# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:20:19 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O
#
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
 Q0Y  Q0Y  5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide  ligand  32  21  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q0Y
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
 Q0Y  C05  C   CR16  0  -0.196   1.3913  -0.4078   0.0942
 Q0Y  C13  C   CR6   0  -0.132   2.2081  -0.3520  -1.0222
 Q0Y  C16  C   CR16  0  -0.201  -2.5009   3.0172  -0.5242
 Q0Y  C15  C   CR16  0  -0.197   1.9969  -1.2105  -2.0897
 Q0Y  C21  C   CH3   0  -0.442  -1.2503  -3.8701  -1.9242
 Q0Y  C11  C   CR16  0  -0.377   0.9624  -2.1313  -2.0517
 Q0Y  C02  C   CR6   0  -0.312   0.3607  -1.3335   0.1292
 Q0Y  C04  C   CR6   0   0.185  -2.2988   0.4366   0.4971
 Q0Y  C12  C   CR16  0  -0.382  -2.4679   1.9317  -1.3831
 Q0Y  C08  C   CR16  0  -0.210  -2.3523   1.5236   1.3586
 Q0Y  C09  C   CR6   0   0.484   0.1249  -2.2072  -0.9417
 Q0Y  C10  C   CR6   0   0.365  -2.3594   0.6368  -0.8873
 Q0Y  C14  C   CR6   0  -0.068  -2.4418   2.8048   0.8435
 Q0Y  N03  N   NC1   0  -0.790  -2.1915  -0.8706   1.0326
 Q0Y  O06  O   OS    0  -0.643  -0.8610  -2.7401   2.0119
 Q0Y  O07  O   OS    0  -0.637  -0.2062  -0.3677   2.4759
 Q0Y  O19  O   OH1   0  -0.616  -2.3254  -0.4484  -1.6736
 Q0Y  O20  O   O2    0  -0.459  -0.8992  -3.0468  -0.8231
 Q0Y  S01  S   S     0   1.369  -0.6943  -1.3759   1.5530
 Q0Y  BR1  BR  BR    0  -0.032   3.6128   0.9035  -1.0877
 Q0Y  CL1  CL  CL    0  -0.133  -2.4960   4.1571   1.9278
 Q0Y  H1   H   HCR6  0   0.304   1.5478   0.2601   0.9298
 Q0Y  H3   H   HCR6  0   0.296   2.6306  -1.1743  -2.9655
 Q0Y  H4   H   HCH3  0   0.239  -1.4885  -3.2770  -2.8092
 Q0Y  H5   H   HCH3  0   0.241  -0.4544  -4.5777  -2.1639
 Q0Y  H6   H   HCH3  0   0.270  -2.1342  -4.4222  -1.6181
 Q0Y  H7   H   HCR6  0   0.304   0.8207  -2.7840  -2.9017
 Q0Y  H8   H   HCR6  0   0.289  -2.5179   2.0966  -2.4528
 Q0Y  H9   H   HCR6  0   0.288  -2.3329   1.3578   2.4262
 Q0Y  H10  H   HNC1  0   0.421  -2.6750  -1.5966   0.5123
 Q0Y  H11  H   HOH1  0   0.484  -2.3674  -0.1976  -2.6033
 Q0Y  H2   H   HCR6  0   0.287  -2.5775   4.0187  -0.9249

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
 Q0Y  C21  O20  single    1.419  0.020  1.419
 Q0Y  O19  C10  single    1.341  0.020  1.341
 Q0Y  C12  C10  aromatic  1.391  0.020  1.391
 Q0Y  C12  C16  aromatic  1.385  0.020  1.385
 Q0Y  C11  C15  aromatic  1.385  0.020  1.385
 Q0Y  C11  C09  aromatic  1.393  0.020  1.393
 Q0Y  C10  C04  aromatic  1.400  0.020  1.400
 Q0Y  O20  C09  single    1.330  0.020  1.330
 Q0Y  C15  C13  aromatic  1.386  0.020  1.386
 Q0Y  C09  C02  aromatic  1.402  0.020  1.402
