# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:50:26 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cc(Br)ccn2
#
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
 94G  94G  N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide  ligand  30  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_94G
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
 94G  C5    C   CR6   0   0.552  -1.9922   0.2837   0.2446
 94G  C6    C   CR6   0  -0.195   3.5378   0.6666  -0.0104
 94G  C9    C   CR16  0  -0.388  -3.1490   0.3374  -0.5443
 94G  C3    C   C     0   0.785   0.3375   1.1136   0.3754
 94G  C15   C   CR16  0  -0.049  -2.9700  -1.1264   1.7264
 94G  C14   C   CR6   0   0.004  -4.2365  -0.3968  -0.1242
 94G  C13   C   CR16  0  -0.224   3.8389   0.1772  -1.2750
 94G  C12   C   CR16  0  -0.216   3.8565  -0.0441   1.1361
 94G  C16   C   CR6   0  -0.027   4.7838  -1.7622  -0.2456
 94G  C17   C   CR16  0  -0.332  -4.1674  -1.1562   1.0369
 94G  C18   C   CR16  0  -0.200   4.4625  -1.0517  -1.3947
 94G  C19   C   CR16  0  -0.201   4.4889  -1.2709   1.0171
 94G  N10   N   N     0  -0.425  -1.9043  -0.4277   1.3515
 94G  N2    N   NC1   0  -0.853   1.1738   1.9574  -0.3408
 94G  N4    N   NH1   0  -0.765  -0.9049   1.0319  -0.1880
 94G  O11   O   O     0  -0.445   0.7207   0.5420   1.3665
 94G  O7    O   OS    0  -0.621   2.7908   2.6807   1.4944
 94G  O8    O   OS    0  -0.642   3.2597   3.1082  -0.9320
 94G  S1    S   S     0   1.397   2.7546   2.2424   0.1165
 94G  BR20  BR  BR    0  -0.002  -5.8212  -0.3702  -1.1330
 94G  CL21  CL  CL    0  -0.099   5.5682  -3.2914  -0.3944
 94G  H1    H   HCR6  0   0.306  -3.1774   0.9350  -1.4458
 94G  H2    H   HCR6  0   0.278  -2.8660  -1.7024   2.6385
 94G  H3    H   HCR6  0   0.299   3.5957   0.7348  -2.1695
 94G  H4    H   HCR6  0   0.295   3.6239   0.3421   2.1177
 94G  H5    H   HCR6  0   0.293  -4.9970  -1.7471   1.3973
 94G  H6    H   HCR6  0   0.298   4.6990  -1.4464  -2.3727
 94G  H7    H   HCR6  0   0.296   4.7464  -1.8345   1.9030
 94G  H8    H   HNC1  0   0.447   0.8971   2.3756  -1.2211
 94G  H9    H   HNH1  0   0.431  -1.0672   1.5727  -1.0251

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
 94G  O8   S1    double    1.451  0.020  1.451
 94G  C12  C19   aromatic  1.385  0.020  1.385
 94G  C12  C6    aromatic  1.386  0.020  1.386
 94G  C19  C16   aromatic  1.387  0.020  1.387
 94G  S1   C6    single    1.764  0.020  1.764
 94G  S1   O7    double    1.446  0.020  1.446
 94G  S1   N2    single    1.670  0.020  1.670
 94G  C6   C13   aromatic  1.389  0.020  1.389
 94G  C16  CL21  single    1.725  0.020  1.725
 94G  C16  C18   aromatic  1.389  0.020  1.389
 94G  C13  C18   aromatic  1.383  0.020  1.383
 94G  N2   C3    single    1.387  0.020  1.387
