# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 10:46:38 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3
#
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
 LBG  LBG  'methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate'  ligand  44  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LBG
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
 LBG  C1   C   CR6   0  -0.129  -1.8774  -1.3198  -1.4496
 LBG  C10  C   CR16  0  -0.289   4.3360  -0.0006  -1.4605
 LBG  C11  C   CR16  0  -0.241   5.5811  -0.1574  -2.0526
 LBG  C12  C   CR16  0  -0.260   6.6881  -0.4640  -1.2730
 LBG  C13  C   CR16  0  -0.241   6.5432  -0.6100   0.1008
 LBG  C14  C   CR16  0  -0.292   5.2989  -0.4552   0.6937
 LBG  C15  C   CR16  0  -0.283   2.1085   1.1960   0.2611
 LBG  C16  C   CR16  0  -0.233  -2.8648   1.0168  -0.3508
 LBG  C17  C   CR6   0  -0.105  -3.6043  -0.1476  -0.2549
 LBG  C18  C   C     0   0.615  -4.9164  -0.0951   0.4347
 LBG  C19  C   CH3   0  -0.425  -6.7887  -1.3502   1.1096
 LBG  C2   C   CR6   0   0.484  -1.1146  -0.1491  -1.5817
 LBG  C20  C   CR16  0  -0.209  -3.0923  -1.3249  -0.8054
 LBG  C3   C   CR6   0  -0.339  -1.6374   1.0162  -0.9969
 LBG  C4   C   CR6   0   0.060   0.8397   1.3870   0.7902
 LBG  C5   C   CR6   0   0.583   0.3166   0.4026   1.6208
 LBG  C6   C   CR16  0  -0.564   1.0202  -0.7418   1.9267
 LBG  C7   C   CR6   0   0.555   2.2705  -0.8974   1.3619
 LBG  C8   C   CR6   0  -0.157   2.8506   0.0490   0.5255
 LBG  C9   C   CR6   0   0.094   4.1820  -0.1474  -0.0829
 LBG  F1   F   F     0  -0.292  -0.8995   0.5765   2.1393
 LBG  F2   F   F     0  -0.292   2.9364  -2.0236   1.6268
 LBG  N1   N   NC1   0  -0.784   0.0936   2.5441   0.4647
 LBG  O1   O   OH1   0  -0.584   0.0293  -0.2343  -2.2329
 LBG  O2   O   OS    0  -0.658   0.3036   2.3910  -2.0270
 LBG  O3   O   OS    0  -0.616  -1.6006   3.6634  -0.9778
 LBG  O4   O   O     0  -0.443  -5.3790   0.9144   0.9077
 LBG  O5   O   O2    0  -0.456  -5.5132  -1.2714   0.4699
 LBG  S1   S   S     0   1.393  -0.7122   2.5232  -0.9843
 LBG  CL1  CL  CL    0  -0.072  -1.2536  -2.7734  -2.1299
 LBG  H2   H   HCR6  0   0.261   5.6836  -0.0463  -3.1242
 LBG  H3   H   HCR6  0   0.261   7.6600  -0.5878  -1.7327
 LBG  H4   H   HCR6  0   0.261   7.4035  -0.8413   0.7153
 LBG  H5   H   HCR6  0   0.256   5.2061  -0.5503   1.7678
 LBG  H6   H   HCR6  0   0.297   2.5371   1.9718  -0.3593
 LBG  H7   H   HCR6  0   0.300  -3.2479   1.9313   0.0823
 LBG  H8   H   HCH3  0   0.245  -7.5204  -0.7150   0.6117
 LBG  H9   H   HCH3  0   0.257  -7.0958  -2.3884   1.0299
 LBG  H10  H   HCH3  0   0.245  -6.7213  -1.0707   2.1603
 LBG  H11  H   HCR6  0   0.299  -3.6419  -2.2531  -0.7382
 LBG  H12  H   HCR6  0   0.316   0.5967  -1.5022   2.5698
 LBG  H13  H   HNC1  0   0.434  -0.4555   2.9575   1.2121
 LBG  H14  H   HOH1  0   0.496   0.4141   0.6551  -2.3621
