# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 04:23:08 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: N-{5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[C@@H]4CCCN4
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 V91  V91  N-{5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl}-L-prolinamide  ligand  42  24  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_V91
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 V91  C10  C  C     0   0.569  -36.0771  37.4769   -2.3949
 V91  C13  C  C     0  -0.232  -38.7658  32.0005   -7.9341
 V91  C15  C  C     0  -0.252  -39.7258  33.9182   -7.9142
 V91  C21  C  CH2   0  -0.451  -35.2105  39.8207   -2.5744
 V91  C22  C  CH2   0  -0.492  -33.7620  39.4260   -2.8471
 V91  C01  C  CR5   0  -0.318  -38.2881  34.6906   -5.3037
 V91  C02  C  CR15  0  -0.178  -39.2796  35.6312   -5.3392
 V91  C03  C  CR15  0  -0.275  -39.0192  36.7393   -4.5073
 V91  C04  C  CR5   0   0.123  -37.8201  36.6244   -3.8519
 V91  C11  C  CH1   0  -0.294  -35.6691  38.7113   -1.6079
 V91  C14  C  C     0  -0.408  -39.6061  32.7899   -8.9699
 V91  C16  C  CR5   0   0.082  -40.8867  32.1614   -9.3845
 V91  C18  C  CR15  0  -0.508  -42.8190  31.3027  -10.5683
 V91  C19  C  CR15  0  -0.020  -42.8274  31.1457   -9.2191
 V91  C23  C  CH2   0  -0.285  -33.3103  38.7374   -1.5434
 V91  N07  N  N     0  -0.458  -38.9133  33.1138   -7.0127
 V91  N09  N  NH1   0  -0.704  -37.2955  37.5667   -2.9969
 V91  N20  N  N     0  -0.381  -41.7366  31.6330   -8.5621
 V91  N24  N  NH1   0  -0.579  -34.5226  38.4270   -0.7704
 V91  O08  O  O     0  -0.494  -37.2742  32.5965   -5.5733
 V91  O12  O  O     0  -0.441  -35.3811  36.4899   -2.5328
 V91  S05  S  S2    0   0.265  -37.0113  35.1508   -4.2260
 V91  S17  S  S2    0   0.245  -41.3778  32.0980  -11.0366
 V91  H1   H  H     0   0.252  -39.2192  31.0719   -7.5851
 V91  H2   H  H     0   0.258  -37.7356  31.8073   -8.2362
 V91  H3   H  H     0   0.266  -39.2708  34.8671   -8.2025
 V91  H4   H  H     0   0.259  -40.7426  34.0958   -7.5606
 V91  H5   H  HCH2  0   0.250  -35.2608  40.7762   -2.0490
 V91  H6   H  HCH2  0   0.248  -35.8159  39.9084   -3.4772
 V91  H7   H  HCH2  0   0.238  -33.7066  38.7352   -3.6902
 V91  H8   H  HCH2  0   0.248  -33.1393  40.2846   -3.0970
 V91  H9   H  HCR5  0   0.274  -40.1859  35.5467   -5.9202
 V91  H10  H  HCR5  0   0.277  -39.6787  37.5888   -4.3970
 V91  H11  H  HCH1  0   0.290  -36.5178  39.0319   -0.9979
 V91  H12  H  H     0   0.298  -39.0225  33.0929   -9.8377
 V91  H14  H  HCR5  0   0.307  -43.5651  30.9981  -11.2845
 V91  H16  H  HCR5  0   0.271  -43.6223  30.6719   -8.6609
 V91  H17  H  HCH2  0   0.221  -32.7465  37.8291   -1.7629
 V91  H18  H  HCH2  0   0.228  -32.6556  39.3844   -0.9581
 V91  H19  H  HNH1  0   0.430  -37.8559  38.3955   -2.8518
 V91  H20  H  HNH1  0   0.360  -34.5676  39.0244    0.0427
 V91  C06  C  C     0   0.513  -38.1224  33.3944   -5.9669