 Q0Y  C16  C14  aromatic  1.385  0.020  1.385
 Q0Y  C04  N03  single    1.417  0.020  1.417
 Q0Y  C04  C08  aromatic  1.388  0.020  1.388
 Q0Y  N03  S01  single    1.664  0.020  1.664
 Q0Y  C13  C05  aromatic  1.384  0.020  1.384
 Q0Y  C13  BR1  single    1.885  0.020  1.885
 Q0Y  C02  C05  aromatic  1.386  0.020  1.386
 Q0Y  C02  S01  single    1.773  0.020  1.773
 Q0Y  C14  C08  aromatic  1.384  0.020  1.384
 Q0Y  C14  CL1  single    1.734  0.020  1.734
 Q0Y  S01  O07  double    1.451  0.020  1.451
 Q0Y  S01  O06  double    1.449  0.020  1.449
 Q0Y  C05  H1   single    0.930  0.020  1.080
 Q0Y  C16  H2   single    0.930  0.020  1.080
 Q0Y  C15  H3   single    0.930  0.020  1.080
 Q0Y  C21  H4   single    0.970  0.020  1.090
 Q0Y  C21  H5   single    0.970  0.020  1.090
 Q0Y  C21  H6   single    0.970  0.020  1.090
 Q0Y  C11  H7   single    0.930  0.020  1.080
 Q0Y  C12  H8   single    0.930  0.020  1.080
 Q0Y  C08  H9   single    0.930  0.020  1.080
 Q0Y  N03  H10  single    0.890  0.020  1.040
 Q0Y  O19  H11  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
 Q0Y  H1   C05  C02  120.06  3.000
 Q0Y  H1   C05  C13  120.86  3.000
 Q0Y  C02  C05  C13  119.08  3.000
 Q0Y  BR1  C13  C15  119.95  3.000
 Q0Y  BR1  C13  C05  119.63  3.000
 Q0Y  C15  C13  C05  120.41  3.000
 Q0Y  H2   C16  C14  120.73  3.000
 Q0Y  H2   C16  C12  119.86  3.000
 Q0Y  C14  C16  C12  119.41  3.000
 Q0Y  H3   C15  C11  118.81  3.000
 Q0Y  H3   C15  C13  120.90  3.000
 Q0Y  C11  C15  C13  120.29  3.000
 Q0Y  H6   C21  H5   109.01  3.000
 Q0Y  H6   C21  H4   109.09  3.000
 Q0Y  H5   C21  H4   109.46  3.000
 Q0Y  H6   C21  O20  106.12  3.000
 Q0Y  H5   C21  O20  111.47  3.000
 Q0Y  H4   C21  O20  111.58  3.000
 Q0Y  H7   C11  C09  121.00  3.000
 Q0Y  H7   C11  C15  118.53  3.000
 Q0Y  C09  C11  C15  120.47  3.000
 Q0Y  S01  C02  C09  119.90  3.000
 Q0Y  S01  C02  C05  118.61  3.000
 Q0Y  C09  C02  C05  121.47  3.000
 Q0Y  N03  C04  C10  120.59  3.000
 Q0Y  N03  C04  C08  119.40  3.000
 Q0Y  C10  C04  C08  120.00  3.000
 Q0Y  H8   C12  C10  119.82  3.000
 Q0Y  H8   C12  C16  119.47  3.000
 Q0Y  C10  C12  C16  120.71  3.000
 Q0Y  H9   C08  C14  120.73  3.000
 Q0Y  H9   C08  C04  119.49  3.000
 Q0Y  C14  C08  C04  119.77  3.000
 Q0Y  O20  C09  C02  117.06  3.000
 Q0Y  C02  C09  C11  118.28  3.000
 Q0Y  O20  C09  C11  124.66  3.000
 Q0Y  O19  C10  C12  123.13  3.000
 Q0Y  C12  C10  C04  119.27  3.000
 Q0Y  O19  C10  C04  117.59  3.000
 Q0Y  CL1  C14  C08  119.42  3.000
 Q0Y  CL1  C14  C16  119.76  3.000
 Q0Y  C08  C14  C16  120.81  3.000
 Q0Y  H10  N03  S01  111.81  3.000
 Q0Y  H10  N03  C04  115.46  3.000
 Q0Y  S01  N03  C04  117.82  3.000
 Q0Y  H11  O19  C10  110.73  3.000
 Q0Y  C09  O20  C21  119.19  3.000
 Q0Y  O07  S01  O06  119.43  3.000
