# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:09:17 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: [1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methylsulfonyl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=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
 645  645  '[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methylsulfonyl)phenyl]methanone'  ligand  50  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_645
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
 645  O1    O   OH1   0  -0.595   4.0443   0.6858   2.3287
 645  C1    C   CR5   0   0.676   2.8512   0.1437   2.2485
 645  C2    C   CR5   0  -0.367   1.9576   0.1445   1.1729
 645  C3    C   C     0   0.385   2.2931   0.7442  -0.0851
 645  O2    O   O     0  -0.429   3.3156   1.4079  -0.2215
 645  C4    C   CR6   0   0.015   1.4065   0.4938  -1.2610
 645  C5    C   CR6   0  -0.074   0.8457   1.5248  -2.0078
 645  CL1   CL  CL    0  -0.095   1.1044   3.1722  -1.5718
 645  C6    C   CR16  0  -0.178   0.0339   1.2545  -3.0977
 645  C7    C   CR6   0  -0.215  -0.1762  -0.0663  -3.4551
 645  C8    C   CR16  0  -0.203   0.3965  -1.1153  -2.7529
 645  C9    C   CR16  0  -0.268   1.1734  -0.8225  -1.6471
 645  S1    S   S     0   1.219  -1.2043  -0.4326  -4.8617
 645  O3    O   OS    0  -0.660  -0.6380  -1.5986  -5.5330
 645  O4    O   OS    0  -0.658  -1.3982   0.7985  -5.6216
 645  C10   C   CH3   0  -0.795  -2.7502  -0.9007  -4.1224
 645  C11   C   CR5   0   0.303   0.8440  -0.5841   1.6721
 645  N1    N   N     0  -0.281   1.0631  -0.9871   2.8947
 645  N2    N   NR5   0  -0.354   2.2930  -0.5453   3.2449
 645  C12   C   CT    0   0.056   2.8590  -0.8498   4.5817
 645  C13   C   CH3   0  -0.650   1.8488  -1.6751   5.3714
 645  C14   C   CH3   0  -0.647   3.1260   0.4600   5.3237
 645  C15   C   CH3   0  -0.648   4.1393  -1.6673   4.4050
 645  C16   C   CR6   0   0.105  -0.4212  -0.9310   1.0077
 645  C17   C   CR6   0  -0.114  -1.3194   0.0324   0.5547
 645  CL2   CL  CL    0  -0.096  -0.9964   1.7079   0.8205
 645  C18   C   CR16  0  -0.147  -2.4976  -0.3115  -0.0879
 645  C19   C   CR6   0  -0.061  -2.7881  -1.6546  -0.2618
 645  CL3   CL  CL    0  -0.101  -4.2635  -2.0984  -1.0464
 645  C20   C   CR16  0  -0.187  -1.9306  -2.6435   0.1923
 645  C21   C   CR16  0  -0.296  -0.7575  -2.2695   0.8246
 645  HO1   H   HOH1  0   0.492   4.2041   1.1591   1.4884
 645  H6    H   HCR6  0   0.309  -0.4174   2.0648  -3.6535
 645  H8    H   HCR6  0   0.298   0.2425  -2.1449  -3.0456
 645  H9    H   HCR6  0   0.297   1.6227  -1.6311  -1.0860
 645  H101  H   HCH3  0   0.321  -3.4254  -1.1776  -4.9320
 645  H102  H   HCH3  0   0.288  -2.5923  -1.7513  -3.4640
 645  H103  H   HCH3  0   0.297  -3.1589  -0.0581  -3.5694
 645  H131  H   HCH3  0   0.243   2.2925  -1.9020   6.3408
 645  H132  H   HCH3  0   0.243   0.9190  -1.1358   5.5454
 645  H133  H   HCH3  0   0.243   1.6147  -2.6188   4.8815
 645  H141  H   HCH3  0   0.241   2.2098   1.0443   5.4157
 645  H142  H   HCH3  0   0.241   3.4832   0.2375   6.3294
 645  H143  H   HCH3  0   0.246   3.8810   1.0749   4.8363
 645  H151  H   HCH3  0   0.241   3.9341  -2.5928   3.8655
 645  H152  H   HCH3  0   0.247   4.9182  -1.1225   3.8749
 645  H153  H   HCH3  0   0.242   4.5327  -1.9346   5.3860