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
_chem_comp_bond.value_dist_neutron
 V91  C10  C11  single    1.520  0.020  1.520
 V91  C10  N09  single    1.362  0.020  1.362
 V91  C10  O12  double    1.216  0.020  1.216
 V91  C13  C14  single    1.550  0.020  1.550
 V91  C13  N07  single    1.453  0.020  1.453
 V91  C15  C14  single    1.550  0.020  1.550
 V91  C15  N07  single    1.456  0.020  1.456
 V91  C21  C22  single    1.526  0.020  1.526
 V91  C21  C11  single    1.541  0.020  1.541
 V91  C22  C23  single    1.542  0.020  1.542
 V91  C01  C02  aromatic  1.367  0.020  1.367
 V91  C01  C06  single    1.465  0.020  1.465
 V91  C01  S05  aromatic  1.733  0.020  1.733
 V91  C02  C03  aromatic  1.410  0.020  1.410
 V91  C03  C04  aromatic  1.371  0.020  1.371
 V91  C04  N09  single    1.376  0.020  1.376
 V91  C04  S05  aromatic  1.722  0.020  1.722
 V91  C06  N07  single    1.341  0.020  1.341
 V91  C06  O08  double    1.229  0.020  1.229
 V91  C11  N24  single    1.448  0.020  1.448
 V91  C14  C16  single    1.486  0.020  1.486
 V91  C16  N20  aromatic  1.295  0.020  1.295
 V91  C16  S17  aromatic  1.725  0.020  1.725
 V91  C18  C19  aromatic  1.358  0.020  1.358
 V91  C18  S17  aromatic  1.711  0.020  1.711
 V91  C19  N20  aromatic  1.363  0.020  1.363
 V91  C23  N24  single    1.471  0.020  1.471
 V91  C13  H1   single    0.970  0.020  1.090
 V91  C13  H2   single    0.970  0.020  1.090
 V91  C15  H3   single    0.970  0.020  1.090
 V91  C15  H4   single    0.970  0.020  1.090
 V91  C21  H5   single    0.970  0.020  1.090
 V91  C21  H6   single    0.970  0.020  1.090
 V91  C22  H7   single    0.970  0.020  1.090
 V91  C22  H8   single    0.970  0.020  1.090
 V91  C02  H9   single    0.930  0.020  1.080
 V91  C03  H10  single    0.930  0.020  1.080
 V91  C11  H11  single    0.970  0.020  1.090
 V91  C14  H12  single    0.970  0.020  1.090
 V91  C18  H14  single    0.930  0.020  1.080
 V91  C19  H16  single    0.930  0.020  1.080
 V91  C23  H17  single    0.970  0.020  1.090
 V91  C23  H18  single    0.970  0.020  1.090
 V91  N09  H19  single    0.860  0.020  1.020
 V91  N24  H20  single    0.890  0.020  1.040

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
 V91  O12  C10  N09  121.04  3.000
 V91  O12  C10  C11  124.37  3.000
 V91  N09  C10  C11  114.55  3.000
 V91  H2   C13  H1   109.29  3.000
 V91  H2   C13  N07  114.03  3.000
 V91  H1   C13  N07  114.04  3.000
 V91  H2   C13  C14  114.65  3.000
 V91  H1   C13  C14  114.97  3.000
 V91  N07  C13  C14   88.77  3.000
 V91  H4   C15  H3   109.43  3.000
 V91  H4   C15  N07  114.16  3.000
 V91  H3   C15  N07  114.29  3.000
 V91  H4   C15  C14  114.29  3.000
 V91  H3   C15  C14  114.89  3.000
 V91  N07  C15  C14   88.65  3.000
 V91  H6   C21  H5   107.61  3.000
 V91  H6   C21  C11  114.32  3.000
 V91  H5   C21  C11  108.33  3.000
 V91  H6   C21  C22  113.57  3.000
 V91  H5   C21  C22  110.87  3.000
 V91  C11  C21  C22  102.03  3.000
 V91  H8   C22  H7   107.01  3.000
 V91  H8   C22  C23  112.23  3.000
 V91  H7   C22  C23  110.83  3.000
 V91  H8   C22  C21  112.31  3.000
 V91  H7   C22  C21  110.48  3.000
 V91  C23  C22  C21  104.04  3.000
 V91  S05  C01  C06  115.66  3.000
 V91  S05  C01  C02  111.57  3.000
 V91  C06  C01  C02  132.75  3.000
 V91  H9   C02  C03  122.28  3.000
 V91  H9   C02  C01  124.66  3.000
 V91  C03  C02  C01  113.05  3.000
 V91  H10  C03  C04  123.40  3.000
 V91  H10  C03  C02  124.41  3.000
 V91  C04  C03  C02  112.19  3.000
 V91  S05  C04  N09  122.81  3.000
 V91  S05  C04  C03  112.24  3.000
 V91  N09  C04  C03  124.95  3.000
 V91  H11  C11  N24  110.46  3.000
 V91  H11  C11  C21  111.70  3.000
 V91  N24  C11  C21  105.57  3.000
 V91  H11  C11  C10  108.58  3.000
 V91  N24  C11  C10  110.65  3.000
 V91  C21  C11  C10  109.87  3.000
 V91  H12  C14  C16  110.94  3.000
 V91  H12  C14  C15  112.44  3.000
 V91  C16  C14  C15  115.56  3.000
 V91  H12  C14  C13  112.57  3.000
 V91  C16  C14  C13  116.00  3.000
 V91  C15  C14  C13   87.56  3.000
 V91  S17  C16  N20  113.97  3.000
 V91  S17  C16  C14  121.89  3.000
 V91  N20  C16  C14  124.13  3.000
 V91  H14  C18  S17  122.16  3.000
 V91  H14  C18  C19  128.53  3.000
 V91  S17  C18  C19  109.31  3.000
 V91  H16  C19  N20  119.76  3.000
 V91  H16  C19  C18  124.62  3.000
 V91  N20  C19  C18  115.62  3.000
 V91  H18  C23  H17  106.96  3.000
 V91  H18  C23  N24  109.75  3.000
 V91  H17  C23  N24  110.84  3.000
 V91  H18  C23  C22  111.38  3.000
 V91  H17  C23  C22  110.67  3.000
 V91  N24  C23  C22  107.28  3.000
 V91  C06  N07  C15  134.14  3.000
 V91  C06  N07  C13  126.53  3.000
 V91  C15  N07  C13   95.01  3.000
 V91  H19  N09  C04  116.05  3.000
 V91  H19  N09  C10  119.11  3.000
 V91  C04  N09  C10  124.78  3.000
 V91  C19  N20  C16  111.40  3.000
 V91  H20  N24  C23  109.57  3.000
 V91  H20  N24  C11  108.32  3.000
 V91  C23  N24  C11  107.89  3.000
 V91  C04  S05  C01   90.94  3.000
 V91  C18  S17  C16   89.70  3.000
 V91  O08  C06  N07  121.39  3.000
 V91  O08  C06  C01  120.48  3.000
 V91  N07  C06  C01  118.13  3.000