 Q0Y  O06  S01  N03  106.35  3.000
 Q0Y  O07  S01  N03  106.89  3.000
 Q0Y  O06  S01  C02  110.21  3.000
 Q0Y  O07  S01  C02  107.10  3.000
 Q0Y  N03  S01  C02  106.09  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
 Q0Y  CONST_01  C11  C15  C13  C05    0.00   0.0  0
 Q0Y  CONST_02  C11  C09  C02  C05    0.00   0.0  0
 Q0Y  CONST_03  C09  C11  C15  C13    0.00   0.0  0
 Q0Y  CONST_04  C09  C02  C05  C13    0.00   0.0  0
 Q0Y  CONST_05  C04  C10  C12  C16    0.00   0.0  0
 Q0Y  CONST_06  C04  C08  C14  C16    0.00   0.0  0
 Q0Y  CONST_07  C02  C09  C11  C15    0.00   0.0  0
 Q0Y  CONST_08  C02  C05  C13  C15    0.00   0.0  0
 Q0Y  CONST_09  C08  C04  C10  C12    0.00   0.0  0
 Q0Y  CONST_10  C08  C14  C16  C12    0.00   0.0  0
 Q0Y  CONST_11  C14  C16  C12  C10    0.00   0.0  0
 Q0Y  CONST_12  C14  C08  C04  C10    0.00   0.0  0
 Q0Y  CONST_13  O20  C09  C02  C05  180.00   0.0  0
 Q0Y  CONST_14  S01  C02  C05  C13  180.00   0.0  0
 Q0Y  CONST_15  O19  C10  C12  C16  180.00   0.0  0
 Q0Y  CONST_16  O20  C09  C11  C15  180.00   0.0  0
 Q0Y  CONST_17  BR1  C13  C15  C11  180.00   0.0  0
 Q0Y  CONST_18  S01  C02  C09  C11  180.00   0.0  0
 Q0Y  CONST_19  BR1  C13  C05  C02  180.00   0.0  0
 Q0Y  CONST_20  CL1  C14  C08  C04  180.00   0.0  0
 Q0Y  CONST_21  N03  C04  C10  C12  180.00   0.0  0
 Q0Y  CONST_22  CL1  C14  C16  C12  180.00   0.0  0
 Q0Y  CONST_23  O19  C10  C04  C08  180.00   0.0  0
 Q0Y  CONST_24  N03  C04  C08  C14  180.00   0.0  0
 Q0Y  CONST_25  H3   C15  C13  C05  180.00   0.0  0
 Q0Y  CONST_26  H7   C11  C15  C13  180.00   0.0  0
 Q0Y  CONST_27  H9   C08  C14  C16  180.00   0.0  0
 Q0Y  CONST_28  H1   C05  C13  C15  180.00   0.0  0
 Q0Y  CONST_29  H8   C12  C10  C04  180.00   0.0  0
 Q0Y  CONST_30  H2   C16  C14  C08  180.00   0.0  0
 Q0Y  Var_01    N03  S01  C02  C05  112.72  30.0  2
 Q0Y  Var_02    C11  C09  O20  C21   -4.83  30.0  2
 Q0Y  Var_03    C04  N03  S01  C02  -61.16  30.0  1
 Q0Y  Var_04    H4   C21  O20  C09  -58.28  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
 Q0Y  plan-1  C05  0.020
 Q0Y  plan-1  C13  0.020
 Q0Y  plan-1  C15  0.020
 Q0Y  plan-1  C11  0.020
 Q0Y  plan-1  C02  0.020
 Q0Y  plan-1  C09  0.020
 Q0Y  plan-1  O20  0.020
 Q0Y  plan-1  S01  0.020
 Q0Y  plan-1  BR1  0.020
 Q0Y  plan-1  H1   0.020
 Q0Y  plan-1  H3   0.020
 Q0Y  plan-1  H7   0.020
 Q0Y  plan-2  C16  0.020
 Q0Y  plan-2  C04  0.020
 Q0Y  plan-2  C12  0.020
 Q0Y  plan-2  C08  0.020
 Q0Y  plan-2  C10  0.020
 Q0Y  plan-2  C14  0.020
 Q0Y  plan-2  N03  0.020
 Q0Y  plan-2  O19  0.020
 Q0Y  plan-2  CL1  0.020
 Q0Y  plan-2  H8   0.020
 Q0Y  plan-2  H9   0.020
 Q0Y  plan-2  H2   0.020
 Q0Y  plan-3  C04  0.020
 Q0Y  plan-3  N03  0.020
 Q0Y  plan-3  S01  0.020
 Q0Y  plan-3  H10  0.020

