# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 23:08:47 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(NC(N)=O)n2
#
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
 96A  96A  N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide  ligand  46  28  .  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_96A
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
 96A  N3    N   NC1   0  -0.837   0.4801   2.8608  -0.0700
 96A  C5    C   C     0   0.769  -0.2257   1.8225   0.5243
 96A  C6    C   CR6   0   0.526  -2.4934   0.8735   0.4921
 96A  C7    C   CR6   0   0.537  -2.9836  -1.2994   0.9221
 96A  C8    C   CR15  0  -0.164   3.4534   1.6681  -1.7306
 96A  C10   C   CR5   0  -0.232   4.0293  -0.4100  -0.9037
 96A  N12   N   NH1   0  -0.756  -2.5606  -2.5964   1.1324
 96A  C13   C   CR5   0   0.168   4.0907   0.4314  -1.9886
 96A  C15   C   CR16  0  -0.403  -3.8227   1.2778   0.6016
 96A  C28   C   CH3   0  -0.397   7.8936  -3.0195   0.3217
 96A  C14   C   C     0   0.658  -1.4262  -3.1994   0.6039
 96A  C16   C   CR16  0  -0.406  -4.3511  -1.0284   1.0463
 96A  C19   C   CR6   0   0.012  -4.7436   0.2841   0.8812
 96A  C2    C   CR5   0  -0.456   2.9298   1.7318  -0.4700
 96A  C25   C   CH3   0  -0.742   4.7573   0.0834  -3.2833
 96A  C27   C   CH2   0  -0.111   6.0551  -1.6913  -0.2392
 96A  N11   N   NH1   0  -0.765  -1.5459   1.8407   0.1682
 96A  N22   N   NH2   0  -0.840  -1.2226  -4.4403   1.1057
 96A  N9    N   N     0  -0.420  -2.0840  -0.3705   0.6481
 96A  O20   O   O     0  -0.440   0.3021   1.0361   1.2704
 96A  O21   O   O     0  -0.480  -0.7231  -2.6918  -0.2460
 96A  O26   O   O2    0  -0.483   6.5845  -2.9887  -0.1889
 96A  S1    S   S     0   1.394   2.1096   3.1011   0.2103
 96A  S4    S   S2    0   0.334   3.2005   0.2944   0.4196
 96A  BR24  BR  BR    0  -0.007  -6.5625   0.7319   1.0386
 96A  H1    H   HNC1  0   0.444   0.1120   3.3416  -0.8831
 96A  H2    H   HCR5  0   0.293   3.3944   2.4737  -2.4492
 96A  H3    H   HNH1  0   0.417  -3.2314  -3.2022   1.5799
 96A  H4    H   HCR6  0   0.301  -4.1072   2.3144   0.4857
 96A  H5    H   HCH3  0   0.206   8.5882  -2.4319  -0.2902
 96A  H6    H   HCH3  0   0.206   7.9428  -2.6375   1.3482
 96A  H7    H   HCH3  0   0.235   8.2291  -4.0559   0.3235
 96A  H8    H   HCR6  0   0.299  -5.0591  -1.8205   1.2481
 96A  H9    H   HCH2  0   0.271   4.0280  -2.4068  -0.1321
 96A  H10   H   HCH2  0   0.267   4.6448  -2.2400  -1.7681
 96A  H11   H   HCH3  0   0.255   4.3013  -0.7939  -3.7448
 96A  H12   H   HCH3  0   0.259   4.6815   0.9054  -3.9924
 96A  H13   H   HCH3  0   0.251   5.8165  -0.1369  -3.1451
 96A  H14   H   HCH2  0   0.207   6.6642  -1.0404  -0.8835
 96A  H15   H   HCH2  0   0.204   6.0443  -1.2292   0.7584
 96A  H16   H   HNH1  0   0.428  -1.9083   2.6929  -0.2324
 96A  H17   H   HNH2  0   0.404  -1.6532  -4.7430   1.9630
