# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 18:56:54 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2
#
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
 17V  17V  2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide  ligand  43  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_17V
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
 17V  C1   C  CH3   0  -0.643   3.8650  -2.6924  -1.1140
 17V  C2   C  CH1   0  -0.132   3.9810  -1.9262   0.1956
 17V  C3   C  CH3   0  -0.647   4.9636  -2.5753   1.1568
 17V  N4   N  NR5   0  -0.323   4.3508  -0.5341  -0.0581
 17V  C5   C  CR5   0   0.511   3.5936   0.5774  -0.0966
 17V  N6   N  N     0  -0.463   4.3638   1.6263  -0.3308
 17V  C7   C  CR15  0  -0.017   5.5898   1.0885  -0.4368
 17V  N8   N  N     0  -0.248   5.6257  -0.2133  -0.2881
 17V  C9   C  CR5   0  -0.282   2.1586   0.6730   0.0896
 17V  C10  C  CR15  0  -0.234   1.5061   1.7618   0.6030
 17V  C11  C  CR5   0   0.231   0.0994   1.6233   0.5973
 17V  C12  C  CR5   0  -0.245  -0.3003   0.4279   0.0560
 17V  S13  S  S2    0   0.265   1.0373  -0.5252  -0.4412
 17V  C14  C  CR6   0   0.022  -1.6813  -0.0135  -0.0597
 17V  C15  C  CR16  0  -0.302  -2.0780  -1.3263   0.1878
 17V  C16  C  CR16  0  -0.283  -3.4100  -1.6929   0.1102
 17V  C17  C  CR6   0  -0.041  -4.3788  -0.7469  -0.2178
 17V  C18  C  CR16  0  -0.352  -3.9900   0.5593  -0.4977
 17V  C19  C  CR6   0   0.339  -2.6567   0.9277  -0.4248
 17V  O20  O  O2    0  -0.494  -2.2904   2.1678  -0.8321
 17V  C21  C  CH2   0  -0.162  -1.8560   3.1345   0.1198
 17V  C22  C  CH2   0  -0.611  -0.8995   2.5786   1.1685
 17V  C23  C  C     0   0.491  -5.8342  -1.0824  -0.3257
 17V  O24  O  O     0  -0.478  -6.5863  -0.4037  -1.0112
 17V  N25  N  NH2   0  -0.812  -6.2442  -2.1570   0.3635
 17V  H1   H  HCH3  0   0.239   4.8322  -2.7508  -1.6145
 17V  H2   H  HCH3  0   0.244   3.5220  -3.7079  -0.9183
 17V  H3   H  HCH3  0   0.238   3.1546  -2.2244  -1.7963
 17V  H4   H  HCH1  0   0.263   3.0076  -1.8928   0.6865
 17V  H5   H  HCH3  0   0.245   5.0690  -1.9956   2.0732
 17V  H6   H  HCH3  0   0.244   4.5886  -3.5627   1.4237
 17V  H7   H  HCH3  0   0.238   5.9464  -2.6983   0.7048
 17V  H8   H  HCR5  0   0.272   6.4791   1.6674  -0.6351
 17V  H9   H  HCR5  0   0.269   2.0245   2.6281   0.9895
 17V  H10  H  HCR6  0   0.266  -1.3365  -2.0685   0.4565
 17V  H11  H  HCR6  0   0.265  -3.6738  -2.7260   0.2947
 17V  H12  H  HCR6  0   0.272  -4.7269   1.2965  -0.7904
 17V  H13  H  HCH2  0   0.244  -1.3622   3.9041  -0.4727
 17V  H14  H  HCH2  0   0.234  -2.7185   3.5895   0.6169
 17V  H15  H  HCH2  0   0.269  -1.4698   2.0699   1.9513
 17V  H16  H  HCH2  0   0.285  -0.4008   3.4217   1.6486
 17V  H17  H  HNH2  0   0.414  -5.6620  -2.6178   1.0407
