# GEN: Generated by GRADE_PDB_LIGAND 1.2.8 (April 29 2014)
# GEN: using MOGUL 1.6(RC5), CSD as535be, with quantum mechanics RM1
# Compound InChI UQFRSHRWRKYNDE-UHFFFAOYSA-N
# Compound full name CYCLOHEXYL-_4-_5-_3,4-DICHLOROPHENYL_-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL_-PYRIMIDIN-2-YL_AMINE
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                38
#     bonds to hydrogen set to neutron values    34
#     bonds lengths set by partial QM             1
# Bond Angles
#     angles/sigmas set by mogul                 41
#     non-H angles set by partial QM             13
#     H bond angles set by partial QM            81
# 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          1
# 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 0
# 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 
;CYCLOHEXYL-_4-_5-_3,4-DICHLOROPHENYL_-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL_-PYRIMIDIN-2-YL_AMINE
;
non-polymer 69 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 1.235  0.373  2.635  
880 C2   C  CR6  0.114  0.227  0.031  3.507  
880 N3   N  NRD6 -0.231 -0.931 -0.103 2.897  
880 C4   C  CR6  0.099  -0.679 0.165  1.563  
880 C5   C  CR6  0.095  0.652  0.465  1.375  
880 C6   C  CH2  0.025  2.649  0.587  2.969  
880 C7   C  CH2  -0.038 3.399  -0.716 3.156  
880 C10  C  CH3  -0.064 4.838  -0.482 3.550  
880 C16  C  CH1  0.020  0.402  -0.159 4.994  
880 C17  C  CH2  -0.031 -0.354 0.949  5.732  
880 C18  C  CH2  -0.004 -0.252 0.729  7.225  
880 N19  N  NH1  -0.316 -0.808 -0.583 7.578  
880 C20  C  CH2  -0.004 -0.050 -1.659 6.927  
880 C21  C  CH2  -0.031 -0.150 -1.522 5.424  
880 C35  C  CR6  0.004  -1.785 0.089  0.585  
880 C36  C  CR6  0.094  1.328  0.811  0.108  
880 C37  C  CR16 -0.033 -2.074 1.185  -0.224 
880 C38  C  CR6  0.060  -3.104 1.113  -1.144 
880 C39  C  CR6  0.059  -3.857 -0.048 -1.265 
880 C40  C  CR16 -0.041 -3.574 -1.139 -0.463 
880 C41  C  CR16 -0.051 -2.543 -1.071 0.457  
880 CL45 CL CL   -0.082 -3.430 2.495  -2.139 
880 CL46 CL CL   -0.082 -5.155 -0.158 -2.410 
880 C47  C  CR16 -0.016 1.969  2.023  -0.103 
880 C48  C  CR16 0.033  2.518  2.221  -1.353 
880 N49  N  NRD6 -0.223 2.452  1.313  -2.338 
880 C50  C  CR6  0.216  1.808  0.172  -2.029 
880 N51  N  NRD6 -0.213 1.244  -0.129 -0.845 
880 N54  N  NH1  -0.311 1.685  -0.746 -3.004 
880 C55  C  CH1  0.023  2.170  -0.606 -4.374 
880 C56  C  CH2  -0.034 2.323  -1.972 -5.019 
880 C57  C  CH2  -0.051 2.785  -1.849 -6.468 
880 C58  C  CH2  -0.053 1.842  -0.976 -7.274 
880 C59  C  CH2  -0.051 1.686  0.388  -6.630 
880 C60  C  CH2  -0.034 1.223  0.265  -5.182 
880 H061 H  HCH2 0.049  2.700  1.192  3.873  
880 H062 H  HCH2 0.049  3.122  1.198  2.203  
880 H071 H  HCH2 0.028  3.357  -1.311 2.244  
880 H072 H  HCH2 0.028  2.906  -1.335 3.904  
880 H101 H  HCH3 0.023  5.359  -1.420 3.735  
880 H102 H  HCH3 0.023  5.398  0.041  2.776  
880 H103 H  HCH3 0.023  4.928  0.113  4.458  
880 H16  H  HCH1 0.038  1.454  -0.111 5.270  
880 H171 H  HCH2 0.028  0.044  1.927  5.465  
880 H172 H  HCH2 0.028  -1.396 0.973  5.417  
880 H181 H  HCH2 0.042  0.775  0.880  7.554  
880 H182 H  HCH2 0.042  -0.822 1.492  7.752  
880 H19  H  HNH1 0.122  -0.842 -0.709 8.585  
880 H201 H  HCH2 0.042  0.995  -1.712 7.229  
880 H202 H  HCH2 0.042  -0.476 -2.610 7.242  
880 H211 H  HCH2 0.028  -1.182 -1.641 5.096  
880 H212 H  HCH2 0.028  0.398  -2.326 4.934  
880 H37  H  HCR  0.064  -1.497 2.105  -0.146 
880 H40  H  HCR  0.063  -4.166 -2.047 -0.565 
880 H41  H  HCR  0.062  -2.322 -1.935 1.082  
880 H47  H  HCR  0.065  2.041  2.781  0.676  
880 H48  H  HCR  0.083  3.043  3.139  -1.612 
880 H54  H  HNH1 0.149  1.214  -1.615 -2.774 
880 H55  H  HCH1 0.050  3.156  -0.142 -4.370 
880 H561 H  HCH2 0.028  3.028  -2.585 -4.459 
880 H562 H  HCH2 0.028  1.389  -2.530 -4.990 
880 H571 H  HCH2 0.027  3.796  -1.446 -6.507 
880 H572 H  HCH2 0.027  2.865  -2.839 -6.916 
880 H581 H  HCH2 0.026  2.202  -0.874 -8.297 
880 H582 H  HCH2 0.026  0.871  -1.460 -7.370 