 LBG  H1   H   HCR6  0   0.252   3.4729   0.2237  -2.0760

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
 LBG  C19  O5   single    1.429  0.020  1.429
 LBG  O4   C18  double    1.207  0.020  1.207
 LBG  C13  C12  aromatic  1.389  0.020  1.389
 LBG  C13  C14  aromatic  1.387  0.020  1.387
 LBG  C18  O5   single    1.319  0.020  1.319
 LBG  C18  C17  single    1.483  0.020  1.483
 LBG  C12  C11  aromatic  1.388  0.020  1.388
 LBG  C14  C9   aromatic  1.395  0.020  1.395
 LBG  C11  C10  aromatic  1.388  0.020  1.388
 LBG  C17  C20  aromatic  1.397  0.020  1.397
 LBG  C17  C16  aromatic  1.383  0.020  1.383
 LBG  C20  C1   aromatic  1.375  0.020  1.375
 LBG  C9   C10  aromatic  1.394  0.020  1.394
 LBG  C9   C8   single    1.477  0.020  1.477
 LBG  F2   C7   single    1.335  0.020  1.335
 LBG  C16  C3   aromatic  1.387  0.020  1.387
 LBG  C1   CL1  single    1.722  0.020  1.722
 LBG  C1   C2   aromatic  1.404  0.020  1.404
 LBG  C8   C7   aromatic  1.390  0.020  1.390
 LBG  C8   C15  aromatic  1.391  0.020  1.391
 LBG  C7   C6   aromatic  1.381  0.020  1.381
 LBG  C3   C2   aromatic  1.405  0.020  1.405
 LBG  C3   S1   single    1.768  0.020  1.768
 LBG  C15  C4   aromatic  1.388  0.020  1.388
 LBG  C2   O1   single    1.319  0.020  1.319
 LBG  C6   C5   aromatic  1.378  0.020  1.378
 LBG  C4   C5   aromatic  1.390  0.020  1.390
 LBG  C4   N1   single    1.415  0.020  1.415
 LBG  O2   S1   double    1.462  0.020  1.462
 LBG  C5   F1   single    1.333  0.020  1.333
 LBG  S1   N1   single    1.658  0.020  1.658
 LBG  S1   O3   double    1.445  0.020  1.445
 LBG  C10  H1   single    0.930  0.020  1.080
 LBG  C11  H2   single    0.930  0.020  1.080
 LBG  C12  H3   single    0.930  0.020  1.080
 LBG  C13  H4   single    0.930  0.020  1.080
 LBG  C14  H5   single    0.930  0.020  1.080
 LBG  C15  H6   single    0.930  0.020  1.080
 LBG  C16  H7   single    0.930  0.020  1.080
 LBG  C19  H8   single    0.970  0.020  1.090
 LBG  C19  H9   single    0.970  0.020  1.090
 LBG  C19  H10  single    0.970  0.020  1.090
 LBG  C20  H11  single    0.930  0.020  1.080
 LBG  C6   H12  single    0.930  0.020  1.080
 LBG  N1   H13  single    0.890  0.020  1.040
 LBG  O1   H14  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
 LBG  CL1  C1   C20  120.14  3.000
 LBG  CL1  C1   C2   118.04  3.000
 LBG  C20  C1   C2   121.82  3.000
 LBG  H1   C10  C9   119.68  3.000
 LBG  H1   C10  C11  119.72  3.000
 LBG  C9   C10  C11  120.59  3.000
 LBG  H2   C11  C12  120.22  3.000
 LBG  H2   C11  C10  119.73  3.000
 LBG  C12  C11  C10  120.05  3.000
 LBG  H3   C12  C13  120.11  3.000
 LBG  H3   C12  C11  120.19  3.000
 LBG  C13  C12  C11  119.70  3.000
 LBG  H4   C13  C14  119.62  3.000
 LBG  H4   C13  C12  120.07  3.000
 LBG  C14  C13  C12  120.31  3.000
 LBG  H5   C14  C9   120.22  3.000
 LBG  H5   C14  C13  119.43  3.000
 LBG  C9   C14  C13  120.33  3.000
 LBG  H6   C15  C8   119.26  3.000