 94G  C3   O11   double    1.207  0.020  1.207
 94G  C3   N4    single    1.367  0.020  1.367
 94G  N4   C5    single    1.389  0.020  1.389
 94G  C5   N10   aromatic  1.319  0.020  1.319
 94G  C5   C9    aromatic  1.401  0.020  1.401
 94G  N10  C15   aromatic  1.328  0.020  1.328
 94G  C9   C14   aromatic  1.378  0.020  1.378
 94G  C15  C17   aromatic  1.382  0.020  1.382
 94G  C14  C17   aromatic  1.389  0.020  1.389
 94G  C14  BR20  single    1.879  0.020  1.879
 94G  C9   H1    single    0.930  0.020  1.080
 94G  C15  H2    single    0.930  0.020  1.080
 94G  C13  H3    single    0.930  0.020  1.080
 94G  C12  H4    single    0.930  0.020  1.080
 94G  C17  H5    single    0.930  0.020  1.080
 94G  C18  H6    single    0.930  0.020  1.080
 94G  C19  H7    single    0.930  0.020  1.080
 94G  N2   H8    single    0.860  0.020  1.020
 94G  N4   H9    single    0.860  0.020  1.020

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
 94G  N4    C5   N10  119.99  3.000
 94G  N10   C5   C9   123.25  3.000
 94G  N4    C5   C9   116.76  3.000
 94G  S1    C6   C12  120.03  3.000
 94G  S1    C6   C13  118.45  3.000
 94G  C12   C6   C13  121.51  3.000
 94G  H1    C9   C14  121.85  3.000
 94G  H1    C9   C5   120.80  3.000
 94G  C14   C9   C5   117.36  3.000
 94G  O11   C3   N4   126.80  3.000
 94G  N4    C3   N2   111.81  3.000
 94G  O11   C3   N2   121.39  3.000
 94G  H2    C15  N10  116.12  3.000
 94G  H2    C15  C17  119.44  3.000
 94G  N10   C15  C17  124.44  3.000
 94G  BR20  C14  C17  119.90  3.000
 94G  BR20  C14  C9   119.64  3.000
 94G  C17   C14  C9   120.46  3.000
 94G  H3    C13  C18  119.19  3.000
 94G  H3    C13  C6   121.50  3.000
 94G  C18   C13  C6   119.31  3.000
 94G  H4    C12  C19  119.53  3.000
 94G  H4    C12  C6   121.26  3.000
 94G  C19   C12  C6   119.21  3.000
 94G  CL21  C16  C19  119.30  3.000
 94G  CL21  C16  C18  119.17  3.000
 94G  C19   C16  C18  121.54  3.000
 94G  H5    C17  C14  122.66  3.000
 94G  H5    C17  C15  120.71  3.000
 94G  C14   C17  C15  116.64  3.000
 94G  H6    C18  C16  120.75  3.000
 94G  H6    C18  C13  120.09  3.000
 94G  C16   C18  C13  119.16  3.000
 94G  H7    C19  C16  120.72  3.000
 94G  H7    C19  C12  120.00  3.000
 94G  C16   C19  C12  119.28  3.000
 94G  C15   N10  C5   117.85  3.000
 94G  H8    N2   S1   115.22  3.000
 94G  H8    N2   C3   122.34  3.000
 94G  S1    N2   C3   122.21  3.000
 94G  H9    N4   C3   117.12  3.000
 94G  H9    N4   C5   114.90  3.000
 94G  C3    N4   C5   127.98  3.000
 94G  O8    S1   O7   119.93  3.000
 94G  O7    S1   N2   109.65  3.000
 94G  O8    S1   N2   103.50  3.000
 94G  N2    S1   C6   104.36  3.000
 94G  O7    S1   C6   109.15  3.000
 94G  O8    S1   C6   109.06  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
 94G  CONST_01  C17   C15  N10  C5     0.00   0.0  0
