# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:49:00 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3
#
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
 5PB  5PB  3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one  ligand  49  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5PB
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
 5PB  N1    N   N     0  -0.279    1.6944   3.1881  -0.0354
 5PB  C2    C   CR5   0   0.332    0.8173   2.2471   0.0011
 5PB  N3    N   NR5   0  -0.645   -0.4598   2.7396   0.0156
 5PB  C4    C   CR5   0   0.650   -0.3771   4.1273  -0.0145
 5PB  N5    N   NR15  0  -0.518    0.9594   4.3355  -0.0431
 5PB  O6    O   O     0  -0.498   -1.2966   4.9230  -0.0140
 5PB  C8    C   CR6   0   0.256   -1.6597   1.9922   0.0440
 5PB  C9    C   CR16  0  -0.241   -2.4548   1.9941   1.1861
 5PB  C10   C   CR16  0  -0.349   -3.6191   1.2546   1.2164
 5PB  C11   C   CR6   0   0.403   -4.0009   0.4919   0.1081
 5PB  C12   C   CR16  0  -0.386   -3.2032   0.4937  -1.0349
 5PB  C13   C   CR16  0  -0.239   -2.0414   1.2524  -1.0627
 5PB  O18   O   O2    0  -0.462   -5.1421  -0.2044   0.2362
 5PB  C19   C   CH2   0  -0.277   -5.5503  -1.0511  -0.8344
 5PB  C20   C   CR6   0   0.102   -6.8146  -1.7313  -0.4072
 5PB  C23   C   CR16  0  -0.292   -8.0530  -1.1658  -0.6949
 5PB  C24   C   CR16  0  -0.242   -9.2236  -1.7821  -0.2735
 5PB  C25   C   CR16  0  -0.260   -9.1639  -2.9707   0.4425
 5PB  C26   C   CR16  0  -0.242   -7.9311  -3.5402   0.7361
 5PB  C27   C   CR16  0  -0.290   -6.7630  -2.9210   0.3135
 5PB  S33   S   S2    0   0.110    1.0965   0.5316   0.0427
 5PB  C34   C   CH2   0  -0.710    2.9060   0.5726   0.0562
 5PB  C35   C   C     0   0.393    3.3846  -0.8572   0.0680
 5PB  O38   O   O     0  -0.379    2.5837  -1.7661   0.0761
 5PB  C39   C   CR6   0   0.009    4.8457  -1.1002   0.0687
 5PB  C40   C   CR16  0  -0.260    5.3091  -2.4168   0.0664
 5PB  C41   C   CR16  0  -0.197    6.6641  -2.6893   0.0657
 5PB  C42   C   CR6   0  -0.036    7.5636  -1.6312   0.0682
 5PB  C43   C   CR16  0  -0.189    7.1295  -0.3146   0.0711
 5PB  C44   C   CR16  0  -0.292    5.7692  -0.0555   0.0708
 5PB  CL49  CL  CL    0  -0.103    9.2579  -1.9616   0.0674
 5PB  HN5   H   HNR5  0   0.430    1.4202   5.2307  -0.0750
 5PB  H9    H   HCR6  0   0.276   -2.1570   2.5668   2.0547
 5PB  H10   H   HCR6  0   0.274   -4.2394   1.2517   2.1035
 5PB  H12   H   HCR6  0   0.290   -3.4693  -0.0777  -1.9133
 5PB  H13   H   HCR6  0   0.282   -1.4339   1.2622  -1.9586
 5PB  H19   H   HCH2  0   0.247   -5.7180  -0.4626  -1.7417
 5PB  H19A  H   HCH2  0   0.246   -4.7693  -1.7882  -1.0478
 5PB  H23   H   HCR6  0   0.255   -8.1041  -0.2415  -1.2585
