# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:44:23 2021
#   Inital geometry file: a 115 line input string
#   Ligand name: 4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O
#
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
 PKP  PKP  4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one  ligand  45  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PKP
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
 PKP  C10   C   CH2   0  -0.534   1.4340  29.8162  27.3550
 PKP  C13   C   CR16  0  -0.287  -0.0705  25.3245  23.7334
 PKP  C20   C   CR16  0  -0.214  -0.5497  24.6331  16.8359
 PKP  C21   C   CR6   0  -0.054  -1.3591  23.5109  16.6639
 PKP  C24   C   CR56  0  -0.247  -1.8983  23.5192  18.9622
 PKP  C26   C   CR16  0  -0.286  -1.8911  26.8181  23.2066
 PKP  C01   C   CH3   0  -0.639   3.0153  31.7539  27.2826
 PKP  C02   C   CT    0  -0.144   2.5516  30.4920  26.5611
 PKP  C03   C   CH3   0  -0.638   3.7407  29.5413  26.4037
 PKP  C04   C   CH2   0  -0.539   1.9889  30.8766  25.1903
 PKP  C05   C   C     0   0.397   1.2463  29.7659  24.5226
 PKP  C07   C   C     0  -0.275   0.7059  28.7177  25.1894
 PKP  C08   C   C     0   0.379   0.8127  28.6407  26.6399
 PKP  C11   C   CR6   0   0.139   0.0059  27.6271  24.4755
 PKP  C12   C   CR16  0  -0.292   0.5724  26.3567  24.4001
 PKP  C14   C   CR6   0   0.329  -1.2969  25.5718  23.1452
 PKP  C16   C   CR5   0   0.298  -1.7751  24.3792  21.2156
 PKP  C18   C   CR56  0   0.372  -1.0905  24.6489  19.1691
 PKP  C19   C   CR16  0  -0.309  -0.4138  25.2043  18.0876
 PKP  C23   C   CR16  0  -0.237  -2.0476  22.9323  17.7158
 PKP  C27   C   CR16  0  -0.290  -1.2334  27.8397  23.8767
 PKP  N17   N   N     0  -0.438  -1.0446  25.1108  20.4655
 PKP  O06   O   OH1   0  -0.581   1.1044  29.8284  23.2027
 PKP  O09   O   O     0  -0.433   0.3733  27.6852  27.2611
 PKP  O15   O   O2    0  -0.495  -1.9653  24.5269  22.5167
 PKP  S25   S   S2    0   0.235  -2.6160  23.0408  20.4707
 PKP  H1    H   HCH2  0   0.271   0.6299  30.5407  27.5360
 PKP  H2    H   HCH2  0   0.260   1.7926  29.4898  28.3340
 PKP  H3    H   HCR6  0   0.276   0.3771  24.3404  23.6779
 PKP  H4    H   HCR6  0   0.286  -0.0259  25.0560  15.9901
 PKP  H5    H   HCR6  0   0.277  -2.8556  26.9943  22.7483
 PKP  H6    H   HCH3  0   0.235   3.4159  31.5140  28.2693
 PKP  H7    H   HCH3  0   0.233   3.8036  32.2563  26.7178
 PKP  H8    H   HCH3  0   0.229   2.1963  32.4634  27.4176
 PKP  H9    H   HCH3  0   0.234   4.1288  29.2498  27.3813
 PKP  H10   H   HCH3  0   0.232   3.4775  28.6271  25.8694
 PKP  H11   H   HCH3  0   0.233   4.5504  30.0234  25.8532
 PKP  H12   H   HCH2  0   0.273   2.8002  31.2191  24.5384
 PKP  H13   H   HCH2  0   0.288   1.3010  31.7252  25.2927
 PKP  H14   H   HCR6  0   0.256   1.5367  26.1685  24.8543
 PKP  H15   H   HCR6  0   0.278   0.2136  26.0743  18.2269
 PKP  H16   H   HCR6  0   0.298  -2.6712  22.0611  17.5694
 PKP  H17   H   HCR6  0   0.258  -1.6970  28.8158  23.9343