 96A  H18   H   HNH2  0   0.405  -0.3844  -4.9244   0.8325
 96A  C23   C   CH2   0  -0.547   4.6322  -1.7701  -0.7820
 96A  O17   O   OS    0  -0.637   2.4258   4.2656  -0.5920
 96A  O18   O   OS    0  -0.627   2.3286   3.0989   1.6390

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
 96A  O21  C14   double    1.214  0.020  1.214
 96A  C14  N22   single    1.354  0.020  1.354
 96A  C14  N12   single    1.389  0.020  1.389
 96A  N12  C7    single    1.380  0.020  1.380
 96A  C7   N9    aromatic  1.322  0.020  1.322
 96A  C7   C16   aromatic  1.400  0.020  1.400
 96A  N9   C6    aromatic  1.319  0.020  1.319
 96A  C16  C19   aromatic  1.380  0.020  1.380
 96A  N11  C6    single    1.392  0.020  1.392
 96A  N11  C5    single    1.368  0.020  1.368
 96A  C6   C15   aromatic  1.394  0.020  1.394
 96A  C27  C23   single    1.525  0.020  1.525
 96A  C27  O26   single    1.402  0.020  1.402
 96A  S4   C10   aromatic  1.713  0.020  1.713
 96A  S4   C2    aromatic  1.712  0.020  1.712
 96A  C23  C10   single    1.493  0.020  1.493
 96A  N3   C5    single    1.389  0.020  1.389
 96A  N3   S1    single    1.671  0.020  1.671
 96A  O17  S1    double    1.449  0.020  1.449
 96A  C5   O20   double    1.206  0.020  1.206
 96A  C10  C13   aromatic  1.374  0.020  1.374
 96A  O26  C28   single    1.406  0.020  1.406
 96A  C19  C15   aromatic  1.383  0.020  1.383
 96A  C19  BR24  single    1.880  0.020  1.880
 96A  S1   C2    single    1.735  0.020  1.735
 96A  S1   O18   double    1.445  0.020  1.445
 96A  C2   C8    aromatic  1.367  0.020  1.367
 96A  C13  C8    aromatic  1.415  0.020  1.415
 96A  C13  C25   single    1.497  0.020  1.497
 96A  N3   H1    single    0.860  0.020  1.020
 96A  C8   H2    single    0.930  0.020  1.080
 96A  N12  H3    single    0.860  0.020  1.020
 96A  C15  H4    single    0.930  0.020  1.080
 96A  C28  H5    single    0.970  0.020  1.090
 96A  C28  H6    single    0.970  0.020  1.090
 96A  C28  H7    single    0.970  0.020  1.090
 96A  C16  H8    single    0.930  0.020  1.080
 96A  C23  H9    single    0.970  0.020  1.090
 96A  C23  H10   single    0.970  0.020  1.090
 96A  C25  H11   single    0.970  0.020  1.090
 96A  C25  H12   single    0.970  0.020  1.090
 96A  C25  H13   single    0.970  0.020  1.090
 96A  C27  H14   single    0.970  0.020  1.090
 96A  C27  H15   single    0.970  0.020  1.090
 96A  N11  H16   single    0.860  0.020  1.020
 96A  N22  H17   single    0.890  0.020  1.040
 96A  N22  H18   single    0.890  0.020  1.040

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
 96A  H1    N3   S1   114.86  3.000
 96A  H1    N3   C5   120.87  3.000
 96A  S1    N3   C5   122.09  3.000
 96A  O20   C5   N11  126.33  3.000
 96A  O20   C5   N3   122.00  3.000
 96A  N11   C5   N3   111.67  3.000
 96A  N9    C6   N11  118.14  3.000
 96A  N11   C6   C15  117.77  3.000
 96A  N9    C6   C15  124.08  3.000
