# Produced by Grade Web Server http://grade.globalphasing.org
# --------- service provided by Global Phasing Ltd. ---------
#  
# GEN: Generated by GRADE_PDB_LIGAND 1.2.7 (February 19 2014)
# GEN: using MOGUL 1.6(RC5), CSD as535be, with quantum mechanics RM1
# Compound InChI NJNMAZNXKKBTPS-ZDUSSCGKSA-N
# Compound full name _3S_-N-_3-CHLORO-2-METHYLPHENYL_-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                25
#     bonds to hydrogen set to neutron values    23
#     bonds lengths set by partial QM             0
# Bond Angles
#     angles/sigmas set by mogul                 29
#     non-H angles set by partial QM              6
#     H bond angles set by partial QM            55
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     4
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM              6
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          1
#     bonds mogul indicates flat                  2
#     bonds mogul indicates 3-fold staggered      0
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM        6
#     other flat bonds after partial QM           1
#     sp3-sp3 set 3-fold staggered by QM          6
#     All other torsions (unrestrained)           8
# 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 
468 468 
'_3S_-N-_3-CHLORO-2-METHYLPHENYL_-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE' 
non-polymer 46 23 . 
data_comp_468
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 
468 C1   C  CH2  -0.051 -1.611 1.953 -2.155 
468 C2   C  CH2  -0.034 -0.918 2.627 -3.335 
468 C3   C  CH1  0.026  0.546  2.213 -3.407 
468 C4   C  CH2  -0.034 1.263  2.533 -2.101 
468 C5   C  CH2  -0.051 0.563  1.861 -0.923 
468 C6   C  CH2  -0.053 -0.899 2.261 -0.850 
468 C7   C  C    0.217  1.913  2.149 -5.504 
468 C8   C  CH2  0.037  2.449  3.141 -6.501 
468 C9   C  CH1  0.060  2.308  4.495 -5.802 
468 C10  C  CH2  0.026  1.186  4.274 -4.784 
468 N11  N  N    -0.298 1.226  2.824 -4.562 
468 C12  C  C    0.222  3.601  4.950 -5.159 
468 N13  N  NH1  -0.285 3.795  6.287 -5.168 
468 O14  O  O    -0.275 4.393  4.150 -4.668 
468 O15  O  O    -0.276 2.061  0.938 -5.527 
468 C15  C  CR6  0.038  4.904  6.983 -4.630 
468 C20  C  CR16 -0.040 5.036  7.114 -3.246 
468 C19  C  CR16 -0.059 6.110  7.813 -2.720 
468 C18  C  CR16 -0.043 7.052  8.379 -3.561 
468 C17  C  CR6  0.046  6.907  8.235 -4.928 
468 C16  C  CR6  -0.011 5.847  7.542 -5.509 
468 C23  C  CH3  -0.037 5.716  7.379 -7.005 
468 CL1  CL CL   -0.083 8.114  8.956 -5.944 
468 HN13 H  HNH1 0.155  3.096  6.893 -5.586 
468 H9   H  HCH1 0.041  1.992  5.258 -6.512 
468 H101 H  HCH2 0.047  1.303  4.847 -3.865 
468 H102 H  HCH2 0.047  0.226  4.583 -5.195 
468 H81  H  HCH2 0.037  3.463  2.874 -6.793 
468 H82  H  HCH2 0.037  1.871  3.098 -7.422 
468 H3   H  HCH1 0.050  0.570  1.132 -3.538 
468 H41  H  HCH2 0.028  1.307  3.606 -1.926 