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
 V91  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 V91  CONST_02  C03  C04  S05  C01    0.00   0.0  0
 V91  CONST_03  C04  S05  C01  C02    0.00   0.0  0
 V91  CONST_04  S05  C04  C03  C02    0.00   0.0  0
 V91  CONST_05  S05  C01  C02  C03    0.00   0.0  0
 V91  CONST_06  C18  C19  N20  C16    0.00   0.0  0
 V91  CONST_07  C19  C18  S17  C16    0.00   0.0  0
 V91  CONST_08  N20  C16  S17  C18    0.00   0.0  0
 V91  CONST_09  S17  C16  N20  C19    0.00   0.0  0
 V91  CONST_10  S17  C18  C19  N20    0.00   0.0  0
 V91  CONST_11  C19  N20  C16  C14  180.00   0.0  0
 V91  CONST_12  C18  S17  C16  C14  180.00   0.0  0
 V91  CONST_13  N09  C04  S05  C01  180.00   0.0  0
 V91  CONST_14  N09  C04  C03  C02  180.00   0.0  0
 V91  CONST_15  C06  C01  C02  C03  180.00   0.0  0
 V91  CONST_16  C06  C01  S05  C04  180.00   0.0  0
 V91  CONST_17  C01  C06  N07  C13  180.00   0.0  0
 V91  CONST_19  H10  C03  C02  C01  180.00   0.0  0
 V91  CONST_20  H9   C02  C03  C04  180.00   0.0  0
 V91  CONST_21  H16  C19  N20  C16  180.00   0.0  0
 V91  CONST_22  H14  C18  S17  C16  180.00   0.0  0
 V91  CONST_23  O08  C06  N07  C13    0.00   0.0  0
 V91  CONST_25  C11  C10  N09  C04  180.00   0.0  0
 V91  CONST_26  C03  C04  N09  C10  180.00   0.0  0
 V91  CONST_27  S05  C04  N09  C10    0.00   0.0  0
 V91  CONST_28  H19  N09  C04  C03    0.00   0.0  0
 V91  CONST_29  O12  C10  N09  C04    0.00   0.0  0
 V91  Var_01    C14  C15  N07  C13   -0.77  30.0  1
 V91  Var_02    N24  C23  C22  C21   15.24  30.0  1
 V91  Var_03    C11  N24  C23  C22    7.98  30.0  1
 V91  Var_04    C23  C22  C21  C11  -30.80  30.0  1
 V91  Var_05    N07  C06  C01  C02   15.51  30.0  2

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
 V91  chir_01  C11  C10  C21  N24  positiv
 V91  chir_02  C14  C13  C15  C16  positiv

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
 V91  plan-1  C01  0.020
 V91  plan-1  C02  0.020
 V91  plan-1  C03  0.020
 V91  plan-1  C04  0.020
 V91  plan-1  N09  0.020
 V91  plan-1  S05  0.020
 V91  plan-1  H9   0.020
 V91  plan-1  H10  0.020
 V91  plan-1  C06  0.020
 V91  plan-2  C14  0.020
 V91  plan-2  C16  0.020
 V91  plan-2  C18  0.020
 V91  plan-2  C19  0.020
 V91  plan-2  N20  0.020
 V91  plan-2  S17  0.020
 V91  plan-2  H14  0.020
 V91  plan-2  H16  0.020
 V91  plan-3  C10  0.020
 V91  plan-3  C04  0.020
 V91  plan-3  C11  0.020
 V91  plan-3  N09  0.020
 V91  plan-3  O12  0.020
 V91  plan-3  H19  0.020
 V91  plan-4  C13  0.020
 V91  plan-4  C15  0.020
 V91  plan-4  C01  0.020
 V91  plan-4  N07  0.020
 V91  plan-4  O08  0.020
 V91  plan-4  C06  0.020

