# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:48:18 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-{[4-bromo-6-(morpholin-4-yl)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(n2)N3CCOCC3
#
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
 95Y  95Y  N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide  ligand  53  30  .  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_95Y
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
 95Y  C5    C   CR6   0   0.569   2.7683   1.1091   0.5495
 95Y  C7    C   C     0   0.773   0.0324  -2.0461   0.6951
 95Y  C8    C   CR6   0   0.533   2.3063  -1.1344   0.4661
 95Y  C9    C   CR15  0  -0.163  -3.7547  -2.1646  -1.4972
 95Y  C10   C   CR5   0  -0.231  -4.1514   0.0683  -1.0623
 95Y  C2    C   CR5   0  -0.456  -3.1123  -2.0137  -0.3007
 95Y  C15   C   CR16  0  -0.431   3.6468  -1.5088   0.5234
 95Y  C14   C   CR16  0  -0.417   4.1556   0.8576   0.5805
 95Y  C12   C   CR5   0   0.167  -4.3573  -0.9642  -1.9442
 95Y  C18   C   CR6   0   0.010   4.5530  -0.4624   0.5669
 95Y  C23   C   CH2   0  -0.323   0.8464   2.5861   0.2910
 95Y  C24   C   CH2   0  -0.321   3.0773   3.5457   0.4375
 95Y  C25   C   CH3   0  -0.741  -5.1250  -0.8388  -3.2235
 95Y  C27   C   CH2   0  -0.183   2.4484   4.7394   1.1346
 95Y  C28   C   CH2   0  -0.192   0.3319   3.8208   1.0031
 95Y  C29   C   CH2   0  -0.110  -5.9937   1.6153  -0.4294
 95Y  C30   C   CH3   0  -0.398  -7.6464   3.1771   0.1051
 95Y  N11   N   NH1   0  -0.764   1.3515  -2.1423   0.3543
 95Y  N13   N   NT    0  -0.516   2.2490   2.3678   0.6126
 95Y  N3    N   NC1   0  -0.835  -0.6944  -3.1492   0.2668
 95Y  N6    N   N     0  -0.486   1.8893   0.1116   0.4631
 95Y  O19   O   O     0  -0.444  -0.4873  -1.1433   1.3058
 95Y  O20   O   O2    0  -0.481   1.1200   4.9557   0.7240
 95Y  O26   O   O2    0  -0.483  -6.4344   2.9395  -0.5655
 95Y  S1    S   S     0   1.394  -2.3308  -3.2951   0.5738
 95Y  S4    S   S2    0   0.330  -3.2267  -0.4123   0.2989
 95Y  BR22  BR  BR    0  -0.021   6.3941  -0.8605   0.6157
 95Y  H1    H   HCR5  0   0.291  -3.8098  -3.0996  -2.0372
 95Y  H2    H   HCR6  0   0.293   3.9502  -2.5462   0.5293
 95Y  H3    H   HCR6  0   0.292   4.8860   1.6502   0.6073
 95Y  H4    H   HCH2  0   0.270  -3.9422   2.1753  -0.7595
 95Y  H5    H   HCH2  0   0.268  -4.8023   1.7166  -2.2196
 95Y  H6    H   HCH2  0   0.278   0.2618   1.7230   0.6002
 95Y  H7    H   HCH2  0   0.231   0.7204   2.7002  -0.7938
 95Y  H8    H   HCH2  0   0.238   3.2227   3.7605  -0.6291
 95Y  H9    H   HCH2  0   0.265   4.0612   3.3978   0.8783
 95Y  H10   H   HCH3  0   0.255  -4.6049  -0.2030  -3.9417
 95Y  H11   H   HCH3  0   0.258  -5.2635  -1.8133  -3.6887
 95Y  H12   H   HCH3  0   0.250  -6.1132  -0.4071  -3.0618
 95Y  H13   H   HCH2  0   0.209   2.4950   4.5856   2.2218
 95Y  H14   H   HCH2  0   0.246   3.0201   5.6374   0.8968
 95Y  H15   H   HCH2  0   0.243  -0.6846   4.0343   0.6696
 95Y  H16   H   HCH2  0   0.208   0.3002   3.6328   2.0856
 95Y  H17   H   HCH2  0   0.206  -6.7291   0.9089  -0.8414
 95Y  H18   H   HCH2  0   0.204  -5.8606   1.3513   0.6296
 95Y  H19   H   HCH3  0   0.206  -8.4638   2.5631  -0.2912
 95Y  H20   H   HCH3  0   0.206  -7.5665   2.9771   1.1802