468 H42  H  HCH2 0.028  2.305  2.220 -2.147 
468 H4   H  HCH2 0.027  1.072  2.118 0.005  
468 H5   H  HCH2 0.027  0.655  0.779 -1.000 
468 H7   H  HCH2 0.026  -1.391 1.755 -0.021 
468 H6   H  HCH2 0.026  -0.987 3.321 -0.617 
468 H8   H  HCH2 0.027  -1.658 0.877 -2.315 
468 H1   H  HCH2 0.027  -2.651 2.270 -2.107 
468 H2   H  HCH2 0.028  -1.435 2.385 -4.263 
468 H10  H  HCH2 0.028  -1.024 3.706 -3.231 
468 H18  H  HCR  0.063  7.902  8.931 -3.163 
468 H19  H  HCR  0.062  6.211  7.919 -1.641 
468 H20  H  HCR  0.064  4.313  6.670 -2.562 
468 H231 H  HCH3 0.028  5.974  8.292 -7.539 
468 H232 H  HCH3 0.028  6.368  6.601 -7.401 
468 H233 H  HCH3 0.028  4.692  7.136 -7.284 
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 
468 C1  C2   single   1.525 0.012 
468 C1  C6   single   1.516 0.018 
468 C1  H1   single   1.089 0.010 
468 C1  H8   single   1.089 0.010 
468 C2  C3   single   1.522 0.014 
468 C2  H10  single   1.089 0.010 
468 C2  H2   single   1.089 0.010 
468 C3  C4   single   1.522 0.014 
468 C3  H3   single   1.089 0.010 
468 C3  N11  single   1.470 0.014 
468 C4  C5   single   1.525 0.012 
468 C4  H41  single   1.089 0.010 
468 C4  H42  single   1.089 0.010 
468 C5  C6   single   1.516 0.018 
468 C5  H4   single   1.089 0.010 
468 C5  H5   single   1.089 0.010 
468 C6  H6   single   1.089 0.010 
468 C6  H7   single   1.089 0.010 
468 C7  C8   single   1.505 0.010 
468 C7  N11  single   1.346 0.013 
468 C7  O15  double   1.220 0.014 
468 C8  C9   single   1.531 0.022 
468 C8  H81  single   1.089 0.010 
468 C8  H82  single   1.089 0.010 
468 C9  C10  single   1.531 0.019 
468 C9  C12  single   1.509 0.020 
468 C9  H9   single   1.089 0.010 
468 C10 H101 single   1.089 0.010 
468 C10 H102 single   1.089 0.010 
468 C10 N11  single   1.465 0.014 
468 C12 N13  single   1.349 0.014 
468 C12 O14  double   1.228 0.012 
468 N13 C15  single   1.415 0.014 
468 N13 HN13 single   1.015 0.010 
468 C15 C16  aromatic 1.399 0.013 
468 C15 C20  aromatic 1.392 0.013 
468 C20 C19  aromatic 1.384 0.010 
468 C20 H20  single   1.089 0.010 
468 C19 C18  aromatic 1.384 0.010 
468 C19 H19  single   1.089 0.010 
468 C18 C17  aromatic 1.384 0.013 
468 C18 H18  single   1.089 0.010 
468 C17 C16  aromatic 1.392 0.008 
468 C17 CL1  single   1.734 0.012 
468 C16 C23  single   1.509 0.011 
468 C23 H231 single   1.089 0.010 
468 C23 H232 single   1.089 0.010 
468 C23 H233 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 
468 C2   C1  C6   111.3 1.1 
468 C2   C1  H1   109.9 3.0 
468 C6   C1  H1   110.5 3.0 
468 C2   C1  H8   110.1 3.0 
468 C6   C1  H8   110.3 3.0 
468 H1   C1  H8   104.6 3.0 
468 C1   C2  C3   110.9 1.4 
468 C1   C2  H10  109.0 3.0 
468 C3   C2  H10  111.3 3.0 
468 C1   C2  H2   110.1 3.0 
468 C3   C2  H2   110.7 3.0 
468 H10  C2  H2   104.9 3.0 
468 C2   C3  C4   111.0 1.7 
468 C2   C3  H3   107.8 3.0 