 645  H18   H   HCR6  0   0.305  -3.1787   0.4556  -0.4268
 645  H20   H   HCR6  0   0.291  -2.1697  -3.6887   0.0559
 645  H21   H   HCR6  0   0.277  -0.0742  -3.0341   1.1696

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
 645  O1   C1    single    1.313  0.020  1.313
 645  O1   HO1   single    0.850  0.020  0.980
 645  C1   C2    aromatic  1.398  0.020  1.398
 645  C1   N2    aromatic  1.334  0.020  1.334
 645  C2   C3    single    1.433  0.020  1.433
 645  C2   C11   aromatic  1.421  0.020  1.421
 645  C3   O2    double    1.227  0.020  1.227
 645  C3   C4    single    1.494  0.020  1.494
 645  C4   C5    aromatic  1.391  0.020  1.391
 645  C4   C9    aromatic  1.391  0.020  1.391
 645  C5   CL1   single    1.724  0.020  1.724
 645  C5   C6    aromatic  1.386  0.020  1.386
 645  C6   C7    aromatic  1.384  0.020  1.384
 645  C6   H6    single    0.930  0.020  1.080
 645  C7   C8    aromatic  1.386  0.020  1.386
 645  C7   S1    single    1.780  0.020  1.780
 645  C8   C9    aromatic  1.383  0.020  1.383
 645  C8   H8    single    0.930  0.020  1.080
 645  C9   H9    single    0.930  0.020  1.080
 645  S1   O3    double    1.460  0.020  1.460
 645  S1   O4    double    1.460  0.020  1.460
 645  S1   C10   single    1.776  0.020  1.776
 645  C10  H101  single    0.970  0.020  1.090
 645  C10  H102  single    0.970  0.020  1.090
 645  C10  H103  single    0.970  0.020  1.090
 645  C11  N1    aromatic  1.306  0.020  1.306
 645  C11  C16   single    1.471  0.020  1.471
 645  N1   N2    aromatic  1.353  0.020  1.353
 645  N2   C12   single    1.483  0.020  1.483
 645  C12  C13   single    1.525  0.020  1.525
 645  C12  C14   single    1.529  0.020  1.529
 645  C12  C15   single    1.529  0.020  1.529
 645  C13  H131  single    0.970  0.020  1.090
 645  C13  H132  single    0.970  0.020  1.090
 645  C13  H133  single    0.970  0.020  1.090
 645  C14  H141  single    0.970  0.020  1.090
 645  C14  H142  single    0.970  0.020  1.090
 645  C14  H143  single    0.970  0.020  1.090
 645  C15  H151  single    0.970  0.020  1.090
 645  C15  H152  single    0.970  0.020  1.090
 645  C15  H153  single    0.970  0.020  1.090
 645  C16  C17   aromatic  1.393  0.020  1.393
 645  C16  C21   aromatic  1.392  0.020  1.392
 645  C17  CL2   single    1.727  0.020  1.727
 645  C17  C18   aromatic  1.385  0.020  1.385
 645  C18  C19   aromatic  1.385  0.020  1.385
 645  C18  H18   single    0.930  0.020  1.080
 645  C19  CL3   single    1.729  0.020  1.729
 645  C19  C20   aromatic  1.385  0.020  1.385
 645  C20  C21   aromatic  1.384  0.020  1.384
 645  C20  H20   single    0.930  0.020  1.080
 645  C21  H21   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
 645  HO1   O1   C1    107.21  3.000
 645  N2    C1   C2    107.91  3.000
 645  N2    C1   O1    123.23  3.000
 645  C2    C1   O1    128.86  3.000
 645  C11   C2   C3    134.92  3.000
 645  C11   C2   C1    103.31  3.000
 645  C3    C2   C1    121.72  3.000
 645  C4    C3   O2    119.86  3.000
 645  C4    C3   C2    118.80  3.000
 645  O2    C3   C2    121.27  3.000
 645  C9    C4   C5    118.99  3.000
 645  C9    C4   C3    118.45  3.000
 645  C5    C4   C3    122.52  3.000
 645  C6    C5   CL1   118.25  3.000
 645  C6    C5   C4    120.92  3.000
 645  CL1   C5   C4    120.80  3.000