 95Y  H21   H   HCH3  0   0.235  -7.9064   4.2260  -0.0318
 95Y  H22   H   HNH1  0   0.428   1.6975  -3.0487   0.0778
 95Y  H23   H   HNC1  0   0.444  -0.3423  -3.7472  -0.4725
 95Y  C21   C   CH2   0  -0.546  -4.6672   1.4660  -1.1654
 95Y  O16   O   OS    0  -0.626  -2.5435  -3.0872   1.9881
 95Y  O17   O   OS    0  -0.637  -2.6898  -4.5500  -0.0557

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
 95Y  O20  C27   single    1.407  0.020  1.407
 95Y  O20  C28   single    1.410  0.020  1.410
 95Y  C27  C24   single    1.519  0.020  1.519
 95Y  C28  C23   single    1.515  0.020  1.515
 95Y  C24  N13   single    1.451  0.020  1.451
 95Y  C23  N13   single    1.455  0.020  1.455
 95Y  N13  C5    single    1.363  0.020  1.363
 95Y  C5   N6    aromatic  1.332  0.020  1.332
 95Y  C5   C14   aromatic  1.410  0.020  1.410
 95Y  N6   C8    aromatic  1.314  0.020  1.314
 95Y  C14  C18   aromatic  1.379  0.020  1.379
 95Y  C8   N11   single    1.393  0.020  1.393
 95Y  C8   C15   aromatic  1.393  0.020  1.393
 95Y  N11  C7    single    1.366  0.020  1.366
 95Y  C29  C21   single    1.524  0.020  1.524
 95Y  C29  O26   single    1.402  0.020  1.402
 95Y  S4   C10   aromatic  1.714  0.020  1.714
 95Y  S4   C2    aromatic  1.714  0.020  1.714
 95Y  C18  C15   aromatic  1.385  0.020  1.385
 95Y  C18  BR22  single    1.884  0.020  1.884
 95Y  C21  C10   single    1.493  0.020  1.493
 95Y  N3   C7    single    1.389  0.020  1.389
 95Y  N3   S1    single    1.671  0.020  1.671
 95Y  C7   O19   double    1.207  0.020  1.207
 95Y  O16  S1    double    1.445  0.020  1.445
 95Y  C10  C12   aromatic  1.373  0.020  1.373
 95Y  O26  C30   single    1.405  0.020  1.405
 95Y  C2   S1    single    1.737  0.020  1.737
 95Y  C2   C9    aromatic  1.366  0.020  1.366
 95Y  S1   O17   double    1.449  0.020  1.449
 95Y  C12  C9    aromatic  1.416  0.020  1.416
 95Y  C12  C25   single    1.497  0.020  1.497
 95Y  C9   H1    single    0.930  0.020  1.080
 95Y  C15  H2    single    0.930  0.020  1.080
 95Y  C14  H3    single    0.930  0.020  1.080
 95Y  C21  H4    single    0.970  0.020  1.090
 95Y  C21  H5    single    0.970  0.020  1.090
 95Y  C23  H6    single    0.970  0.020  1.090
 95Y  C23  H7    single    0.970  0.020  1.090
 95Y  C24  H8    single    0.970  0.020  1.090
 95Y  C24  H9    single    0.970  0.020  1.090
 95Y  C25  H10   single    0.970  0.020  1.090
 95Y  C25  H11   single    0.970  0.020  1.090
 95Y  C25  H12   single    0.970  0.020  1.090
 95Y  C27  H13   single    0.970  0.020  1.090
 95Y  C27  H14   single    0.970  0.020  1.090
 95Y  C28  H15   single    0.970  0.020  1.090
 95Y  C28  H16   single    0.970  0.020  1.090
 95Y  C29  H17   single    0.970  0.020  1.090
 95Y  C29  H18   single    0.970  0.020  1.090
 95Y  C30  H19   single    0.970  0.020  1.090
 95Y  C30  H20   single    0.970  0.020  1.090
 95Y  C30  H21   single    0.970  0.020  1.090
 95Y  N11  H22   single    0.860  0.020  1.020
 95Y  N3   H23   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
 95Y  N6    C5   N13  116.29  3.000
 95Y  N6    C5   C14  121.12  3.000
 95Y  N13   C5   C14  122.58  3.000
 95Y  O19   C7   N3   121.64  3.000
 95Y  O19   C7   N11  126.48  3.000
