0 
880 H581 C58 H582 104.6 3.0 
880 C58  C59 C60  111.3 1.1 
880 C58  C59 H591 110.2 3.0 
880 C60  C59 H591 110.2 3.0 
880 C58  C59 H592 110.4 3.0 
880 C60  C59 H592 109.9 3.0 
880 H591 C59 H592 104.7 3.0 
880 C55  C60 C59  111.2 0.8 
880 C55  C60 H601 110.9 3.0 
880 C59  C60 H601 109.5 3.0 
880 C55  C60 H602 110.8 3.0 
880 C59  C60 H602 109.6 3.0 
880 H601 C60 H602 104.7 3.0 
loop_
_chem_comp_chir.comp_id 
_chem_comp_chir.id 
_chem_comp_chir.atom_id_centre 
_chem_comp_chir.atom_id_1 
_chem_comp_chir.atom_id_2 
_chem_comp_chir.atom_id_3 
_chem_comp_chir.volume_sign 
880 chir_01 C6  C7  N1   H062 both 
880 chir_02 C7  C10 C6   H072 both 
880 chir_03 C10 C7  H103 H102 both 
880 chir_04 C16 C21 C17  C2   both 
880 chir_05 C17 C18 C16  H172 both 
880 chir_06 C18 N19 C17  H182 both 
880 chir_08 C20 C21 N19  H202 both 
880 chir_09 C21 C20 C16  H212 both 
880 chir_10 C55 C60 C56  N54  both 
880 chir_11 C56 C57 C55  H562 both 
880 chir_12 C57 C58 C56  H572 both 
880 chir_13 C58 C59 C57  H582 both 
880 chir_14 C59 C60 C58  H592 both 
880 chir_15 C60 C59 C55  H602 both 
loop_
_chem_comp_plane_atom.comp_id 
_chem_comp_plane_atom.plane_id 
_chem_comp_plane_atom.atom_id 
_chem_comp_plane_atom.dist_esd 
880 csd-C35  C35  0.020 
880 csd-C35  C4   0.020 
880 csd-C35  C37  0.020 
880 csd-C35  C41  0.020 
880 csd-C38  C38  0.020 
880 csd-C38  C37  0.020 
880 csd-C38  C39  0.020 
880 csd-C38  CL45 0.020 
880 csd-C39  C39  0.020 
880 csd-C39  C38  0.020 
880 csd-C39  C40  0.020 
880 csd-C39  CL46 0.020 
880 csd-C4   C4   0.020 
880 csd-C4   N3   0.020 
880 csd-C4   C5   0.020 
880 csd-C4   C35  0.020 
880 csd-C50  C50  0.020 
880 csd-C50  N49  0.020 
880 csd-C50  N51  0.020 
880 csd-C50  N54  0.020 
880 csdf-01  N49  0.020 
880 csdf-01  C50  0.020 
880 csdf-01  N54  0.020 
880 csdf-01  C55  0.020 
880 qm-C2    C2   0.020 
880 qm-C2    N1   0.020 
880 qm-C2    N3   0.020 
880 qm-C2    C16  0.020 
880 qm-C36   C36  0.020 
880 qm-C36   C5   0.020 
880 qm-C36   C47  0.020 
880 qm-C36   N51  0.020 
880 qm-C37   C37  0.020 
880 qm-C37   C35  0.020 
880 qm-C37   C38  0.020 
880 qm-C37   H37  0.020 
880 qm-C40   C40  0.020 
880 qm-C40   C39  0.020 
880 qm-C40   C41  0.020 
880 qm-C40   H40  0.020 
880 qm-C41   C41  0.020 
880 qm-C41   C35  0.020 
880 qm-C41   C40  0.020 
880 qm-C41   H41  0.020 
880 qm-C47   C47  0.020 
880 qm-C47   C36  0.020 
880 qm-C47   C48  0.020 
880 qm-C47   H47  0.020 
880 qm-C48   C48  0.020 
880 qm-C48   C47  0.020 
880 qm-C48   N49  0.020 
880 qm-C48   H48  0.020 
880 qm-C5    C5   0.020 
880 qm-C5    N1   0.020 
880 qm-C5    C4   0.020 
880 qm-C5    C36  0.020 
880 qm-N1    N1   0.020 
880 qm-N1    C2   0.020 
880 qm-N1    C5   0.020 
880 qm-N1    C6   0.020 
880 qm-N54   N54  0.020 
880 qm-N54   C50  0.020 
880 qm-N54   C55  0.020 
880 qm-N54   H54  0.020 
880 ring5A-1 N1   0.020 
880 ring5A-1 C2   0.020 
880 ring5A-1 N3   0.020 
880 ring5A-1 C4   0.020 
880 ring5A-2 C2   0.020 
880 ring5A-2 N3   0.020 
880 ring5A-2 C4   0.020 
880 ring5A-2 C5   0.020 
880 ring5A-3 N3   0.020 
880 ring5A-3 C4   0.020 
880 ring5A-3 C5   0.020 
880 ring5A-3 N1   0.020 
880 ring5A-4 C4   0.020 
880 ring5A-4 C5   0.020 
880 ring5A-4 N1   0.020 
880 ring5A-4 C2   0.020 
880 ring5A-5 C5   0.020 
880 ring5A-5 N1   0.020 
880 ring5A-5 C2   0.020 
880 ring5A-5 N3   0.020 
880 ring6A-1 C35  0.020 
880 ring6A-1 C37  0.020 
880 ring6A-1 C38  0.020 
880 ring6A-1 C39  0.020 
880 ring6A-2 C37  0.020 