 PKP  H18   H   HOH1  0   0.488   1.5521  30.6039  22.8424
 PKP  CL22  CL  CL    0  -0.121  -1.5060  22.8172  15.0826

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
 PKP  CL22  C21  single    1.733  0.020  1.733
 PKP  C21   C20  aromatic  1.394  0.020  1.394
 PKP  C21   C23  aromatic  1.384  0.020  1.384
 PKP  C20   C19  aromatic  1.383  0.020  1.383
 PKP  C23   C24  aromatic  1.386  0.020  1.386
 PKP  C19   C18  aromatic  1.391  0.020  1.391
 PKP  C24   C18  aromatic  1.404  0.020  1.404
 PKP  C24   S25  aromatic  1.738  0.020  1.738
 PKP  C18   N17  aromatic  1.377  0.020  1.377
 PKP  N17   C16  aromatic  1.277  0.020  1.277
 PKP  S25   C16  aromatic  1.747  0.020  1.747
 PKP  C16   O15  single    1.323  0.020  1.323
 PKP  O15   C14  single    1.391  0.020  1.391
 PKP  C26   C14  aromatic  1.382  0.020  1.382
 PKP  C26   C27  aromatic  1.388  0.020  1.388
 PKP  O06   C05  single    1.329  0.020  1.329
 PKP  C14   C13  aromatic  1.383  0.020  1.383
 PKP  C27   C11  aromatic  1.393  0.020  1.393
 PKP  C13   C12  aromatic  1.387  0.020  1.387
 PKP  C11   C12  aromatic  1.393  0.020  1.393
 PKP  C11   C07  single    1.480  0.020  1.480
 PKP  C05   C07  double    1.355  0.020  1.355
 PKP  C05   C04  single    1.494  0.020  1.494
 PKP  C07   C08  single    1.456  0.020  1.456
 PKP  C04   C02  single    1.531  0.020  1.531
 PKP  C08   O09  double    1.221  0.020  1.221
 PKP  C08   C10  single    1.510  0.020  1.510
 PKP  C02   C03  single    1.531  0.020  1.531
 PKP  C02   C10  single    1.528  0.020  1.528
 PKP  C02   C01  single    1.526  0.020  1.526
 PKP  C10   H1   single    0.970  0.020  1.090
 PKP  C10   H2   single    0.970  0.020  1.090
 PKP  C13   H3   single    0.930  0.020  1.080
 PKP  C20   H4   single    0.930  0.020  1.080
 PKP  C26   H5   single    0.930  0.020  1.080
 PKP  C01   H6   single    0.970  0.020  1.090
 PKP  C01   H7   single    0.970  0.020  1.090
 PKP  C01   H8   single    0.970  0.020  1.090
 PKP  C03   H9   single    0.970  0.020  1.090
 PKP  C03   H10  single    0.970  0.020  1.090
 PKP  C03   H11  single    0.970  0.020  1.090
 PKP  C04   H12  single    0.970  0.020  1.090
 PKP  C04   H13  single    0.970  0.020  1.090
 PKP  C12   H14  single    0.930  0.020  1.080
 PKP  C19   H15  single    0.930  0.020  1.080
 PKP  C23   H16  single    0.930  0.020  1.080
 PKP  C27   H17  single    0.930  0.020  1.080
 PKP  O06   H18  single    0.850  0.020  0.980

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
 PKP  H2    C10  H1   106.86  3.000
 PKP  H2    C10  C08  109.08  3.000
 PKP  H1    C10  C08  106.89  3.000
 PKP  H2    C10  C02  110.95  3.000
 PKP  H1    C10  C02  109.24  3.000
 PKP  C08   C10  C02  113.53  3.000
 PKP  H3    C13  C14  120.51  3.000
 PKP  H3    C13  C12  120.64  3.000
 PKP  C14   C13  C12  118.85  3.000
 PKP  H4    C20  C19  119.94  3.000
 PKP  H4    C20  C21  119.98  3.000
 PKP  C19   C20  C21  120.08  3.000
 PKP  CL22  C21  C23  118.94  3.000