 17V  H18  H  HNH2  0   0.407  -7.2173  -2.4163   0.3481

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
 17V  C3   C2   single    1.520  0.020  1.520
 17V  C1   C2   single    1.522  0.020  1.522
 17V  C2   N4   single    1.463  0.020  1.463
 17V  N8   N4   aromatic  1.335  0.020  1.335
 17V  N8   C7   aromatic  1.311  0.020  1.311
 17V  N4   C5   aromatic  1.345  0.020  1.345
 17V  C7   N6   aromatic  1.343  0.020  1.343
 17V  C5   N6   aromatic  1.322  0.020  1.322
 17V  C5   C9   single    1.450  0.020  1.450
 17V  S13  C9   aromatic  1.725  0.020  1.725
 17V  S13  C12  aromatic  1.716  0.020  1.716
 17V  C9   C10  aromatic  1.369  0.020  1.369
 17V  C15  C16  aromatic  1.384  0.020  1.384
 17V  C15  C14  aromatic  1.394  0.020  1.394
 17V  O24  C23  double    1.223  0.020  1.223
 17V  C16  C17  aromatic  1.393  0.020  1.393
 17V  C12  C14  aromatic  1.454  0.020  1.454
 17V  C12  C11  aromatic  1.372  0.020  1.372
 17V  C14  C19  aromatic  1.404  0.020  1.404
 17V  C17  C23  single    1.497  0.020  1.497
 17V  C17  C18  aromatic  1.391  0.020  1.391
 17V  C23  N25  single    1.341  0.020  1.341
 17V  C10  C11  aromatic  1.413  0.020  1.413
 17V  C19  C18  aromatic  1.385  0.020  1.385
 17V  C19  O20  single    1.356  0.020  1.356
 17V  C11  C22  single    1.496  0.020  1.496
 17V  O20  C21  single    1.424  0.020  1.424
 17V  C22  C21  single    1.524  0.020  1.524
 17V  C1   H1   single    0.970  0.020  1.090
 17V  C1   H2   single    0.970  0.020  1.090
 17V  C1   H3   single    0.970  0.020  1.090
 17V  C2   H4   single    0.970  0.020  1.090
 17V  C3   H5   single    0.970  0.020  1.090
 17V  C3   H6   single    0.970  0.020  1.090
 17V  C3   H7   single    0.970  0.020  1.090
 17V  C7   H8   single    0.930  0.020  1.080
 17V  C10  H9   single    0.930  0.020  1.080
 17V  C15  H10  single    0.930  0.020  1.080
 17V  C16  H11  single    0.930  0.020  1.080
 17V  C18  H12  single    0.930  0.020  1.080
 17V  C21  H13  single    0.970  0.020  1.090
 17V  C21  H14  single    0.970  0.020  1.090
 17V  C22  H15  single    0.970  0.020  1.090
 17V  C22  H16  single    0.970  0.020  1.090
 17V  N25  H17  single    0.860  0.020  1.020
 17V  N25  H18  single    0.860  0.020  1.020

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
 17V  H3   C1   H2   107.89  3.000
 17V  H3   C1   H1   108.27  3.000
 17V  H2   C1   H1   108.16  3.000
 17V  H3   C1   C2   111.84  3.000
 17V  H2   C1   C2   109.80  3.000
 17V  H1   C1   C2   110.75  3.000
 17V  H4   C2   N4   105.94  3.000
 17V  H4   C2   C3   107.78  3.000
 17V  N4   C2   C3   110.65  3.000
 17V  H4   C2   C1   109.56  3.000
 17V  N4   C2   C1   110.44  3.000
 17V  C3   C2   C1   112.24  3.000
 17V  H7   C3   H6   108.06  3.000
 17V  H7   C3   H5   108.78  3.000