 94G  CONST_02  C17   C14  C9   C5     0.00   0.0  0
 94G  CONST_03  C16   C19  C12  C6     0.00   0.0  0
 94G  CONST_04  C16   C18  C13  C6     0.00   0.0  0
 94G  CONST_05  C15   N10  C5   C9     0.00   0.0  0
 94G  CONST_06  C15   C17  C14  C9     0.00   0.0  0
 94G  CONST_07  N10   C5   C9   C14    0.00   0.0  0
 94G  CONST_08  N10   C15  C17  C14    0.00   0.0  0
 94G  CONST_09  C19   C12  C6   C13    0.00   0.0  0
 94G  CONST_10  C19   C16  C18  C13    0.00   0.0  0
 94G  CONST_11  C18   C16  C19  C12    0.00   0.0  0
 94G  CONST_12  C18   C13  C6   C12    0.00   0.0  0
 94G  CONST_13  BR20  C14  C9   C5   180.00   0.0  0
 94G  CONST_14  N4    C5   N10  C15  180.00   0.0  0
 94G  CONST_15  BR20  C14  C17  C15  180.00   0.0  0
 94G  CONST_16  N4    C5   C9   C14  180.00   0.0  0
 94G  CONST_17  CL21  C16  C18  C13  180.00   0.0  0
 94G  CONST_18  CL21  C16  C19  C12  180.00   0.0  0
 94G  CONST_19  S1    C6   C13  C18  180.00   0.0  0
 94G  CONST_20  S1    C6   C12  C19  180.00   0.0  0
 94G  CONST_21  H2    C15  N10  C5   180.00   0.0  0
 94G  CONST_22  H7    C19  C12  C6   180.00   0.0  0
 94G  CONST_23  H6    C18  C13  C6   180.00   0.0  0
 94G  CONST_24  H5    C17  C14  C9   180.00   0.0  0
 94G  CONST_25  H4    C12  C6   C13  180.00   0.0  0
 94G  CONST_26  H3    C13  C6   C12  180.00   0.0  0
 94G  CONST_27  H1    C9   C14  C17  180.00   0.0  0
 94G  CONST_28  C3    N4   C5   C9   180.00   0.0  0
 94G  CONST_29  N10   C5   N4   C3     0.00   0.0  0
 94G  CONST_30  H9    N4   C5   C9     0.00   0.0  0
 94G  CONST_31  O11   C3   N4   C5     0.00   0.0  0
 94G  CONST_32  N2    C3   N4   C5   180.00   0.0  0
 94G  CONST_33  S1    N2   C3   O11    0.00   0.0  0
 94G  CONST_34  S1    N2   C3   N4   180.00   0.0  0
 94G  CONST_35  H8    N2   C3   O11  180.00   0.0  0
 94G  Var_01    O8    S1   C6   C13  -35.23  30.0  3
 94G  Var_02    C3    N2   S1   C6    63.11  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
 94G  plan-1  C5    0.020
 94G  plan-1  C9    0.020
 94G  plan-1  C15   0.020
 94G  plan-1  C14   0.020
 94G  plan-1  C17   0.020
 94G  plan-1  N10   0.020
 94G  plan-1  N4    0.020
 94G  plan-1  BR20  0.020
 94G  plan-1  H1    0.020
 94G  plan-1  H2    0.020
 94G  plan-1  H5    0.020
 94G  plan-2  C6    0.020
 94G  plan-2  C13   0.020
 94G  plan-2  C12   0.020
 94G  plan-2  C16   0.020
 94G  plan-2  C18   0.020
 94G  plan-2  C19   0.020
 94G  plan-2  S1    0.020
 94G  plan-2  CL21  0.020
 94G  plan-2  H3    0.020
 94G  plan-2  H4    0.020
 94G  plan-2  H6    0.020
 94G  plan-2  H7    0.020
 94G  plan-3  C5    0.020
 94G  plan-3  C3    0.020
 94G  plan-3  N2    0.020
 94G  plan-3  N4    0.020
 94G  plan-3  O11   0.020
 94G  plan-3  S1    0.020
 94G  plan-3  H8    0.020
 94G  plan-3  H9    0.020