 PKP  C23   C21  C20  122.11  3.000
 PKP  CL22  C21  C20  118.94  3.000
 PKP  S25   C24  C23  128.29  3.000
 PKP  S25   C24  C18  109.34  3.000
 PKP  C23   C24  C18  122.36  3.000
 PKP  H5    C26  C27  120.47  3.000
 PKP  H5    C26  C14  120.74  3.000
 PKP  C27   C26  C14  118.79  3.000
 PKP  H8    C01  H7   107.84  3.000
 PKP  H8    C01  H6   107.83  3.000
 PKP  H7    C01  H6   107.68  3.000
 PKP  H8    C01  C02  111.58  3.000
 PKP  H7    C01  C02  110.81  3.000
 PKP  H6    C01  C02  110.93  3.000
 PKP  C04   C02  C03  110.46  3.000
 PKP  C03   C02  C01  109.04  3.000
 PKP  C04   C02  C01  109.11  3.000
 PKP  C01   C02  C10  110.02  3.000
 PKP  C03   C02  C10  110.29  3.000
 PKP  C04   C02  C10  107.91  3.000
 PKP  H11   C03  H10  107.58  3.000
 PKP  H11   C03  H9   107.82  3.000
 PKP  H10   C03  H9   107.50  3.000
 PKP  H11   C03  C02  110.72  3.000
 PKP  H10   C03  C02  112.54  3.000
 PKP  H9    C03  C02  110.49  3.000
 PKP  H13   C04  H12  106.14  3.000
 PKP  H13   C04  C05  107.77  3.000
 PKP  H12   C04  C05  109.54  3.000
 PKP  H13   C04  C02  109.95  3.000
 PKP  H12   C04  C02  109.82  3.000
 PKP  C05   C04  C02  113.34  3.000
 PKP  O06   C05  C07  118.86  3.000
 PKP  C07   C05  C04  123.62  3.000
 PKP  O06   C05  C04  117.52  3.000
 PKP  C11   C07  C08  118.44  3.000
 PKP  C08   C07  C05  120.12  3.000
 PKP  C11   C07  C05  121.43  3.000
 PKP  O09   C08  C07  121.43  3.000
 PKP  O09   C08  C10  121.08  3.000
 PKP  C07   C08  C10  117.43  3.000
 PKP  C27   C11  C12  118.54  3.000
 PKP  C12   C11  C07  120.39  3.000
 PKP  C27   C11  C07  121.06  3.000
 PKP  H14   C12  C11  119.88  3.000
 PKP  H14   C12  C13  119.03  3.000
 PKP  C11   C12  C13  121.08  3.000
 PKP  O15   C14  C26  119.41  3.000
 PKP  C26   C14  C13  121.59  3.000
 PKP  O15   C14  C13  118.96  3.000
 PKP  S25   C16  O15  115.82  3.000
 PKP  O15   C16  N17  126.56  3.000
 PKP  S25   C16  N17  117.62  3.000
 PKP  N17   C18  C19  125.57  3.000
 PKP  N17   C18  C24  115.32  3.000
 PKP  C19   C18  C24  119.11  3.000
 PKP  H15   C19  C18  120.21  3.000
 PKP  H15   C19  C20  120.39  3.000
 PKP  C18   C19  C20  119.40  3.000
 PKP  H16   C23  C24  121.68  3.000
 PKP  H16   C23  C21  121.39  3.000
 PKP  C24   C23  C21  116.93  3.000
 PKP  H17   C27  C11  119.74  3.000
 PKP  H17   C27  C26  119.13  3.000
 PKP  C11   C27  C26  121.13  3.000
 PKP  C18   N17  C16  109.98  3.000
 PKP  H18   O06  C05  111.04  3.000
 PKP  C16   O15  C14  117.34  3.000
 PKP  C16   S25  C24   87.73  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
 PKP  CONST_01  C27   C26  C14  C13     0.00   0.0  0
 PKP  CONST_02  C27   C11  C12  C13     0.00   0.0  0
 PKP  CONST_03  C24   C23  C21  C20     0.00   0.0  0
 PKP  CONST_04  C24   C18  C19  C20     0.00   0.0  0
 PKP  CONST_05  N17   C18  C19  C20   180.00   0.0  0
 PKP  CONST_06  C18   C19  C20  C21     0.00   0.0  0
 PKP  CONST_07  C18   C24  C23  C21     0.00   0.0  0
 PKP  CONST_08  S25   C24  C23  C21   180.00   0.0  0