 645  H6    C6   C7    121.26  3.000
 645  H6    C6   C5    120.17  3.000
 645  C7    C6   C5    118.56  3.000
 645  S1    C7   C8    118.89  3.000
 645  S1    C7   C6    119.20  3.000
 645  C8    C7   C6    121.91  3.000
 645  H8    C8   C9    119.87  3.000
 645  H8    C8   C7    121.64  3.000
 645  C9    C8   C7    118.49  3.000
 645  H9    C9   C8    119.33  3.000
 645  H9    C9   C4    119.57  3.000
 645  C8    C9   C4    121.09  3.000
 645  C10   S1   O4    108.87  3.000
 645  C10   S1   O3    108.57  3.000
 645  O4    S1   O3    119.06  3.000
 645  C10   S1   C7    103.17  3.000
 645  O4    S1   C7    108.33  3.000
 645  O3    S1   C7    107.68  3.000
 645  H103  C10  H102  110.66  3.000
 645  H103  C10  H101  109.98  3.000
 645  H102  C10  H101  109.94  3.000
 645  H103  C10  S1    109.54  3.000
 645  H102  C10  S1    109.38  3.000
 645  H101  C10  S1    107.27  3.000
 645  C16   C11  N1    119.64  3.000
 645  C16   C11  C2    129.52  3.000
 645  N1    C11  C2    110.83  3.000
 645  N2    N1   C11   107.10  3.000
 645  C12   N2   N1    120.87  3.000
 645  C12   N2   C1    128.29  3.000
 645  N1    N2   C1    110.84  3.000
 645  C15   C12  C14   111.58  3.000
 645  C15   C12  C13   108.97  3.000
 645  C14   C12  C13   109.15  3.000
 645  C15   C12  N2    108.97  3.000
 645  C14   C12  N2    109.16  3.000
 645  C13   C12  N2    108.97  3.000
 645  H133  C13  H132  108.52  3.000
 645  H133  C13  H131  107.90  3.000
 645  H132  C13  H131  107.97  3.000
 645  H133  C13  C12   112.24  3.000
 645  H132  C13  C12   112.36  3.000
 645  H131  C13  C12   107.67  3.000
 645  H143  C14  H142  107.52  3.000
 645  H143  C14  H141  108.52  3.000
 645  H142  C14  H141  107.86  3.000
 645  H143  C14  C12   112.81  3.000
 645  H142  C14  C12   109.28  3.000
 645  H141  C14  C12   110.69  3.000
 645  H153  C15  H152  107.63  3.000
 645  H153  C15  H151  107.76  3.000
 645  H152  C15  H151  108.57  3.000
 645  H153  C15  C12   109.22  3.000
 645  H152  C15  C12   112.81  3.000
 645  H151  C15  C12   110.68  3.000
 645  C21   C16  C17   117.80  3.000
 645  C21   C16  C11   119.61  3.000
 645  C17   C16  C11   122.59  3.000
 645  C18   C17  CL2   118.12  3.000
 645  C18   C17  C16   121.84  3.000
 645  CL2   C17  C16   120.03  3.000
 645  H18   C18  C19   121.12  3.000
 645  H18   C18  C17   120.36  3.000
 645  C19   C18  C17   118.51  3.000
 645  C20   C19  CL3   119.58  3.000
 645  C20   C19  C18   121.41  3.000
 645  CL3   C19  C18   119.00  3.000
 645  H20   C20  C21   120.42  3.000
 645  H20   C20  C19   120.79  3.000
 645  C21   C20  C19   118.78  3.000
 645  H21   C21  C20   119.34  3.000
 645  H21   C21  C16   119.01  3.000
 645  C20   C21  C16   121.64  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
 645  CONST_01  N1    C11  C2   C1      0.00   0.0  0
 645  CONST_02  C16   C11  C2   C1    180.00   0.0  0
 645  CONST_03  C11   N1   N2   C1      0.00   0.0  0
 645  CONST_04  N1    N2   C1   C2      0.00   0.0  0
 645  CONST_05  N2    N1   C11  C2      0.00   0.0  0
 645  CONST_08  C7    C6   C5   C4      0.00   0.0  0
 645  CONST_09  C7    C8   C9   C4      0.00   0.0  0
 645  CONST_10  C8    C9   C4   C5      0.00   0.0  0
 645  CONST_11  C8    C7   C6   C5      0.00   0.0  0
 645  CONST_12  C9    C4   C5   C6      0.00   0.0  0