880 H591 H  HCH2 0.027  2.623  0.940  -6.679 
880 H592 H  HCH2 0.027  0.978  0.994  -7.193 
880 H601 H  HCH2 0.028  0.211  -0.136 -5.152 
880 H602 H  HCH2 0.028  1.141  1.256  -4.737 
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   1.501 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   1.512 0.014 
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   1.466 0.018 
880 N19 C20  single   1.466 0.018 
880 N19 H19  single   1.015 0.010 
880 C20 C21  single   1.512 0.014 
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 
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  123.8 3.0 
880 N1   C2  N3   112.0 3.0 
880 C16  C2  N3   124.2 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  125.4 3.0 
880 C4   C5  C36  129.0 3.0 
880 N1   C6  C7   112.3 2.0 
880 N1   C6  H061 108.4 3.0 
880 C7   C6  H061 110.7 3.0 
880 N1   C6  H062 109.1 3.0 
880 C7   C6  H062 111.0 3.0 
880 H061 C6  H062 105.2 3.0 
880 C6   C7  C10  111.8 2.6 
880 C6   C7  H071 110.4 3.0 
880 C10  C7  H071 110.0 3.0 
880 C6   C7  H072 110.4 3.0 
880 C10  C7  H072 109.9 3.0 
880 H071 C7  H072 104.4 3.0 
880 C7   C10 H101 111.5 3.0 
880 C7   C10 H102 112.4 3.0 
880 H101 C10 H102 106.7 3.0 
880 C7   C10 H103 112.3 3.0 
880 H101 C10 H103 106.7 3.0 
880 H102 C10 H103 106.8 3.0 
880 C2   C16 C17  109.4 3.0 
880 C2   C16 C21  109.8 3.0 
880 C17  C16 C21  109.4 1.2 
880 C2   C16 H16  110.0 3.0 
880 C17  C16 H16  109.3 3.0 
880 C21  C16 H16  109.1 3.0 
880 C16  C17 C18  109.7 1.5 
880 C16  C17 H171 110.6 3.0 
880 C18  C17 H171 110.4 3.0 
880 C16  C17 H172 110.4 3.0 
880 C18  C17 H172 110.7 3.0 
880 H171 C17 H172 105.1 3.0 
880 C17  C18 H181 110.0 3.0 
880 C17  C18 H182 110.0 3.0 
880 H181 C18 H182 104.6 3.0 
880 C17  C18 N19  109.8 3.0 
880 H181 C18 N19  114.1 3.0 
880 H182 C18 N19  108.1 3.0 
880 C18  N19 C20  110.5 1.4 
880 C18  N19 H19  111.3 3.0 
880 C20  N19 H19  111.4 3.0 
880 N19  C20 C21  109.8 3.0 
880 N19  C20 H201 114.1 3.0 
880 C21  C20 H201 110.1 3.0 
880 N19  C20 H202 108.1 3.0 
880 C21  C20 H202 110.0 3.0 
880 H201 C20 H202 104.6 3.0 
880 C16  C21 C20  109.7 1.5 
880 C16  C21 H211 110.4 3.0 
880 C20  C21 H211 110.7 3.0 
880 C16  C21 H212 110.5 3.0 
880 C20  C21 H212 110.4 3.0 
880 H211 C21 H212 105.1 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  122.5 3.0 
880 C5   C36 N51  115.1 3.0 
880 C47  C36 N51  123.0 0.8 
880 C35  C37 C38  120.0 0.7 
880 C35  C37 H37  120.9 3.0 
880 C38  C37 H37  119.1 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  119.4 3.0 
880 C41  C40 H40  120.6 3.0 
880 C35  C41 C40  120.8 0.8 
880 C35  C41 H41  119.8 3.0 
880 C40  C41 H41  119.6 3.0 
880 C36  C47 C48  117.0 0.6 
880 C36  C47 H47  121.9 3.0 
880 C48  C47 H47  121.6 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  117.5 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  109.3 3.0 
880 C56  C55 H55  107.5 3.0 
880 C60  C55 H55  108.7 3.0 
880 C55  C56 C57  111.2 0.8 
880 C55  C56 H561 110.6 3.0 
880 C57  C56 H561 109.7 3.0 
880 C55  C56 H562 111.3 3.0 
880 C57  C56 H562 109.1 3.0 
880 H561 C56 H562 104.7 3.0 
880 C56  C57 C58  111.3 1.1 
880 C56  C57 H571 110.2 3.0 
880 C58  C57 H571 110.2 3.0 
880 C56  C57 H572 109.9 3.0 
880 C58  C57 H572 110.5 3.0 
880 H571 C57 H572 104.7 3.0 
880 C57  C58 C59  110.9 1.1 
880 C57  C58 H581 110.3 3.0 
880 C59  C58 H581 110.4 3.0 
880 C57  C58 H582 110.2 3.0 
880 C59  C58 H582 110.2 3.0 
880 H581 C58 H582 104.7 3.0 
880 C58  C59 C60  111.3 1.1 
880 C58  C59 H591 110.3 3.0 
880 C60  C59 H591 110.1 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 110.8 3.0 
880 C59  C60 H601 109.8 3.0 
880 C55  C60 H602 110.4 3.0 
880 C59  C60 H602 109.7 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_07 C20 C21 N19  H202 both 
880 chir_08 C21 C20 C16  H212 both 
880 chir_09 C55 C60 C56  N54  both 
880 chir_10 C56 C57 C55  H562 both 
880 chir_11 C57 C58 C56  H572 both 
880 chir_12 C58 C59 C57  H582 both 
880 chir_13 C59 C60 C58  H592 both 
880 chir_14 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  

# 
# 