 LBG  H6   C15  C4   118.82  3.000
 LBG  C8   C15  C4   121.91  3.000
 LBG  H7   C16  C3   120.01  3.000
 LBG  H7   C16  C17  119.65  3.000
 LBG  C3   C16  C17  120.34  3.000
 LBG  C20  C17  C18  122.50  3.000
 LBG  C20  C17  C16  119.10  3.000
 LBG  C18  C17  C16  118.40  3.000
 LBG  O5   C18  O4   124.18  3.000
 LBG  O5   C18  C17  112.39  3.000
 LBG  O4   C18  C17  123.43  3.000
 LBG  H10  C19  H9   109.49  3.000
 LBG  H10  C19  H8   109.43  3.000
 LBG  H9   C19  H8   109.52  3.000
 LBG  H10  C19  O5   111.25  3.000
 LBG  H9   C19  O5   105.81  3.000
 LBG  H8   C19  O5   111.27  3.000
 LBG  O1   C2   C3   125.58  3.000
 LBG  O1   C2   C1   117.64  3.000
 LBG  C3   C2   C1   116.78  3.000
 LBG  H11  C20  C17  120.85  3.000
 LBG  H11  C20  C1   118.79  3.000
 LBG  C17  C20  C1   120.36  3.000
 LBG  S1   C3   C2   121.01  3.000
 LBG  S1   C3   C16  117.34  3.000
 LBG  C2   C3   C16  121.58  3.000
 LBG  N1   C4   C5   121.21  3.000
 LBG  N1   C4   C15  120.46  3.000
 LBG  C5   C4   C15  118.31  3.000
 LBG  F1   C5   C6   119.19  3.000
 LBG  F1   C5   C4   118.89  3.000
 LBG  C6   C5   C4   121.92  3.000
 LBG  H12  C6   C7   121.22  3.000
 LBG  H12  C6   C5   121.04  3.000
 LBG  C7   C6   C5   117.72  3.000
 LBG  F2   C7   C8   119.06  3.000
 LBG  C8   C7   C6   123.19  3.000
 LBG  F2   C7   C6   117.75  3.000
 LBG  C9   C8   C7   122.25  3.000
 LBG  C7   C8   C15  116.94  3.000
 LBG  C9   C8   C15  120.80  3.000
 LBG  C8   C9   C14  121.46  3.000
 LBG  C8   C9   C10  119.51  3.000
 LBG  C14  C9   C10  119.01  3.000
 LBG  H13  N1   S1   112.68  3.000
 LBG  H13  N1   C4   116.67  3.000
 LBG  S1   N1   C4   116.55  3.000
 LBG  H14  O1   C2   110.35  3.000
 LBG  C19  O5   C18  117.70  3.000
 LBG  O3   S1   O2   120.11  3.000
 LBG  O3   S1   N1   106.55  3.000
 LBG  O2   S1   N1   106.67  3.000
 LBG  O3   S1   C3   110.53  3.000
 LBG  N1   S1   C3   105.73  3.000
 LBG  O2   S1   C3   106.34  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
 LBG  CONST_01  C16  C17  C20  C1      0.00   0.0  0
 LBG  CONST_02  C16  C3   C2   C1      0.00   0.0  0
 LBG  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 LBG  CONST_04  C13  C14  C9   C10     0.00   0.0  0
 LBG  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 LBG  CONST_08  C14  C9   C10  C11     0.00   0.0  0
 LBG  CONST_09  C8   C9   C10  C11   180.00   0.0  0
 LBG  CONST_10  C9   C14  C13  C12     0.00   0.0  0
 LBG  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 LBG  CONST_12  C8   C9   C14  C13   180.00   0.0  0
 LBG  CONST_15  C6   C7   C8   C15     0.00   0.0  0
 LBG  CONST_16  C6   C5   C4   C15     0.00   0.0  0
 LBG  CONST_17  C2   C1   C20  C17     0.00   0.0  0
 LBG  CONST_18  C2   C3   C16  C17     0.00   0.0  0
 LBG  CONST_19  C3   C16  C17  C20     0.00   0.0  0
 LBG  CONST_20  C3   C2   C1   C20     0.00   0.0  0
 LBG  CONST_21  C9   C8   C15  C4    180.00   0.0  0