468 C4   C3  H3   107.9 3.0 
468 C2   C3  N11  111.5 0.7 
468 C4   C3  N11  111.5 0.7 
468 H3   C3  N11  107.1 3.0 
468 C3   C4  C5   110.9 1.4 
468 C3   C4  H41  111.2 3.0 
468 C5   C4  H41  109.5 3.0 
468 C3   C4  H42  110.5 3.0 
468 C5   C4  H42  110.2 3.0 
468 H41  C4  H42  104.5 3.0 
468 C4   C5  C6   111.3 1.1 
468 C4   C5  H4   109.8 3.0 
468 C6   C5  H4   110.4 3.0 
468 C4   C5  H5   110.2 3.0 
468 C6   C5  H5   110.3 3.0 
468 H4   C5  H5   104.7 3.0 
468 C1   C6  C5   110.9 1.1 
468 C1   C6  H6   110.2 3.0 
468 C5   C6  H6   110.2 3.0 
468 C1   C6  H7   110.3 3.0 
468 C5   C6  H7   110.4 3.0 
468 H6   C6  H7   104.7 3.0 
468 C8   C7  N11  108.3 1.0 
468 C8   C7  O15  127.1 1.2 
468 N11  C7  O15  124.9 1.1 
468 C7   C8  C9   104.4 1.3 
468 C7   C8  H81  110.3 3.0 
468 C9   C8  H81  115.0 3.0 
468 C7   C8  H82  110.2 3.0 
468 C9   C8  H82  111.9 3.0 
468 H81  C8  H82  105.0 3.0 
468 C8   C9  C10  104.3 3.0 
468 C8   C9  C12  111.4 3.0 
468 C10  C9  C12  112.9 3.0 
468 C8   C9  H9   111.1 3.0 
468 C10  C9  H9   109.1 3.0 
468 C12  C9  H9   108.0 3.0 
468 C9   C10 H101 114.3 3.0 
468 C9   C10 H102 110.8 3.0 
468 H101 C10 H102 105.4 3.0 
468 C9   C10 N11  102.2 1.8 
468 H101 C10 N11  112.7 3.0 
468 H102 C10 N11  111.2 3.0 
468 C3   N11 C7   124.9 3.0 
468 C3   N11 C10  121.3 3.0 
468 C7   N11 C10  113.7 1.0 
468 C9   C12 N13  114.8 0.6 
468 C9   C12 O14  122.0 0.9 
468 N13  C12 O14  124.2 1.1 
468 C12  N13 C15  126.5 2.4 
468 C12  N13 HN13 119.2 3.0 
468 C15  N13 HN13 114.3 3.0 
468 N13  C15 C16  119.2 1.6 
468 N13  C15 C20  121.9 2.2 
468 C16  C15 C20  121.3 0.8 
468 C15  C20 C19  119.0 1.7 
468 C15  C20 H20  121.4 3.0 
468 C19  C20 H20  118.9 3.0 
468 C20  C19 C18  120.4 0.9 
468 C20  C19 H19  119.9 3.0 
468 C18  C19 H19  119.8 3.0 
468 C19  C18 C17  119.4 0.7 
468 C19  C18 H18  121.1 3.0 
468 C17  C18 H18  119.8 3.0 
468 C18  C17 C16  123.1 0.4 
468 C18  C17 CL1  118.4 1.3 
468 C16  C17 CL1  119.6 0.6 
468 C15  C16 C17  116.7 3.0 
468 C15  C16 C23  121.1 0.9 
468 C17  C16 C23  122.1 1.0 
468 C16  C23 H231 111.8 3.0 
468 C16  C23 H232 112.8 3.0 
468 H231 C23 H232 106.3 3.0 
468 C16  C23 H233 110.3 3.0 
468 H231 C23 H233 107.3 3.0 
468 H232 C23 H233 108.1 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 
468 chir_01 C1  C6  C2   H1   both     
468 chir_02 C2  C3  C1   H10  both     
468 chir_03 C3  N11 C4   C2   both     
468 chir_04 C4  C5  C3   H42  both     
468 chir_05 C5  C6  C4   H5   both     
468 chir_06 C6  C5  C1   H6   both     
468 chir_07 C8  C9  C7   H82  both     
468 chir_08 C9  C12 C10  C8   positive 
468 chir_09 C10 N11 C9   H102 both     
468 chir_10 C23 C16 H233 H232 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 
468 csd-C12  C12  0.020 
468 csd-C12  C9   0.020 
468 csd-C12  N13  0.020 
468 csd-C12  O14  0.020 
468 csd-C15  C15  0.020 
468 csd-C15  N13  0.020 
468 csd-C15  C20  0.020 