 5PB  H24   H   HCR6  0   0.259  -10.1818  -1.3356  -0.5048
 5PB  H25   H   HCR6  0   0.260  -10.0763  -3.4550   0.7655
 5PB  H26   H   HCR6  0   0.259   -7.8794  -4.4676   1.2916
 5PB  H27   H   HCR6  0   0.255   -5.8029  -3.3707   0.5374
 5PB  H34   H   HCH2  0   0.329    3.2791   1.0964  -0.8262
 5PB  H34A  H   HCH2  0   0.329    3.2675   1.1070   0.9372
 5PB  H40   H   HCR6  0   0.279    4.6073  -3.2395   0.0642
 5PB  H41   H   HCR6  0   0.290    7.0163  -3.7117   0.0623
 5PB  H43   H   HCR6  0   0.293    7.8397   0.5000   0.0733
 5PB  H44   H   HCR6  0   0.279    5.4478   0.9777   0.0729

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
 5PB  N1   C2    double    1.287  0.020  1.287
 5PB  N1   N5    single    1.363  0.020  1.363
 5PB  C2   N3    single    1.369  0.020  1.369
 5PB  C2   S33   single    1.738  0.020  1.738
 5PB  N3   C4    single    1.391  0.020  1.391
 5PB  N3   C8    single    1.414  0.020  1.414
 5PB  C4   N5    single    1.353  0.020  1.353
 5PB  C4   O6    double    1.216  0.020  1.216
 5PB  C8   C9    aromatic  1.392  0.020  1.392
 5PB  C8   C13   aromatic  1.385  0.020  1.385
 5PB  C9   C10   aromatic  1.380  0.020  1.380
 5PB  C10  C11   aromatic  1.399  0.020  1.399
 5PB  C11  C12   aromatic  1.394  0.020  1.394
 5PB  C11  O18   single    1.343  0.020  1.343
 5PB  C12  C13   aromatic  1.388  0.020  1.388
 5PB  O18  C19   single    1.425  0.020  1.425
 5PB  C19  C20   single    1.498  0.020  1.498
 5PB  C20  C23   aromatic  1.391  0.020  1.391
 5PB  C20  C27   aromatic  1.392  0.020  1.392
 5PB  C23  C24   aromatic  1.388  0.020  1.388
 5PB  C24  C25   aromatic  1.389  0.020  1.389
 5PB  C25  C26   aromatic  1.389  0.020  1.389
 5PB  C26  C27   aromatic  1.388  0.020  1.388
 5PB  S33  C34   single    1.810  0.020  1.810
 5PB  C34  C35   single    1.508  0.020  1.508
 5PB  C35  O38   double    1.211  0.020  1.211
 5PB  C35  C39   single    1.481  0.020  1.481
 5PB  C39  C40   aromatic  1.396  0.020  1.396
 5PB  C39  C44   aromatic  1.394  0.020  1.394
 5PB  C40  C41   aromatic  1.382  0.020  1.382
 5PB  C41  C42   aromatic  1.389  0.020  1.389
 5PB  C42  C43   aromatic  1.386  0.020  1.386
 5PB  C42  CL49  single    1.726  0.020  1.726
 5PB  C43  C44   aromatic  1.385  0.020  1.385
 5PB  N5   HN5   single    0.860  0.020  1.020
 5PB  C9   H9    single    0.930  0.020  1.080
 5PB  C10  H10   single    0.930  0.020  1.080
 5PB  C12  H12   single    0.930  0.020  1.080
 5PB  C13  H13   single    0.930  0.020  1.080
 5PB  C19  H19   single    0.970  0.020  1.090
 5PB  C19  H19A  single    0.970  0.020  1.090
 5PB  C23  H23   single    0.930  0.020  1.080
 5PB  C24  H24   single    0.930  0.020  1.080
 5PB  C25  H25   single    0.930  0.020  1.080