880 ring6A-2 C38  0.020 
880 ring6A-2 C39  0.020 
880 ring6A-2 C40  0.020 
880 ring6A-3 C38  0.020 
880 ring6A-3 C39  0.020 
880 ring6A-3 C40  0.020 
880 ring6A-3 C41  0.020 
880 ring6A-4 C39  0.020 
880 ring6A-4 C40  0.020 
880 ring6A-4 C41  0.020 
880 ring6A-4 C35  0.020 
880 ring6A-5 C40  0.020 
880 ring6A-5 C41  0.020 
880 ring6A-5 C35  0.020 
880 ring6A-5 C37  0.020 
880 ring6A-6 C41  0.020 
880 ring6A-6 C35  0.020 
880 ring6A-6 C37  0.020 
880 ring6A-6 C38  0.020 
880 ring6B-1 C36  0.020 
880 ring6B-1 C47  0.020 
880 ring6B-1 C48  0.020 
880 ring6B-1 N49  0.020 
880 ring6B-2 C47  0.020 
880 ring6B-2 C48  0.020 
880 ring6B-2 N49  0.020 
880 ring6B-2 C50  0.020 
880 ring6B-3 C48  0.020 
880 ring6B-3 N49  0.020 
880 ring6B-3 C50  0.020 
880 ring6B-3 N51  0.020 
880 ring6B-4 N49  0.020 
880 ring6B-4 C50  0.020 
880 ring6B-4 N51  0.020 
880 ring6B-4 C36  0.020 
880 ring6B-5 C50  0.020 
880 ring6B-5 N51  0.020 
880 ring6B-5 C36  0.020 
880 ring6B-5 C47  0.020 
880 ring6B-6 N51  0.020 
880 ring6B-6 C36  0.020 
880 ring6B-6 C47  0.020 
880 ring6B-6 C48  0.020 
loop_
_chem_comp_tor.comp_id 
_chem_comp_tor.id 
_chem_comp_tor.atom_id_1 
_chem_comp_tor.atom_id_2 
_chem_comp_tor.atom_id_3 
_chem_comp_tor.atom_id_4 
_chem_comp_tor.value_angle 
_chem_comp_tor.value_angle_esd 
_chem_comp_tor.period 
880 CONST_ring5A-5 C5  N1  C2  N3   0.0    1000000.0 0  
880 CONST_ring5A-4 C2  N1  C5  C4   0.0    1000000.0 0  
880 other-001      C2  N1  C6  C7   0.0    1000000.0 10 
880 CONST_ring5A-1 N1  C2  N3  C4   0.0    1000000.0 0  
880 other-002      N1  C2  C16 C17  0.0    1000000.0 10 
880 CONST_ring5A-2 C2  N3  C4  C5   0.0    1000000.0 0  
880 CONST_ring5A-3 N3  C4  C5  N1   0.0    1000000.0 0  
880 other-003      C5  C4  C35 C37  0.0    1000000.0 10 
880 other-004      N1  C5  C36 C47  0.0    1000000.0 10 
880 csd-sp3sp3-01  N1  C6  C7  C10  -180.0 12.3      3  
880 qm-sp3sp3-01   C6  C7  C10 H101 180.0  15.0      3  
880 qm-sp3sp3-02   C21 C16 C17 C18  180.0  15.0      3  
880 qm-sp3sp3-03   C17 C16 C21 C20  180.0  15.0      3  
880 qm-sp3sp3-04   C16 C17 C18 N19  180.0  15.0      3  
880 other-005      C17 C18 N19 C20  0.0    1000000.0 10 
880 other-006      C18 N19 C20 C21  0.0    1000000.0 10 
880 qm-sp3sp3-05   N19 C20 C21 C16  180.0  15.0      3  
880 CONST_ring6A-6 C41 C35 C37 C38  0.0    1000000.0 0  
880 CONST_ring6A-5 C37 C35 C41 C40  0.0    1000000.0 0  
880 CONST_ring6B-6 N51 C36 C47 C48  0.0    1000000.0 0  
880 CONST_ring6B-5 C47 C36 N51 C50  0.0    1000000.0 0  
880 CONST_ring6A-1 C35 C37 C38 C39  0.0    1000000.0 0  
880 CONST_ring6A-2 C37 C38 C39 C40  0.0    1000000.0 0  
880 CONST_ring6A-3 C38 C39 C40 C41  0.0    1000000.0 0  
880 CONST_ring6A-4 C39 C40 C41 C35  0.0    1000000.0 0  
880 CONST_ring6B-1 C36 C47 C48 N49  0.0    1000000.0 0  
880 CONST_ring6B-2 C47 C48 N49 C50  0.0    1000000.0 0  
880 CONST_ring6B-3 C48 N49 C50 N51  0.0    1000000.0 0  
880 CONST_ring6B-4 N49 C50 N51 C36  0.0    1000000.0 0  
880 csdf-01        N49 C50 N54 C55  180.0  1000000.0 2  
880 other-007      C50 N54 C55 C56  0.0    1000000.0 10 
880 qm-sp3sp3-06   C60 C55 C56 C57  180.0  15.0      3  
880 qm-sp3sp3-07   C56 C55 C60 C59  180.0  15.0      3  
880 qm-sp3sp3-08   C55 C56 C57 C58  180.0  15.0      3  
880 qm-sp3sp3-09   C56 C57 C58 C59  180.0  15.0      3  
880 qm-sp3sp3-10   C57 C58 C59 C60  180.0  15.0      3  
880 qm-sp3sp3-11   C58 C59 C60 C55  180.0  15.0      3  

# 
# 
