# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:44:31 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
#
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
 BVY  BVY  (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one  ligand  51  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BVY
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
 BVY  C02  C  CR5   0   0.642   7.8048   1.3476   0.6178
 BVY  C04  C  C     0  -0.044   7.6583  -0.6814  -0.5455
 BVY  C05  C  CH2   0  -0.571   7.0488  -1.9244   0.1142
 BVY  C07  C  CR15  0  -0.362   5.1673  -0.4524  -0.7754
 BVY  C08  C  CH2   0  -0.420   3.9666   0.4716  -0.6878
 BVY  C09  C  CH2   0  -0.416   2.6394  -0.2622  -0.5380
 BVY  C10  C  CH2   0  -0.420   1.4469   0.6861  -0.5369
 BVY  C11  C  CH2   0  -0.416   0.1215  -0.0339  -0.3295
 BVY  C12  C  CH2   0  -0.504  -1.0720   0.9216  -0.3442
 BVY  C13  C  CR5   0   0.173  -2.3668   0.2323  -0.0850
 BVY  C14  C  CR15  0  -0.102  -3.2423   0.3872   0.9599
 BVY  C17  C  CR6   0   0.134  -6.6694  -0.5594   0.7022
 BVY  C18  C  CR16  0  -0.316  -7.5449  -1.6115   0.4694
 BVY  C19  C  CR16  0  -0.225  -8.7159  -1.4023  -0.2491
 BVY  C20  C  CR16  0  -0.415  -9.0218  -0.1454  -0.7470
 BVY  C21  C  CR6   0   0.541  -8.1326   0.8864  -0.5055
 BVY  C23  C  CR16  0  -0.437  -6.9663   0.7084   0.2087
 BVY  C26  C  C     0  -0.064   6.5057   0.2619  -1.0022
 BVY  F22  F  F     0  -0.314  -8.4191   2.1095  -0.9793
 BVY  N03  N  NR15  0  -0.661   8.3970   0.1533   0.3649
 BVY  N15  N  NR5   0  -0.252  -4.2207  -0.5013   0.7103
 BVY  N24  N  N     0  -0.097  -3.9817  -1.1641  -0.4042
 BVY  N25  N  N     0  -0.323  -2.8694  -0.7303  -0.8914
 BVY  N27  N  NR15  0  -0.657   6.6832   1.4105  -0.1505
 BVY  O01  O  O     0  -0.529   8.2067   2.2104   1.3838
 BVY  S06  S  S2    0  -0.024   5.4248  -1.4275   0.7437
 BVY  H1   H  H     0   0.277   8.2826  -0.9915  -1.3861
 BVY  H2   H  HCH2  0   0.275   6.9274  -2.7175  -0.6251
 BVY  H3   H  HCH2  0   0.289   7.6684  -2.3077   0.9242
 BVY  H4   H  HCR5  0   0.275   5.0221  -1.1575  -1.6009
 BVY  H5   H  HCH2  0   0.231   4.0980   1.1661   0.1464
 BVY  H6   H  HCH2  0   0.239   3.9427   1.0796  -1.5994
 BVY  H7   H  HCH2  0   0.219   2.5277  -0.9894  -1.3489
 BVY  H8   H  HCH2  0   0.218   2.6388  -0.8401   0.3922
 BVY  H9   H  HCH2  0   0.215   1.5796   1.4340   0.2522
 BVY  H10  H  HCH2  0   0.215   1.4213   1.2401  -1.4818
 BVY  H11  H  HCH2  0   0.223  -0.0116  -0.7924  -1.1064
 BVY  H12  H  HCH2  0   0.221   0.1417  -0.5700   0.6246
 BVY  H13  H  HCH2  0   0.243  -0.9308   1.6961   0.4127
 BVY  H14  H  HCH2  0   0.244  -1.1113   1.4364  -1.3089
 BVY  H15  H  HCR5  0   0.308  -3.2421   1.0317   1.8225
 BVY  H16  H  HCH2  0   0.295  -5.3772  -0.1250   2.3631
 BVY  H17  H  HCH2  0   0.298  -5.3577  -1.8076   1.8566
 BVY  H18  H  HCR6  0   0.264  -7.3124  -2.5988   0.8474
 BVY  H19  H  HCR6  0   0.272  -9.3940  -2.2259  -0.4279
 BVY  H20  H  HCR6  0   0.283  -9.9288   0.0309  -1.3102
 BVY  H21  H  HCR6  0   0.277  -6.3022   1.5477   0.3794