 96A  N9    C7   C16  123.18  3.000
 96A  C16   C7   N12  117.90  3.000
 96A  N9    C7   N12  118.90  3.000
 96A  H2    C8   C2   123.89  3.000
 96A  H2    C8   C13  123.68  3.000
 96A  C2    C8   C13  112.43  3.000
 96A  S4    C10  C23  120.48  3.000
 96A  C23   C10  C13  127.16  3.000
 96A  S4    C10  C13  112.32  3.000
 96A  H3    N12  C14  116.82  3.000
 96A  H3    N12  C7   115.35  3.000
 96A  C14   N12  C7   126.88  3.000
 96A  C25   C13  C10  124.07  3.000
 96A  C25   C13  C8   124.15  3.000
 96A  C10   C13  C8   111.78  3.000
 96A  H4    C15  C19  122.36  3.000
 96A  H4    C15  C6   121.38  3.000
 96A  C19   C15  C6   116.26  3.000
 96A  H7    C28  H6   108.43  3.000
 96A  H7    C28  H5   108.40  3.000
 96A  H6    C28  H5   107.90  3.000
 96A  H7    C28  O26  107.96  3.000
 96A  H6    C28  O26  111.98  3.000
 96A  H5    C28  O26  112.06  3.000
 96A  O21   C14  N22  123.75  3.000
 96A  N22   C14  N12  112.31  3.000
 96A  O21   C14  N12  123.89  3.000
 96A  H8    C16  C19  122.20  3.000
 96A  H8    C16  C7   120.96  3.000
 96A  C19   C16  C7   116.84  3.000
 96A  BR24  C19  C16  119.46  3.000
 96A  BR24  C19  C15  119.34  3.000
 96A  C16   C19  C15  121.20  3.000
 96A  S4    C2   S1   122.25  3.000
 96A  S1    C2   C8   125.42  3.000
 96A  S4    C2   C8   112.31  3.000
 96A  H13   C25  H12  107.62  3.000
 96A  H13   C25  H11  107.28  3.000
 96A  H12   C25  H11  107.62  3.000
 96A  H13   C25  C13  111.70  3.000
 96A  H12   C25  C13  110.91  3.000
 96A  H11   C25  C13  111.50  3.000
 96A  H15   C27  H14  106.75  3.000
 96A  H15   C27  O26  111.10  3.000
 96A  H14   C27  O26  111.07  3.000
 96A  H15   C27  C23  109.60  3.000
 96A  H14   C27  C23  109.80  3.000
 96A  O26   C27  C23  108.50  3.000
 96A  H16   N11  C6   115.77  3.000
 96A  H16   N11  C5   117.47  3.000
 96A  C6    N11  C5   125.96  3.000
 96A  H18   N22  H17  116.32  3.000
 96A  H18   N22  C14  117.76  3.000
 96A  H17   N22  C14  121.82  3.000
 96A  C7    N9   C6   118.43  3.000
 96A  C27   O26  C28  112.64  3.000
 96A  O18   S1   O17  121.03  3.000
 96A  O18   S1   C2   108.35  3.000
 96A  O17   S1   C2   108.30  3.000
 96A  O18   S1   N3   108.26  3.000
 96A  C2    S1   N3   106.36  3.000
 96A  O17   S1   N3   103.62  3.000
 96A  C2    S4   C10   91.17  3.000
 96A  H10   C23  H9   107.02  3.000
 96A  H10   C23  C27  109.44  3.000
 96A  H9    C23  C27  109.54  3.000
 96A  H10   C23  C10  108.85  3.000
 96A  H9    C23  C10  110.87  3.000
 96A  C27   C23  C10  111.03  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
 96A  CONST_01  C16   C7   N9   C6      0.00   0.0  0
 96A  CONST_02  C16   C19  C15  C6      0.00   0.0  0
 96A  CONST_03  C15   C6   N9   C7      0.00   0.0  0
 96A  CONST_04  C15   C19  C16  C7      0.00   0.0  0
 96A  CONST_05  C10   S4   C2   C8      0.00   0.0  0
 96A  CONST_06  S4    C10  C13  C8      0.00   0.0  0