 5PB  C26  H26   single    0.930  0.020  1.080
 5PB  C27  H27   single    0.930  0.020  1.080
 5PB  C34  H34   single    0.970  0.020  1.090
 5PB  C34  H34A  single    0.970  0.020  1.090
 5PB  C40  H40   single    0.930  0.020  1.080
 5PB  C41  H41   single    0.930  0.020  1.080
 5PB  C43  H43   single    0.930  0.020  1.080
 5PB  C44  H44   single    0.930  0.020  1.080

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
 5PB  N5    N1   C2   104.38  3.000
 5PB  S33   C2   N3   120.31  3.000
 5PB  S33   C2   N1   127.79  3.000
 5PB  N3    C2   N1   111.90  3.000
 5PB  C8    N3   C4   125.34  3.000
 5PB  C8    N3   C2   126.99  3.000
 5PB  C4    N3   C2   107.66  3.000
 5PB  O6    C4   N5   130.27  3.000
 5PB  O6    C4   N3   127.45  3.000
 5PB  N5    C4   N3   102.28  3.000
 5PB  HN5   N5   C4   126.10  3.000
 5PB  HN5   N5   N1   120.12  3.000
 5PB  C4    N5   N1   113.78  3.000
 5PB  C13   C8   C9   119.94  3.000
 5PB  C13   C8   N3   120.02  3.000
 5PB  C9    C8   N3   120.04  3.000
 5PB  H9    C9   C10  119.89  3.000
 5PB  H9    C9   C8   120.14  3.000
 5PB  C10   C9   C8   119.97  3.000
 5PB  H10   C10  C11  119.45  3.000
 5PB  H10   C10  C9   120.20  3.000
 5PB  C11   C10  C9   120.35  3.000
 5PB  O18   C11  C12  124.42  3.000
 5PB  O18   C11  C10  116.04  3.000
 5PB  C12   C11  C10  119.54  3.000
 5PB  H12   C12  C13  118.60  3.000
 5PB  H12   C12  C11  121.65  3.000
 5PB  C13   C12  C11  119.75  3.000
 5PB  H13   C13  C12  119.43  3.000
 5PB  H13   C13  C8   120.13  3.000
 5PB  C12   C13  C8   120.45  3.000
 5PB  C19   O18  C11  118.68  3.000
 5PB  H19A  C19  H19  108.05  3.000
 5PB  H19A  C19  C20  110.61  3.000
 5PB  H19   C19  C20  110.57  3.000
 5PB  H19A  C19  O18  110.01  3.000
 5PB  H19   C19  O18  110.32  3.000
 5PB  C20   C19  O18  107.30  3.000
 5PB  C27   C20  C23  119.17  3.000
 5PB  C27   C20  C19  120.30  3.000
 5PB  C23   C20  C19  120.51  3.000
 5PB  H23   C23  C24  119.78  3.000
 5PB  H23   C23  C20  119.74  3.000
 5PB  C24   C23  C20  120.48  3.000
 5PB  H24   C24  C25  120.09  3.000
 5PB  H24   C24  C23  119.90  3.000
 5PB  C25   C24  C23  120.01  3.000
 5PB  H25   C25  C26  120.10  3.000
 5PB  H25   C25  C24  120.04  3.000
 5PB  C26   C25  C24  119.86  3.000
 5PB  H26   C26  C27  119.89  3.000
 5PB  H26   C26  C25  120.13  3.000
 5PB  C27   C26  C25  119.97  3.000
 5PB  H27   C27  C26  119.84  3.000
 5PB  H27   C27  C20  119.64  3.000
 5PB  C26   C27  C20  120.51  3.000
 5PB  C34   S33  C2    97.96  3.000
 5PB  H34A  C34  H34  107.70  3.000
 5PB  H34A  C34  C35  110.65  3.000
 5PB  H34   C34  C35  110.66  3.000
 5PB  H34A  C34  S33  110.37  3.000
 5PB  H34   C34  S33  110.27  3.000
 5PB  C35   C34  S33  107.21  3.000
 5PB  C39   C35  O38  121.94  3.000