 BVY  H22  H  H     0   0.281   6.5968   0.5338  -2.0577
 BVY  H23  H  HNR5  0   0.399   9.1442  -0.1988   0.9393
 BVY  H24  H  HNR5  0   0.399   6.2554   2.2974  -0.3557
 BVY  C16  C  CH2   0  -0.378  -5.4094  -0.7812   1.4939

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
 BVY  F22  C21  single    1.343  0.020  1.343
 BVY  C23  C21  aromatic  1.379  0.020  1.379
 BVY  C23  C17  aromatic  1.393  0.020  1.393
 BVY  C21  C20  aromatic  1.383  0.020  1.383
 BVY  C16  C17  single    1.504  0.020  1.504
 BVY  C16  N15  single    1.451  0.020  1.451
 BVY  C17  C18  aromatic  1.388  0.020  1.388
 BVY  C20  C19  aromatic  1.386  0.020  1.386
 BVY  N15  N24  aromatic  1.319  0.020  1.319
 BVY  N15  C14  aromatic  1.345  0.020  1.345
 BVY  N24  N25  aromatic  1.290  0.020  1.290
 BVY  C14  C13  aromatic  1.372  0.020  1.372
 BVY  C18  C19  aromatic  1.390  0.020  1.390
 BVY  N25  C13  aromatic  1.353  0.020  1.353
 BVY  C11  C10  single    1.522  0.020  1.522
 BVY  C11  C12  single    1.529  0.020  1.529
 BVY  C13  C12  single    1.490  0.020  1.490
 BVY  C10  C09  single    1.524  0.020  1.524
 BVY  C09  C08  single    1.524  0.020  1.524
 BVY  C08  C07  single    1.518  0.020  1.518
 BVY  C07  C26  single    1.534  0.020  1.534
 BVY  C07  S06  single    1.823  0.020  1.823
 BVY  C26  N27  single    1.441  0.020  1.441
 BVY  C26  C04  single    1.558  0.020  1.558
 BVY  N27  C02  single    1.361  0.020  1.361
 BVY  S06  C05  single    1.811  0.020  1.811
 BVY  C04  C05  single    1.534  0.020  1.534
 BVY  C04  N03  single    1.439  0.020  1.439
 BVY  C02  N03  single    1.357  0.020  1.357
 BVY  C02  O01  double    1.222  0.020  1.222
 BVY  C04  H1   single    0.970  0.020  1.090
 BVY  C05  H2   single    0.970  0.020  1.090
 BVY  C05  H3   single    0.970  0.020  1.090
 BVY  C07  H4   single    0.970  0.020  1.090
 BVY  C08  H5   single    0.970  0.020  1.090
 BVY  C08  H6   single    0.970  0.020  1.090
 BVY  C09  H7   single    0.970  0.020  1.090
 BVY  C09  H8   single    0.970  0.020  1.090
 BVY  C10  H9   single    0.970  0.020  1.090
 BVY  C10  H10  single    0.970  0.020  1.090
 BVY  C11  H11  single    0.970  0.020  1.090
 BVY  C11  H12  single    0.970  0.020  1.090
 BVY  C12  H13  single    0.970  0.020  1.090
 BVY  C12  H14  single    0.970  0.020  1.090
 BVY  C14  H15  single    0.930  0.020  1.080
 BVY  C16  H16  single    0.970  0.020  1.090
 BVY  C16  H17  single    0.970  0.020  1.090
 BVY  C18  H18  single    0.930  0.020  1.080
 BVY  C19  H19  single    0.930  0.020  1.080
 BVY  C20  H20  single    0.930  0.020  1.080
 BVY  C23  H21  single    0.930  0.020  1.080
 BVY  C26  H22  single    0.970  0.020  1.090
 BVY  N03  H23  single    0.860  0.020  1.020
 BVY  N27  H24  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
 BVY  O01  C02  N27  126.33  3.000
 BVY  O01  C02  N03  126.50  3.000
 BVY  N27  C02  N03  107.16  3.000
 BVY  H1   C04  N03  110.99  3.000
 BVY  H1   C04  C26  111.67  3.000
 BVY  N03  C04  C26  102.35  3.000
 BVY  H1   C04  C05  109.16  3.000
 BVY  N03  C04  C05  113.71  3.000