 PKP  CONST_09  C16   N17  C18  C24     0.00   0.0  0
 PKP  CONST_10  N17   C16  S25  C24     0.00   0.0  0
 PKP  CONST_11  C12   C13  C14  C26     0.00   0.0  0
 PKP  CONST_12  C12   C11  C27  C26     0.00   0.0  0
 PKP  CONST_13  C14   C26  C27  C11     0.00   0.0  0
 PKP  CONST_14  C14   C13  C12  C11     0.00   0.0  0
 PKP  CONST_15  C19   C18  N17  C16   180.00   0.0  0
 PKP  CONST_16  C23   C24  S25  C16   180.00   0.0  0
 PKP  CONST_17  C18   C24  S25  C16     0.00   0.0  0
 PKP  CONST_18  S25   C16  N17  C18     0.00   0.0  0
 PKP  CONST_19  C23   C21  C20  C19     0.00   0.0  0
 PKP  CONST_20  C23   C24  C18  C19     0.00   0.0  0
 PKP  CONST_21  S25   C24  C18  C19   180.00   0.0  0
 PKP  CONST_22  N17   C18  C24  C23   180.00   0.0  0
 PKP  CONST_23  S25   C24  C18  N17     0.00   0.0  0
 PKP  CONST_24  C07   C11  C12  C13   180.00   0.0  0
 PKP  CONST_25  C07   C11  C27  C26   180.00   0.0  0
 PKP  CONST_26  CL22  C21  C23  C24   180.00   0.0  0
 PKP  CONST_27  O15   C16  S25  C24   180.00   0.0  0
 PKP  CONST_28  O15   C14  C13  C12   180.00   0.0  0
 PKP  CONST_29  O15   C16  N17  C18   180.00   0.0  0
 PKP  CONST_30  CL22  C21  C20  C19   180.00   0.0  0
 PKP  CONST_31  O15   C14  C26  C27   180.00   0.0  0
 PKP  CONST_32  H5    C26  C14  C13   180.00   0.0  0
 PKP  CONST_33  H16   C23  C21  C20   180.00   0.0  0
 PKP  CONST_34  H15   C19  C20  C21   180.00   0.0  0
 PKP  CONST_35  H3    C13  C14  C26   180.00   0.0  0
 PKP  CONST_36  H17   C27  C11  C07     0.00   0.0  0
 PKP  CONST_37  H14   C12  C11  C07     0.00   0.0  0
 PKP  CONST_38  H4    C20  C19  C18   180.00   0.0  0
 PKP  Var_01    C11   C07  C08  C10  -175.28  30.0  1
 PKP  Var_02    C05   C04  C02  C10   -48.23  30.0  1
 PKP  Var_03    C07   C05  C04  C02    22.22  30.0  1
 PKP  Var_04    C07   C08  C10  C02   -34.45  30.0  1
 PKP  Var_05    C08   C10  C02  C04    54.83  30.0  1
 PKP  Var_06    C27   C11  C07  C05   -70.51  30.0  2
 PKP  Var_07    N17   C16  O15  C14    -0.73  30.0  1
 PKP  Var_08    H9    C03  C02  C10   -59.59  30.0  3
 PKP  Var_09    H6    C01  C02  C10    61.35  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
 PKP  plan-1  C13   0.020
 PKP  plan-1  C26   0.020
 PKP  plan-1  C07   0.020
 PKP  plan-1  C11   0.020
 PKP  plan-1  C12   0.020
 PKP  plan-1  C14   0.020
 PKP  plan-1  C27   0.020
 PKP  plan-1  O15   0.020
 PKP  plan-1  H3    0.020
 PKP  plan-1  H5    0.020
 PKP  plan-1  H14   0.020
 PKP  plan-1  H17   0.020
 PKP  plan-2  C20   0.020
 PKP  plan-2  C21   0.020
 PKP  plan-2  C24   0.020
 PKP  plan-2  C16   0.020
 PKP  plan-2  C18   0.020
 PKP  plan-2  C19   0.020
 PKP  plan-2  C23   0.020
 PKP  plan-2  N17   0.020
 PKP  plan-2  O15   0.020
 PKP  plan-2  S25   0.020
 PKP  plan-2  H4    0.020
 PKP  plan-2  H15   0.020
 PKP  plan-2  H16   0.020
 PKP  plan-2  CL22  0.020
 PKP  plan-3  C10   0.020
 PKP  plan-3  C07   0.020
 PKP  plan-3  C08   0.020
 PKP  plan-3  O09   0.020