 5PB  C39   C35  C34  117.95  3.000
 5PB  O38   C35  C34  120.11  3.000
 5PB  C44   C39  C40  119.14  3.000
 5PB  C44   C39  C35  122.03  3.000
 5PB  C40   C39  C35  118.83  3.000
 5PB  H40   C40  C41  119.09  3.000
 5PB  H40   C40  C39  120.15  3.000
 5PB  C41   C40  C39  120.76  3.000
 5PB  H41   C41  C42  120.62  3.000
 5PB  H41   C41  C40  120.38  3.000
 5PB  C42   C41  C40  119.00  3.000
 5PB  CL49  C42  C43  119.28  3.000
 5PB  CL49  C42  C41  119.34  3.000
 5PB  C43   C42  C41  121.38  3.000
 5PB  H43   C43  C44  120.30  3.000
 5PB  H43   C43  C42  120.66  3.000
 5PB  C44   C43  C42  119.03  3.000
 5PB  H44   C44  C43  118.06  3.000
 5PB  H44   C44  C39  121.25  3.000
 5PB  C43   C44  C39  120.69  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
 5PB  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 5PB  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 5PB  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 5PB  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 5PB  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 5PB  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 5PB  CONST_07  C25   C24  C23  C20     0.00   0.0  0
 5PB  CONST_08  C25   C26  C27  C20     0.00   0.0  0
 5PB  CONST_09  C26   C27  C20  C23     0.00   0.0  0
 5PB  CONST_10  C26   C25  C24  C23     0.00   0.0  0
 5PB  CONST_11  C27   C20  C23  C24     0.00   0.0  0
 5PB  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 5PB  CONST_13  C42   C41  C40  C39     0.00   0.0  0
 5PB  CONST_14  C42   C43  C44  C39     0.00   0.0  0
 5PB  CONST_15  C43   C44  C39  C40     0.00   0.0  0
 5PB  CONST_16  C43   C42  C41  C40     0.00   0.0  0
 5PB  CONST_17  C44   C39  C40  C41     0.00   0.0  0
 5PB  CONST_18  C44   C43  C42  C41     0.00   0.0  0
 5PB  CONST_19  C10   C9   C8   N3    180.00   0.0  0
 5PB  CONST_20  C12   C13  C8   N3    180.00   0.0  0
 5PB  CONST_21  C4    N3   C2   N1      0.00   0.0  0
 5PB  CONST_22  C8    N3   C2   N1    180.00   0.0  0
 5PB  CONST_23  N3    C4   N5   N1      0.00   0.0  0
 5PB  CONST_24  C4    N5   N1   C2      0.00   0.0  0
 5PB  CONST_25  N5    C4   N3   C2      0.00   0.0  0
 5PB  CONST_26  N5    N1   C2   N3      0.00   0.0  0
 5PB  CONST_27  C8    N3   C4   N5    180.00   0.0  0
 5PB  CONST_28  O18   C11  C10  C9    180.00   0.0  0
 5PB  CONST_29  O18   C11  C12  C13   180.00   0.0  0
 5PB  CONST_30  C24   C23  C20  C19   180.00   0.0  0
 5PB  CONST_31  C26   C27  C20  C19   180.00   0.0  0
 5PB  CONST_32  C41   C40  C39  C35   180.00   0.0  0
 5PB  CONST_33  C43   C44  C39  C35   180.00   0.0  0
 5PB  CONST_34  CL49  C42  C41  C40   180.00   0.0  0
 5PB  CONST_35  CL49  C42  C43  C44   180.00   0.0  0