 BVY  C26  C04  C05  108.84  3.000
 BVY  H3   C05  H2   108.14  3.000
 BVY  H3   C05  S06  110.37  3.000
 BVY  H2   C05  S06  109.58  3.000
 BVY  H3   C05  C04  112.27  3.000
 BVY  H2   C05  C04  110.00  3.000
 BVY  S06  C05  C04  106.46  3.000
 BVY  H4   C07  S06  107.60  3.000
 BVY  H4   C07  C26  107.70  3.000
 BVY  S06  C07  C26  104.41  3.000
 BVY  H4   C07  C08  109.31  3.000
 BVY  S06  C07  C08  112.91  3.000
 BVY  C26  C07  C08  114.54  3.000
 BVY  H6   C08  H5   106.55  3.000
 BVY  H6   C08  C09  109.27  3.000
 BVY  H5   C08  C09  109.60  3.000
 BVY  H6   C08  C07  107.87  3.000
 BVY  H5   C08  C07  109.61  3.000
 BVY  C09  C08  C07  113.67  3.000
 BVY  H8   C09  H7   106.17  3.000
 BVY  H8   C09  C10  109.11  3.000
 BVY  H7   C09  C10  109.51  3.000
 BVY  H8   C09  C08  109.76  3.000
 BVY  H7   C09  C08  109.62  3.000
 BVY  C10  C09  C08  112.46  3.000
 BVY  H10  C10  H9   106.19  3.000
 BVY  H10  C10  C11  109.65  3.000
 BVY  H9   C10  C11  109.28  3.000
 BVY  H10  C10  C09  109.42  3.000
 BVY  H9   C10  C09  109.31  3.000
 BVY  C11  C10  C09  112.77  3.000
 BVY  H12  C11  H11  106.36  3.000
 BVY  H12  C11  C12  109.19  3.000
 BVY  H11  C11  C12  109.36  3.000
 BVY  H12  C11  C10  109.53  3.000
 BVY  H11  C11  C10  109.70  3.000
 BVY  C12  C11  C10  112.50  3.000
 BVY  H14  C12  H13  106.38  3.000
 BVY  H14  C12  C13  109.87  3.000
 BVY  H13  C12  C13  108.66  3.000
 BVY  H14  C12  C11  109.30  3.000
 BVY  H13  C12  C11  109.62  3.000
 BVY  C13  C12  C11  112.81  3.000
 BVY  N25  C13  C14  107.30  3.000
 BVY  N25  C13  C12  123.27  3.000
 BVY  C14  C13  C12  129.42  3.000
 BVY  H15  C14  N15  122.97  3.000
 BVY  H15  C14  C13  132.66  3.000
 BVY  N15  C14  C13  104.38  3.000
 BVY  C23  C17  C18  119.74  3.000
 BVY  C18  C17  C16  120.31  3.000
 BVY  C23  C17  C16  119.95  3.000
 BVY  H18  C18  C19  119.93  3.000
 BVY  H18  C18  C17  119.81  3.000
 BVY  C19  C18  C17  120.26  3.000
 BVY  H19  C19  C20  119.52  3.000
 BVY  H19  C19  C18  119.93  3.000
 BVY  C20  C19  C18  120.54  3.000
 BVY  H20  C20  C21  120.54  3.000
 BVY  H20  C20  C19  121.31  3.000
 BVY  C21  C20  C19  118.15  3.000
 BVY  F22  C21  C23  118.74  3.000
 BVY  C23  C21  C20  122.53  3.000
 BVY  F22  C21  C20  118.73  3.000
 BVY  H21  C23  C21  119.99  3.000
 BVY  H21  C23  C17  121.24  3.000
 BVY  C21  C23  C17  118.77  3.000
 BVY  H22  C26  N27  111.22  3.000
 BVY  H22  C26  C07  109.34  3.000
 BVY  N27  C26  C07  113.04  3.000
 BVY  H22  C26  C04  111.83  3.000
 BVY  N27  C26  C04  102.61  3.000
 BVY  C07  C26  C04  108.68  3.000
 BVY  H23  N03  C04  122.64  3.000
 BVY  H23  N03  C02  121.72  3.000
 BVY  C04  N03  C02  113.86  3.000
 BVY  N24  N15  C16  120.53  3.000
 BVY  N24  N15  C14  110.92  3.000
 BVY  C16  N15  C14  128.55  3.000
 BVY  N25  N24  N15  107.86  3.000
 BVY  N24  N25  C13  109.55  3.000
 BVY  H24  N27  C26  122.00  3.000
 BVY  H24  N27  C02  120.43  3.000
 BVY  C26  N27  C02  113.48  3.000
 BVY  C07  S06  C05   89.07  3.000
 BVY  H17  C16  H16  107.47  3.000
 BVY  H17  C16  N15  108.82  3.000
 BVY  H16  C16  N15  106.88  3.000