 95Y  N3    C7   N11  111.87  3.000
 95Y  N6    C8   N11  117.94  3.000
 95Y  N11   C8   C15  117.94  3.000
 95Y  N6    C8   C15  124.08  3.000
 95Y  H1    C9   C12  123.64  3.000
 95Y  H1    C9   C2   123.84  3.000
 95Y  C12   C9   C2   112.52  3.000
 95Y  S4    C10  C21  120.23  3.000
 95Y  C21   C10  C12  127.41  3.000
 95Y  S4    C10  C12  112.34  3.000
 95Y  S4    C2   S1   122.90  3.000
 95Y  S1    C2   C9   124.81  3.000
 95Y  S4    C2   C9   112.22  3.000
 95Y  H2    C15  C18  122.77  3.000
 95Y  H2    C15  C8   121.89  3.000
 95Y  C18   C15  C8   115.34  3.000
 95Y  H3    C14  C18  120.59  3.000
 95Y  H3    C14  C5   122.40  3.000
 95Y  C18   C14  C5   117.01  3.000
 95Y  C25   C12  C10  124.23  3.000
 95Y  C25   C12  C9   124.00  3.000
 95Y  C10   C12  C9   111.77  3.000
 95Y  BR22  C18  C14  118.93  3.000
 95Y  BR22  C18  C15  118.72  3.000
 95Y  C14   C18  C15  122.35  3.000
 95Y  H7    C23  H6   107.57  3.000
 95Y  H7    C23  N13  110.15  3.000
 95Y  H6    C23  N13  109.65  3.000
 95Y  H7    C23  C28  109.91  3.000
 95Y  H6    C23  C28  109.30  3.000
 95Y  N13   C23  C28  110.21  3.000
 95Y  H9    C24  H8   107.48  3.000
 95Y  H9    C24  N13  110.92  3.000
 95Y  H8    C24  N13  110.60  3.000
 95Y  H9    C24  C27  107.17  3.000
 95Y  H8    C24  C27  110.31  3.000
 95Y  N13   C24  C27  110.27  3.000
 95Y  H12   C25  H11  107.60  3.000
 95Y  H12   C25  H10  107.39  3.000
 95Y  H11   C25  H10  107.52  3.000
 95Y  H12   C25  C12  111.78  3.000
 95Y  H11   C25  C12  110.81  3.000
 95Y  H10   C25  C12  111.52  3.000
 95Y  H14   C27  H13  107.97  3.000
 95Y  H14   C27  O20  107.74  3.000
 95Y  H13   C27  O20  110.50  3.000
 95Y  H14   C27  C24  109.27  3.000
 95Y  H13   C27  C24  109.06  3.000
 95Y  O20   C27  C24  112.20  3.000
 95Y  H16   C28  H15  107.92  3.000
 95Y  H16   C28  O20  110.41  3.000
 95Y  H15   C28  O20  107.63  3.000
 95Y  H16   C28  C23  109.46  3.000
 95Y  H15   C28  C23  109.40  3.000
 95Y  O20   C28  C23  111.91  3.000
 95Y  H18   C29  H17  106.71  3.000
 95Y  H18   C29  O26  111.00  3.000
 95Y  H17   C29  O26  111.10  3.000
 95Y  H18   C29  C21  109.65  3.000
 95Y  H17   C29  C21  109.76  3.000
 95Y  O26   C29  C21  108.61  3.000
 95Y  H21   C30  H20  108.44  3.000
 95Y  H21   C30  H19  108.42  3.000
 95Y  H20   C30  H19  107.86  3.000
 95Y  H21   C30  O26  107.98  3.000
 95Y  H20   C30  O26  111.97  3.000
 95Y  H19   C30  O26  112.07  3.000
 95Y  H22   N11  C8   115.91  3.000
 95Y  H22   N11  C7   117.58  3.000
 95Y  C8    N11  C7   126.23  3.000
 95Y  C24   N13  C23  113.69  3.000
 95Y  C23   N13  C5   119.69  3.000
 95Y  C24   N13  C5   121.78  3.000
 95Y  H23   N3   S1   114.99  3.000
 95Y  H23   N3   C7   120.77  3.000
 95Y  S1    N3   C7   121.67  3.000
 95Y  C8    N6   C5   120.03  3.000
 95Y  C28   O20  C27  110.26  3.000
 95Y  C30   O26  C29  112.60  3.000
 95Y  O17   S1   O16  120.88  3.000
 95Y  O17   S1   N3   103.79  3.000
 95Y  O16   S1   N3   108.14  3.000
 95Y  O17   S1   C2   107.98  3.000
 95Y  O16   S1   C2   108.68  3.000
 95Y  N3    S1   C2   106.48  3.000
 95Y  C2    S4   C10   91.15  3.000
 95Y  H5    C21  H4   106.97  3.000
 95Y  H5    C21  C29  109.63  3.000
 95Y  H4    C21  C29  109.54  3.000
 95Y  H5    C21  C10  108.92  3.000