 96A  CONST_07  C2    C8   C13  C10     0.00   0.0  0
 96A  CONST_08  C2    S4   C10  C13     0.00   0.0  0
 96A  CONST_09  S4    C2   C8   C13     0.00   0.0  0
 96A  CONST_10  N9    C7   C16  C19     0.00   0.0  0
 96A  CONST_11  N9    C6   C15  C19     0.00   0.0  0
 96A  CONST_12  N12   C7   N9   C6    180.00   0.0  0
 96A  CONST_13  BR24  C19  C15  C6    180.00   0.0  0
 96A  CONST_14  N11   C6   N9   C7    180.00   0.0  0
 96A  CONST_15  BR24  C19  C16  C7    180.00   0.0  0
 96A  CONST_16  C23   C10  C13  C8    180.00   0.0  0
 96A  CONST_17  S1    C2   S4   C10   180.00   0.0  0
 96A  CONST_18  C19   C16  C7   N12   180.00   0.0  0
 96A  CONST_19  S1    C2   C8   C13   180.00   0.0  0
 96A  CONST_20  N11   C6   C15  C19   180.00   0.0  0
 96A  CONST_21  C23   C10  S4   C2    180.00   0.0  0
 96A  CONST_22  C25   C13  C8   C2    180.00   0.0  0
 96A  CONST_23  S4    C10  C13  C25   180.00   0.0  0
 96A  CONST_24  H2    C8   C13  C10   180.00   0.0  0
 96A  CONST_25  H8    C16  C19  C15   180.00   0.0  0
 96A  CONST_26  H4    C15  C19  C16   180.00   0.0  0
 96A  CONST_32  H3    N12  C7   C16     0.00   0.0  0
 96A  CONST_33  O20   C5   N11  C6      0.00   0.0  0
 96A  CONST_34  O21   C14  N12  C7      0.00   0.0  0
 96A  CONST_35  C6    N11  C5   N3    180.00   0.0  0
 96A  CONST_36  N22   C14  N12  C7    180.00   0.0  0
 96A  CONST_37  S1    N3   C5   O20     0.00   0.0  0
 96A  CONST_38  S1    N3   C5   N11   180.00   0.0  0
 96A  CONST_41  H18   N22  C14  O21     0.00   0.0  0
 96A  Var_01    S4    C2   S1   N3    -87.90  30.0  2
 96A  Var_02    C27   C23  C10  C13    89.30  30.0  1
 96A  Var_03    H11   C25  C13  C8   -120.07  30.0  2
 96A  Var_04    C2    S1   N3   C5     65.92  30.0  3
 96A  Var_05    O26   C27  C23  C10  -178.05  30.0  2
 96A  Var_06    C23   C27  O26  C28  -179.05  30.0  1
 96A  Var_07    H5    C28  O26  C27   -60.49  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
 96A  plan-1  C8    0.020
 96A  plan-1  C10   0.020
 96A  plan-1  C13   0.020
 96A  plan-1  C2    0.020
 96A  plan-1  C25   0.020
 96A  plan-1  S1    0.020
 96A  plan-1  S4    0.020
 96A  plan-1  H2    0.020
 96A  plan-1  C23   0.020
 96A  plan-2  C6    0.020
 96A  plan-2  C7    0.020
 96A  plan-2  N12   0.020
 96A  plan-2  C15   0.020
 96A  plan-2  C16   0.020
 96A  plan-2  C19   0.020
 96A  plan-2  N11   0.020
 96A  plan-2  N9    0.020
 96A  plan-2  BR24  0.020
 96A  plan-2  H4    0.020
 96A  plan-2  H8    0.020
 96A  plan-3  N3    0.020
 96A  plan-3  C5    0.020
 96A  plan-3  C6    0.020
 96A  plan-3  N11   0.020
 96A  plan-3  O20   0.020
 96A  plan-3  S1    0.020
 96A  plan-3  H1    0.020
 96A  plan-3  H16   0.020
 96A  plan-4  C7    0.020
 96A  plan-4  N12   0.020
 96A  plan-4  C14   0.020
 96A  plan-4  N22   0.020
 96A  plan-4  O21   0.020
 96A  plan-4  H3    0.020
 96A  plan-4  H17   0.020
 96A  plan-4  H18   0.020