 17V  H6   C3   H5   108.03  3.000
 17V  H7   C3   C2   111.67  3.000
 17V  H6   C3   C2   108.63  3.000
 17V  H5   C3   C2   111.55  3.000
 17V  N8   N4   C5   109.52  3.000
 17V  C5   N4   C2   130.47  3.000
 17V  N8   N4   C2   120.01  3.000
 17V  C9   C5   N6   123.15  3.000
 17V  C9   C5   N4   127.42  3.000
 17V  N6   C5   N4   109.43  3.000
 17V  C7   N6   C5   103.18  3.000
 17V  H8   C7   N8   122.06  3.000
 17V  H8   C7   N6   123.49  3.000
 17V  N8   C7   N6   114.44  3.000
 17V  C7   N8   N4   103.42  3.000
 17V  S13  C9   C10  110.97  3.000
 17V  C10  C9   C5   124.90  3.000
 17V  S13  C9   C5   123.92  3.000
 17V  H9   C10  C11  123.86  3.000
 17V  H9   C10  C9   122.87  3.000
 17V  C11  C10  C9   113.26  3.000
 17V  C22  C11  C12  120.85  3.000
 17V  C22  C11  C10  126.91  3.000
 17V  C12  C11  C10  112.14  3.000
 17V  C14  C12  S13  123.26  3.000
 17V  C14  C12  C11  124.92  3.000
 17V  S13  C12  C11  111.79  3.000
 17V  C12  S13  C9    91.82  3.000
 17V  C19  C14  C15  118.68  3.000
 17V  C19  C14  C12  118.49  3.000
 17V  C15  C14  C12  122.82  3.000
 17V  H10  C15  C16  119.44  3.000
 17V  H10  C15  C14  119.65  3.000
 17V  C16  C15  C14  120.91  3.000
 17V  H11  C16  C17  121.26  3.000
 17V  H11  C16  C15  118.56  3.000
 17V  C17  C16  C15  120.18  3.000
 17V  C23  C17  C18  117.87  3.000
 17V  C18  C17  C16  119.37  3.000
 17V  C23  C17  C16  122.73  3.000
 17V  H12  C18  C19  119.23  3.000
 17V  H12  C18  C17  120.23  3.000
 17V  C19  C18  C17  120.54  3.000
 17V  O20  C19  C18  119.18  3.000
 17V  O20  C19  C14  120.25  3.000
 17V  C18  C19  C14  120.28  3.000
 17V  C21  O20  C19  120.16  3.000
 17V  H14  C21  H13  108.08  3.000
 17V  H14  C21  C22  109.48  3.000
 17V  H13  C21  C22  110.32  3.000
 17V  H14  C21  O20  110.20  3.000
 17V  H13  C21  O20  104.73  3.000
 17V  C22  C21  O20  113.81  3.000
 17V  H16  C22  H15  106.43  3.000
 17V  H16  C22  C21  107.92  3.000
 17V  H15  C22  C21  109.55  3.000
 17V  H16  C22  C11  110.88  3.000
 17V  H15  C22  C11  108.94  3.000
 17V  C21  C22  C11  112.90  3.000
 17V  N25  C23  O24  123.01  3.000
 17V  N25  C23  C17  116.09  3.000
 17V  O24  C23  C17  120.90  3.000
 17V  H18  N25  H17  116.87  3.000
 17V  H18  N25  C23  119.60  3.000
 17V  H17  N25  C23  122.46  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
 17V  CONST_01  N6   C7   N8   N4      0.00   0.0  0
 17V  CONST_02  C7   N6   C5   N4      0.00   0.0  0
 17V  CONST_05  C7   N8   N4   C5      0.00   0.0  0
 17V  CONST_06  N8   C7   N6   C5      0.00   0.0  0
 17V  CONST_07  C12  S13  C9   C5    180.00   0.0  0
 17V  CONST_08  C11  C10  C9   C5    180.00   0.0  0
 17V  CONST_09  N8   N4   C5   N6      0.00   0.0  0
 17V  CONST_12  C9   C5   N6   C7    180.00   0.0  0