 95Y  H4    C21  C10  110.66  3.000
 95Y  C29   C21  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
 95Y  CONST_01  C15   C8   N6   C5      0.00   0.0  0
 95Y  CONST_02  C15   C18  C14  C5      0.00   0.0  0
 95Y  CONST_03  C14   C5   N6   C8      0.00   0.0  0
 95Y  CONST_04  C14   C18  C15  C8      0.00   0.0  0
 95Y  CONST_05  C10   S4   C2   C9      0.00   0.0  0
 95Y  CONST_06  S4    C10  C12  C9      0.00   0.0  0
 95Y  CONST_07  C2    C9   C12  C10     0.00   0.0  0
 95Y  CONST_08  C12   C10  S4   C2      0.00   0.0  0
 95Y  CONST_09  S4    C2   C9   C12     0.00   0.0  0
 95Y  CONST_10  N6    C5   C14  C18     0.00   0.0  0
 95Y  CONST_11  N6    C8   C15  C18     0.00   0.0  0
 95Y  CONST_12  N13   C5   N6   C8    180.00   0.0  0
 95Y  CONST_13  N13   C5   C14  C18   180.00   0.0  0
 95Y  CONST_14  N11   C8   N6   C5    180.00   0.0  0
 95Y  CONST_15  BR22  C18  C14  C5    180.00   0.0  0
 95Y  CONST_16  BR22  C18  C15  C8    180.00   0.0  0
 95Y  CONST_17  C21   C10  C12  C9    180.00   0.0  0
 95Y  CONST_18  S1    C2   S4   C10   180.00   0.0  0
 95Y  CONST_19  C21   C10  S4   C2    180.00   0.0  0
 95Y  CONST_20  C25   C12  C9   C2    180.00   0.0  0
 95Y  CONST_21  S1    C2   C9   C12   180.00   0.0  0
 95Y  CONST_22  N11   C8   C15  C18   180.00   0.0  0
 95Y  CONST_23  S4    C10  C12  C25   180.00   0.0  0
 95Y  CONST_24  H1    C9   C12  C10   180.00   0.0  0
 95Y  CONST_25  H3    C14  C18  C15   180.00   0.0  0
 95Y  CONST_26  H2    C15  C18  C14   180.00   0.0  0
 95Y  CONST_30  O19   C7   N11  C8      0.00   0.0  0
 95Y  CONST_31  N3    C7   N11  C8    180.00   0.0  0
 95Y  CONST_32  S1    N3   C7   O19     0.00   0.0  0
 95Y  CONST_33  S1    N3   C7   N11   180.00   0.0  0
 95Y  Var_01    C27   C24  N13  C5   -154.95  30.0  1
 95Y  Var_02    C28   C23  N13  C5    153.95  30.0  1
 95Y  Var_03    C24   N13  C5   C14    13.04  30.0  1
 95Y  Var_04    O20   C27  C24  N13   -54.05  30.0  1
 95Y  Var_05    O20   C28  C23  N13    54.69  30.0  1
 95Y  Var_06    H15   C28  O20  C27   179.97  30.0  1
 95Y  Var_07    H13   C27  O20  C28   -62.48  30.0  1
 95Y  Var_08    N3    S1   C2   C9    100.77  30.0  2
 95Y  Var_09    C29   C21  C10  C12    92.72  30.0  2
 95Y  Var_10    H10   C25  C12  C9   -112.40  30.0  2
 95Y  Var_11    C2    S1   N3   C7     65.06  30.0  3
 95Y  Var_12    O26   C29  C21  C10  -179.63  30.0  1
 95Y  Var_13    H19   C30  O26  C29   -61.83  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
 95Y  plan-1  C9    0.020
 95Y  plan-1  C10   0.020
 95Y  plan-1  C2    0.020
 95Y  plan-1  C12   0.020
 95Y  plan-1  C25   0.020
 95Y  plan-1  S1    0.020
 95Y  plan-1  S4    0.020
 95Y  plan-1  H1    0.020
 95Y  plan-1  C21   0.020
 95Y  plan-2  C5    0.020
 95Y  plan-2  C8    0.020
 95Y  plan-2  C15   0.020
 95Y  plan-2  C14   0.020
 95Y  plan-2  C18   0.020
 95Y  plan-2  N11   0.020
 95Y  plan-2  N13   0.020
 95Y  plan-2  N6    0.020
 95Y  plan-2  BR22  0.020
 95Y  plan-2  H2    0.020
 95Y  plan-2  H3    0.020
 95Y  plan-3  C7    0.020
 95Y  plan-3  C8    0.020
 95Y  plan-3  N11   0.020
 95Y  plan-3  N3    0.020
 95Y  plan-3  O19   0.020
 95Y  plan-3  S1    0.020
 95Y  plan-3  H22   0.020
 95Y  plan-3  H23   0.020