468 csd-C15  C16  0.020 
468 csd-C17  C17  0.020 
468 csd-C17  C18  0.020 
468 csd-C17  C16  0.020 
468 csd-C17  CL1  0.020 
468 csd-C7   C7   0.020 
468 csd-C7   C8   0.020 
468 csd-C7   N11  0.020 
468 csd-C7   O15  0.020 
468 qm-C16   C16  0.020 
468 qm-C16   C15  0.020 
468 qm-C16   C17  0.020 
468 qm-C16   C23  0.020 
468 qm-C18   C18  0.020 
468 qm-C18   C19  0.020 
468 qm-C18   C17  0.020 
468 qm-C18   H18  0.020 
468 qm-C19   C19  0.020 
468 qm-C19   C20  0.020 
468 qm-C19   C18  0.020 
468 qm-C19   H19  0.020 
468 qm-C20   C20  0.020 
468 qm-C20   C15  0.020 
468 qm-C20   C19  0.020 
468 qm-C20   H20  0.020 
468 qm-N11   N11  0.020 
468 qm-N11   C3   0.020 
468 qm-N11   C7   0.020 
468 qm-N11   C10  0.020 
468 qm-N13   N13  0.020 
468 qm-N13   C12  0.020 
468 qm-N13   C15  0.020 
468 qm-N13   HN13 0.020 
468 qmf-01   C8   0.020 
468 qmf-01   C7   0.020 
468 qmf-01   N11  0.020 
468 qmf-01   C3   0.020 
468 ring6A-1 C15  0.020 
468 ring6A-1 C20  0.020 
468 ring6A-1 C19  0.020 
468 ring6A-1 C18  0.020 
468 ring6A-2 C20  0.020 
468 ring6A-2 C19  0.020 
468 ring6A-2 C18  0.020 
468 ring6A-2 C17  0.020 
468 ring6A-3 C19  0.020 
468 ring6A-3 C18  0.020 
468 ring6A-3 C17  0.020 
468 ring6A-3 C16  0.020 
468 ring6A-4 C18  0.020 
468 ring6A-4 C17  0.020 
468 ring6A-4 C16  0.020 
468 ring6A-4 C15  0.020 
468 ring6A-5 C17  0.020 
468 ring6A-5 C16  0.020 
468 ring6A-5 C15  0.020 
468 ring6A-5 C20  0.020 
468 ring6A-6 C16  0.020 
468 ring6A-6 C15  0.020 
468 ring6A-6 C20  0.020 
468 ring6A-6 C19  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 
468 qm-sp3sp3-01   C6  C1  C2  C3   180.0 15.0      3  
468 qm-sp3sp3-02   C2  C1  C6  C5   180.0 15.0      3  
468 qm-sp3sp3-03   C1  C2  C3  C4   180.0 15.0      3  
468 qm-sp3sp3-04   C2  C3  C4  C5   180.0 15.0      3  
468 other-001      C2  C3  N11 C10  0.0   1000000.0 10 
468 qm-sp3sp3-05   C3  C4  C5  C6   180.0 15.0      3  
468 qm-sp3sp3-06   C4  C5  C6  C1   180.0 15.0      3  
468 other-002      N11 C7  C8  C9   0.0   1000000.0 10 
468 qmf-01         C8  C7  N11 C3   180.0 1000000.0 2  
468 other-003      C7  C8  C9  C10  0.0   1000000.0 10 
468 other-004      C8  C9  C10 N11  0.0   1000000.0 10 
468 other-005      C8  C9  C12 N13  0.0   1000000.0 10 
468 other-006      C9  C10 N11 C3   0.0   1000000.0 10 
468 csd-ct-01A     C9  C12 N13 C15  180.0 10.0      1  
468 csd-ct-01B     O14 C12 N13 C15  0.0   10.0      1  
468 other-007      C12 N13 C15 C20  0.0   1000000.0 10 
468 CONST_ring6A-6 C16 C15 C20 C19  0.0   1000000.0 0  
468 CONST_ring6A-5 C20 C15 C16 C17  0.0   1000000.0 0  
468 CONST_ring6A-1 C15 C20 C19 C18  0.0   1000000.0 0  
468 CONST_ring6A-2 C20 C19 C18 C17  0.0   1000000.0 0  
468 CONST_ring6A-3 C19 C18 C17 C16  0.0   1000000.0 0  
468 CONST_ring6A-4 C18 C17 C16 C15  0.0   1000000.0 0  
468 other-008      C15 C16 C23 H231 0.0   1000000.0 10 

# 
# 