 645  CONST_13  C9    C8   C7   C6      0.00   0.0  0
 645  CONST_14  N2    C1   C2   C11     0.00   0.0  0
 645  CONST_15  C18   C17  C16  C11   180.00   0.0  0
 645  CONST_16  C20   C21  C16  C11   180.00   0.0  0
 645  CONST_19  C16   C11  N1   N2    180.00   0.0  0
 645  CONST_20  C19   C18  C17  C16     0.00   0.0  0
 645  CONST_21  C19   C20  C21  C16     0.00   0.0  0
 645  CONST_22  C20   C21  C16  C17     0.00   0.0  0
 645  CONST_23  C20   C19  C18  C17     0.00   0.0  0
 645  CONST_24  C21   C16  C17  C18     0.00   0.0  0
 645  CONST_25  C21   C20  C19  C18     0.00   0.0  0
 645  CONST_26  C11   C2   C1   O1    180.00   0.0  0
 645  CONST_27  N1    N2   C1   O1    180.00   0.0  0
 645  CONST_28  C12   N2   C1   C2    180.00   0.0  0
 645  CONST_29  N2    C1   C2   C3    180.00   0.0  0
 645  CONST_30  N1    C11  C2   C3    180.00   0.0  0
 645  CONST_31  C16   C11  C2   C3      0.00   0.0  0
 645  CONST_32  C6    C5   C4   C3    180.00   0.0  0
 645  CONST_33  C8    C9   C4   C3    180.00   0.0  0
 645  CONST_34  S1    C7   C6   C5    180.00   0.0  0
 645  CONST_35  C9    C4   C5   CL1   180.00   0.0  0
 645  CONST_36  C7    C6   C5   CL1   180.00   0.0  0
 645  CONST_37  S1    C7   C8   C9    180.00   0.0  0
 645  CONST_38  C12   N2   N1   C11   180.00   0.0  0
 645  CONST_39  CL2   C17  C16  C11     0.00   0.0  0
 645  CONST_40  CL3   C19  C18  C17   180.00   0.0  0
 645  CONST_41  C21   C16  C17  CL2   180.00   0.0  0
 645  CONST_42  C19   C18  C17  CL2   180.00   0.0  0
 645  CONST_43  C21   C20  C19  CL3   180.00   0.0  0
 645  CONST_44  H6    C6   C5   C4    180.00   0.0  0
 645  CONST_45  H8    C8   C9   C4    180.00   0.0  0
 645  CONST_46  H9    C9   C4   C5    180.00   0.0  0
 645  CONST_47  H21   C21  C16  C11     0.00   0.0  0
 645  CONST_48  H18   C18  C17  C16   180.00   0.0  0
 645  CONST_49  H20   C20  C21  C16   180.00   0.0  0
 645  Var_01    C4    C3   C2   C1    168.86  30.0  2
 645  Var_02    C5    C4   C3   C2    125.38  30.0  2
 645  Var_03    C13   C12  N2   C1   -179.62  30.0  2
 645  Var_04    O3    S1   C7   C6    144.11  30.0  2
 645  Var_05    H101  C10  S1   C7   -177.92  30.0  3
 645  Var_06    H131  C13  C12  N2    178.98  30.0  3
 645  Var_07    H141  C14  C12  N2     57.83  30.0  3
 645  Var_08    H151  C15  C12  N2    -58.81  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
 645  plan-1  O1   0.020
 645  plan-1  C1   0.020
 645  plan-1  C2   0.020
 645  plan-1  C3   0.020
 645  plan-1  C11  0.020
 645  plan-1  N1   0.020
 645  plan-1  N2   0.020
 645  plan-1  C12  0.020
 645  plan-1  C16  0.020
 645  plan-2  C3   0.020
 645  plan-2  C4   0.020
 645  plan-2  C5   0.020
 645  plan-2  CL1  0.020
 645  plan-2  C6   0.020
 645  plan-2  C7   0.020
 645  plan-2  C8   0.020
 645  plan-2  C9   0.020
 645  plan-2  S1   0.020
 645  plan-2  H6   0.020
 645  plan-2  H8   0.020
 645  plan-2  H9   0.020
 645  plan-3  C11  0.020
 645  plan-3  C16  0.020
 645  plan-3  C17  0.020
 645  plan-3  CL2  0.020
 645  plan-3  C18  0.020
 645  plan-3  C19  0.020
 645  plan-3  CL3  0.020
 645  plan-3  C20  0.020
 645  plan-3  C21  0.020
 645  plan-3  H18  0.020
 645  plan-3  H20  0.020
 645  plan-3  H21  0.020
 645  plan-4  C2   0.020
 645  plan-4  C3   0.020
 645  plan-4  O2   0.020
 645  plan-4  C4   0.020