 LBG  CONST_22  C7   C8   C15  C4      0.00   0.0  0
 LBG  CONST_23  C7   C6   C5   C4      0.00   0.0  0
 LBG  CONST_24  C8   C7   C6   C5      0.00   0.0  0
 LBG  CONST_25  C8   C15  C4   C5      0.00   0.0  0
 LBG  CONST_26  C9   C8   C7   C6    180.00   0.0  0
 LBG  CONST_27  C18  C17  C20  C1    180.00   0.0  0
 LBG  CONST_28  S1   C3   C2   C1    180.00   0.0  0
 LBG  CONST_29  F2   C7   C8   C15   180.00   0.0  0
 LBG  CONST_30  F1   C5   C4   C15   180.00   0.0  0
 LBG  CONST_31  O1   C2   C3   C16   180.00   0.0  0
 LBG  CONST_32  CL1  C1   C20  C17   180.00   0.0  0
 LBG  CONST_33  S1   C3   C16  C17   180.00   0.0  0
 LBG  CONST_34  C3   C16  C17  C18   180.00   0.0  0
 LBG  CONST_35  O1   C2   C1   C20   180.00   0.0  0
 LBG  CONST_36  CL1  C1   C2   C3    180.00   0.0  0
 LBG  CONST_37  F2   C7   C6   C5    180.00   0.0  0
 LBG  CONST_38  N1   C4   C5   C6    180.00   0.0  0
 LBG  CONST_39  F1   C5   C6   C7    180.00   0.0  0
 LBG  CONST_40  N1   C4   C15  C8    180.00   0.0  0
 LBG  CONST_41  F2   C7   C8   C9      0.00   0.0  0
 LBG  CONST_42  H3   C12  C11  C10   180.00   0.0  0
 LBG  CONST_43  H5   C14  C9   C10   180.00   0.0  0
 LBG  CONST_44  H4   C13  C12  C11   180.00   0.0  0
 LBG  CONST_45  H1   C10  C11  C12   180.00   0.0  0
 LBG  CONST_46  H2   C11  C12  C13   180.00   0.0  0
 LBG  CONST_47  H11  C20  C17  C16   180.00   0.0  0
 LBG  CONST_48  H7   C16  C3   C2    180.00   0.0  0
 LBG  CONST_49  H12  C6   C5   C4    180.00   0.0  0
 LBG  CONST_50  H6   C15  C4   C5    180.00   0.0  0
 LBG  Var_01    O4   C18  C17  C16     0.64  30.0  2
 LBG  Var_02    O2   S1   C3   C16  -163.67  30.0  2
 LBG  Var_03    C4   N1   S1   C3     51.10  30.0  3
 LBG  Var_04    H8   C19  O5   C18    61.25  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
 LBG  plan-1  C10  0.020
 LBG  plan-1  C11  0.020
 LBG  plan-1  C12  0.020
 LBG  plan-1  C13  0.020
 LBG  plan-1  C14  0.020
 LBG  plan-1  C8   0.020
 LBG  plan-1  C9   0.020
 LBG  plan-1  H2   0.020
 LBG  plan-1  H3   0.020
 LBG  plan-1  H4   0.020
 LBG  plan-1  H5   0.020
 LBG  plan-1  H1   0.020
 LBG  plan-2  C1   0.020
 LBG  plan-2  C16  0.020
 LBG  plan-2  C17  0.020
 LBG  plan-2  C18  0.020
 LBG  plan-2  C2   0.020
 LBG  plan-2  C20  0.020
 LBG  plan-2  C3   0.020
 LBG  plan-2  O1   0.020
 LBG  plan-2  S1   0.020
 LBG  plan-2  CL1  0.020
 LBG  plan-2  H7   0.020
 LBG  plan-2  H11  0.020
 LBG  plan-3  C15  0.020
 LBG  plan-3  C4   0.020
 LBG  plan-3  C5   0.020
 LBG  plan-3  C6   0.020
 LBG  plan-3  C7   0.020
 LBG  plan-3  C8   0.020
 LBG  plan-3  C9   0.020
 LBG  plan-3  F1   0.020
 LBG  plan-3  F2   0.020
 LBG  plan-3  N1   0.020
 LBG  plan-3  H6   0.020
 LBG  plan-3  H12  0.020
 LBG  plan-4  C4   0.020
 LBG  plan-4  N1   0.020
 LBG  plan-4  S1   0.020
 LBG  plan-4  H13  0.020
 LBG  plan-5  C17  0.020
 LBG  plan-5  C18  0.020
 LBG  plan-5  O4   0.020
 LBG  plan-5  O5   0.020