 17V  CONST_13  C9   C5   N4   N8    180.00   0.0  0
 17V  CONST_14  C14  C12  S13  C9    180.00   0.0  0
 17V  CONST_15  C11  C12  S13  C9      0.00   0.0  0
 17V  CONST_16  C12  C11  C10  C9      0.00   0.0  0
 17V  CONST_17  C12  S13  C9   C10     0.00   0.0  0
 17V  CONST_18  S13  C12  C11  C10     0.00   0.0  0
 17V  CONST_19  C14  C12  C11  C10   180.00   0.0  0
 17V  CONST_22  S13  C9   C10  C11     0.00   0.0  0
 17V  CONST_23  C16  C15  C14  C12   180.00   0.0  0
 17V  CONST_24  C18  C19  C14  C12   180.00   0.0  0
 17V  CONST_27  C17  C16  C15  C14     0.00   0.0  0
 17V  CONST_28  C17  C18  C19  C14     0.00   0.0  0
 17V  CONST_29  C18  C17  C16  C15     0.00   0.0  0
 17V  CONST_30  C18  C19  C14  C15     0.00   0.0  0
 17V  CONST_31  C19  C14  C15  C16     0.00   0.0  0
 17V  CONST_32  C19  C18  C17  C16     0.00   0.0  0
 17V  CONST_33  C7   N8   N4   C2    180.00   0.0  0
 17V  CONST_34  N6   C5   N4   C2    180.00   0.0  0
 17V  CONST_35  C9   C5   N4   C2      0.00   0.0  0
 17V  CONST_36  C23  C17  C16  C15   180.00   0.0  0
 17V  CONST_37  C23  C17  C18  C19   180.00   0.0  0
 17V  CONST_38  H8   C7   N8   N4    180.00   0.0  0
 17V  CONST_39  H9   C10  C9   C5      0.00   0.0  0
 17V  CONST_40  H10  C15  C14  C12     0.00   0.0  0
 17V  CONST_41  H11  C16  C15  C14   180.00   0.0  0
 17V  CONST_42  H12  C18  C19  C14   180.00   0.0  0
 17V  CONST_43  H17  N25  C23  C17     0.00   0.0  0
 17V  CONST_44  H18  N25  C23  C17   180.00   0.0  0
 17V  Var_01    C21  C22  C11  C10   119.06  30.0  1
 17V  Var_02    O20  C21  C22  C11    40.37  30.0  1
 17V  Var_03    C22  C21  O20  C19    43.53  30.0  1
 17V  Var_04    N8   N4   C2   C1    -80.84  30.0  2
 17V  Var_05    O24  C23  C17  C16  -155.84  30.0  2
 17V  Var_06    H5   C3   C2   N4     53.76  30.0  3
 17V  Var_07    H1   C1   C2   N4     64.55  30.0  3

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
 17V  plan-1  C2   0.020
 17V  plan-1  N4   0.020
 17V  plan-1  C5   0.020
 17V  plan-1  N6   0.020
 17V  plan-1  C7   0.020
 17V  plan-1  N8   0.020
 17V  plan-1  C9   0.020
 17V  plan-1  H8   0.020
 17V  plan-2  C5   0.020
 17V  plan-2  C9   0.020
 17V  plan-2  C10  0.020
 17V  plan-2  C11  0.020
 17V  plan-2  C12  0.020
 17V  plan-2  S13  0.020
 17V  plan-2  C14  0.020
 17V  plan-2  C22  0.020
 17V  plan-2  H9   0.020
 17V  plan-3  C12  0.020
 17V  plan-3  C14  0.020
 17V  plan-3  C15  0.020
 17V  plan-3  C16  0.020
 17V  plan-3  C17  0.020
 17V  plan-3  C18  0.020
 17V  plan-3  C19  0.020
 17V  plan-3  O20  0.020
 17V  plan-3  C23  0.020
 17V  plan-3  H10  0.020
 17V  plan-3  H11  0.020
 17V  plan-3  H12  0.020
 17V  plan-4  C17  0.020
 17V  plan-4  C23  0.020
 17V  plan-4  O24  0.020
 17V  plan-4  N25  0.020
 17V  plan-4  H17  0.020
 17V  plan-4  H18  0.020