 5PB  CONST_36  O6    C4   N5   N1    180.00   0.0  0
 5PB  CONST_37  O6    C4   N3   C2    180.00   0.0  0
 5PB  CONST_38  S33   C2   N3   C4    180.00   0.0  0
 5PB  CONST_39  S33   C2   N1   N5    180.00   0.0  0
 5PB  CONST_40  C8    N3   C4   O6      0.00   0.0  0
 5PB  CONST_41  S33   C2   N3   C8      0.00   0.0  0
 5PB  CONST_42  H9    C9   C8   N3      0.00   0.0  0
 5PB  CONST_43  H13   C13  C8   N3      0.00   0.0  0
 5PB  CONST_44  H10   C10  C9   C8    180.00   0.0  0
 5PB  CONST_45  H12   C12  C13  C8    180.00   0.0  0
 5PB  CONST_46  H24   C24  C23  C20   180.00   0.0  0
 5PB  CONST_47  H26   C26  C27  C20   180.00   0.0  0
 5PB  CONST_48  H27   C27  C20  C23   180.00   0.0  0
 5PB  CONST_49  H25   C25  C24  C23   180.00   0.0  0
 5PB  CONST_50  H23   C23  C24  C25   180.00   0.0  0
 5PB  CONST_51  H41   C41  C40  C39   180.00   0.0  0
 5PB  CONST_52  H43   C43  C44  C39   180.00   0.0  0
 5PB  CONST_53  H44   C44  C39  C40   180.00   0.0  0
 5PB  CONST_54  H40   C40  C41  C42   180.00   0.0  0
 5PB  CONST_55  HN5   N5   N1   C2    180.00   0.0  0
 5PB  Var_01    C9    C8   N3   C2    110.40  30.0  2
 5PB  Var_02    C20   C19  O18  C11   178.13  30.0  3
 5PB  Var_03    C23   C20  C19  O18    91.24  30.0  2
 5PB  Var_04    C40   C39  C35  C34  -179.38  30.0  2
 5PB  Var_05    C35   C34  S33  C2   -179.01  30.0  3
 5PB  Var_06    C39   C35  C34  S33   179.48  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
 5PB  plan-1  N1    0.020
 5PB  plan-1  C2    0.020
 5PB  plan-1  N3    0.020
 5PB  plan-1  C4    0.020
 5PB  plan-1  N5    0.020
 5PB  plan-1  O6    0.020
 5PB  plan-1  C8    0.020
 5PB  plan-1  S33   0.020
 5PB  plan-1  HN5   0.020
 5PB  plan-2  N3    0.020
 5PB  plan-2  C8    0.020
 5PB  plan-2  C9    0.020
 5PB  plan-2  C10   0.020
 5PB  plan-2  C11   0.020
 5PB  plan-2  C12   0.020
 5PB  plan-2  C13   0.020
 5PB  plan-2  O18   0.020
 5PB  plan-2  H9    0.020
 5PB  plan-2  H10   0.020
 5PB  plan-2  H12   0.020
 5PB  plan-2  H13   0.020
 5PB  plan-3  C19   0.020
 5PB  plan-3  C20   0.020
 5PB  plan-3  C23   0.020
 5PB  plan-3  C24   0.020
 5PB  plan-3  C25   0.020
 5PB  plan-3  C26   0.020
 5PB  plan-3  C27   0.020
 5PB  plan-3  H23   0.020
 5PB  plan-3  H24   0.020
 5PB  plan-3  H25   0.020
 5PB  plan-3  H26   0.020
 5PB  plan-3  H27   0.020
 5PB  plan-4  C35   0.020
 5PB  plan-4  C39   0.020
 5PB  plan-4  C40   0.020
 5PB  plan-4  C41   0.020
 5PB  plan-4  C42   0.020
 5PB  plan-4  C43   0.020
 5PB  plan-4  C44   0.020
 5PB  plan-4  CL49  0.020
 5PB  plan-4  H40   0.020
 5PB  plan-4  H41   0.020
 5PB  plan-4  H43   0.020
 5PB  plan-4  H44   0.020
 5PB  plan-5  C34   0.020
 5PB  plan-5  C35   0.020
 5PB  plan-5  O38   0.020
 5PB  plan-5  C39   0.020