 BVY  H17  C16  C17  110.72  3.000
 BVY  H16  C16  C17  110.84  3.000
 BVY  N15  C16  C17  111.93  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
 BVY  CONST_01  N24  N15  C14  C13     0.00   0.0  0
 BVY  CONST_02  N15  N24  N25  C13     0.00   0.0  0
 BVY  CONST_03  N25  N24  N15  C14     0.00   0.0  0
 BVY  CONST_04  N24  N25  C13  C14     0.00   0.0  0
 BVY  CONST_05  C20  C21  C23  C17     0.00   0.0  0
 BVY  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 BVY  CONST_07  C21  C23  C17  C18     0.00   0.0  0
 BVY  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 BVY  CONST_09  C23  C21  C20  C19     0.00   0.0  0
 BVY  CONST_10  C23  C17  C18  C19     0.00   0.0  0
 BVY  CONST_11  N25  C13  C14  N15     0.00   0.0  0
 BVY  CONST_12  N27  C02  N03  C04     0.00   0.0  0
 BVY  CONST_13  N03  C02  N27  C26     0.00   0.0  0
 BVY  CONST_14  N15  C14  C13  C12   180.00   0.0  0
 BVY  CONST_15  N24  N25  C13  C12   180.00   0.0  0
 BVY  CONST_16  C16  N15  C14  C13   180.00   0.0  0
 BVY  CONST_17  C21  C23  C17  C16   180.00   0.0  0
 BVY  CONST_18  C19  C18  C17  C16   180.00   0.0  0
 BVY  CONST_19  N25  N24  N15  C16   180.00   0.0  0
 BVY  CONST_20  F22  C21  C23  C17   180.00   0.0  0
 BVY  CONST_21  F22  C21  C20  C19   180.00   0.0  0
 BVY  CONST_22  O01  C02  N03  C04   180.00   0.0  0
 BVY  CONST_23  O01  C02  N27  C26   180.00   0.0  0
 BVY  CONST_24  H19  C19  C18  C17   180.00   0.0  0
 BVY  CONST_25  H21  C23  C17  C18   180.00   0.0  0
 BVY  CONST_26  H20  C20  C19  C18   180.00   0.0  0
 BVY  CONST_27  H18  C18  C19  C20   180.00   0.0  0
 BVY  CONST_28  H15  C14  N15  N24   180.00   0.0  0
 BVY  CONST_30  H23  N03  C02  N27   180.00   0.0  0
 BVY  Var_01    C17  C16  N15  C14   121.29  30.0  1
 BVY  Var_02    N15  C16  C17  C18   118.63  30.0  3
 BVY  Var_03    H2   C05  S06  C07   -78.61  30.0  1
 BVY  Var_04    C14  C13  C12  C11   116.27  30.0  2
 BVY  Var_05    C10  C09  C08  C07  -176.55  30.0  1
 BVY  Var_06    C13  C12  C11  C10  -177.60  30.0  3
 BVY  Var_07    C11  C10  C09  C08  -177.61  30.0  2
 BVY  Var_08    C12  C11  C10  C09  -179.40  30.0  1

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
 BVY  chir_01  C04  C26  C05  N03  positiv
 BVY  chir_02  C07  S06  C08  C26  negativ
 BVY  chir_03  C26  N27  C04  C07  negativ

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
 BVY  plan-1  C12  0.020
 BVY  plan-1  C13  0.020
 BVY  plan-1  C14  0.020
 BVY  plan-1  N15  0.020
 BVY  plan-1  N24  0.020
 BVY  plan-1  N25  0.020
 BVY  plan-1  H15  0.020
 BVY  plan-1  C16  0.020
 BVY  plan-2  C17  0.020
 BVY  plan-2  C18  0.020
 BVY  plan-2  C19  0.020
 BVY  plan-2  C20  0.020
 BVY  plan-2  C21  0.020
 BVY  plan-2  C23  0.020
 BVY  plan-2  F22  0.020
 BVY  plan-2  H18  0.020
 BVY  plan-2  H19  0.020
 BVY  plan-2  H20  0.020
 BVY  plan-2  H21  0.020
 BVY  plan-2  C16  0.020
 BVY  plan-3  C02  0.020
 BVY  plan-3  C04  0.020
 BVY  plan-3  C26  0.020
 BVY  plan-3  N03  0.020
 BVY  plan-3  N27  0.020
 BVY  plan-3  O01  0.020
 BVY  plan-3  H23  0.020
 BVY  plan-3  H24  0.020

