# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:47:58 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: ~{N}-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-~{N}-(pyridin-3-ylmethyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C
#
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
 7MA  7MA  ~{N}-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-~{N}-(pyridin-3-ylmethyl)ethanamide  ligand  58  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7MA
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
 7MA  C10  C  CR16  0  -0.181  -4.4992   0.6860   1.0465
 7MA  C13  C  CH2   0  -0.448  -0.3845  -1.0001  -0.6398
 7MA  C15  C  CR6   0   0.166   1.1082   0.9823  -0.4128
 7MA  C20  C  CR16  0  -0.120   1.9253   1.3748  -1.4758
 7MA  C22  C  CH3   0  -0.418   1.2101   5.8726  -0.1656
 7MA  C26  C  CR6   0  -0.243   3.3869  -1.1461   0.2438
 7MA  C28  C  CR16  0  -0.261   5.6587  -0.3802   0.4178
 7MA  C31  C  CR6   0   0.164   3.6648  -1.8374  -0.9444
 7MA  C30  C  CR16  0  -0.301   4.9739  -1.7733  -1.4154
 7MA  C29  C  CR16  0  -0.221   5.9607  -1.0594  -0.7511
 7MA  C27  C  CR16  0  -0.227   4.3669  -0.4253   0.9163
 7MA  S23  S  S     0   1.367   1.7606  -1.1550   0.9664
 7MA  O24  O  OS    0  -0.651   1.2497  -2.5154   1.0534
 7MA  O25  O  OS    0  -0.634   1.8384  -0.3618   2.1814
 7MA  N14  N  N     0  -0.696   0.8474  -0.3937  -0.1874
 7MA  C16  C  CR16  0  -0.037   0.5721   1.9729   0.3900
 7MA  N17  N  N     0  -0.467   0.7961   3.2684   0.1905
 7MA  C19  C  CR16  0  -0.400   2.1651   2.7108  -1.6909
 7MA  C18  C  CR6   0   0.546   1.5679   3.6277  -0.8151
 7MA  O21  O  O2    0  -0.468   1.8098   4.9176  -1.0318
 7MA  C11  C  C     0   0.585  -1.4689  -1.0309   0.4365
 7MA  O12  O  O     0  -0.489  -1.2672  -0.5249   1.5296
 7MA  N03  N  NT    0  -0.442  -2.6277  -1.6312   0.1049
 7MA  C02  C  CH2   0  -0.343  -2.8792  -2.2640  -1.1820
 7MA  C01  C  CH3   0  -0.651  -2.6062  -3.7603  -1.1672
 7MA  C04  C  CH2   0  -0.429  -3.7046  -1.7166   1.0797
 7MA  C05  C  CR6   0   0.051  -4.7578  -0.6676   0.8478
 7MA  C09  C  CR16  0  -0.317  -5.5027   1.6065   0.7999
 7MA  C08  C  CR16  0  -0.069  -6.7364   1.1432   0.3609
 7MA  N07  N  N     0  -0.401  -7.0001  -0.1422   0.1668
 7MA  C06  C  CR16  0  -0.106  -6.0281  -1.0164   0.4063
 7MA  H1   H  HCR6  0   0.270  -3.5281   1.0149   1.3946
 7MA  H2   H  HCH2  0   0.313  -0.7228  -0.4116  -1.4944
 7MA  H3   H  HCH2  0   0.292  -0.1946  -2.0044  -1.0218
 7MA  H4   H  HCR6  0   0.281   2.3669   0.6301  -2.1260
 7MA  H5   H  HCH3  0   0.232   1.5177   5.7302   0.8707
 7MA  H6   H  HCH3  0   0.248   1.5534   6.8435  -0.5126
 7MA  H7   H  HCH3  0   0.232   0.1214   5.8350  -0.2167
 7MA  H8   H  HCR6  0   0.270   6.4179   0.1845   0.9414
 7MA  H9   H  HCH3  0   0.260   1.8911  -1.9467  -2.1613
 7MA  H10  H  HCH3  0   0.264   3.1341  -3.1168  -2.5668
 7MA  H11  H  HCH3  0   0.262   2.1371  -3.3553  -1.1366
 7MA  H12  H  HCR6  0   0.265   5.2209  -2.2949  -2.3318
 7MA  H13  H  HCR6  0   0.270   6.9656  -1.0348  -1.1518
 7MA  H14  H  HCR6  0   0.283   4.1270   0.1073   1.8252
 7MA  H15  H  HCR6  0   0.278  -0.0649   1.7120   1.2255
 7MA  H16  H  HCR6  0   0.280   2.7900   3.0494  -2.5060
 7MA  H17  H  HCH2  0   0.266  -3.9228  -2.0772  -1.4449
 7MA  H18  H  HCH2  0   0.271  -2.2952  -1.7768  -1.9607
 7MA  H19  H  HCH3  0   0.236  -3.2263  -4.2708  -0.4299
 7MA  H20  H  HCH3  0   0.241  -2.8278  -4.1910  -2.1438
 7MA  H21  H  HCH3  0   0.228  -1.5631  -3.9738  -0.9326
 7MA  H22  H  HCH2  0   0.275  -4.1527  -2.7110   1.0170
 7MA  H23  H  HCH2  0   0.286  -3.2886  -1.6241   2.0815
 7MA  H24  H  HCR6  0   0.273  -5.3386   2.6655   0.9446
 7MA  H25  H  HCR6  0   0.266  -7.5407   1.8419   0.1583
 7MA  H26  H  HCR6  0   0.261  -6.2686  -2.0625   0.2396
 7MA  C32  C  CH3   0  -0.762   2.6497  -2.6065  -1.7371

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
 7MA  C28  C29  aromatic  1.385  0.020  1.385
 7MA  C28  C27  aromatic  1.385  0.020  1.385
 7MA  C29  C30  aromatic  1.387  0.020  1.387
 7MA  C27  C26  aromatic  1.390  0.020  1.390
 7MA  C30  C31  aromatic  1.393  0.020  1.393
 7MA  C26  C31  aromatic  1.402  0.020  1.402
 7MA  C26  S23  single    1.780  0.020  1.780
 7MA  O24  S23  double    1.456  0.020  1.456
 7MA  C31  C32  single    1.500  0.020  1.500
 7MA  S23  N14  single    1.657  0.020  1.657
 7MA  S23  O25  double    1.453  0.020  1.453
 7MA  C13  N14  single    1.446  0.020  1.446
 7MA  C13  C11  single    1.528  0.020  1.528
 7MA  C20  C19  aromatic  1.374  0.020  1.374
 7MA  C20  C15  aromatic  1.397  0.020  1.397
 7MA  N14  C15  single    1.419  0.020  1.419
 7MA  C19  C18  aromatic  1.402  0.020  1.402
 7MA  C15  C16  aromatic  1.383  0.020  1.383
 7MA  C11  O12  double    1.221  0.020  1.221
 7MA  C11  N03  single    1.346  0.020  1.346
 7MA  C01  C02  single    1.521  0.020  1.521
 7MA  N03  C02  single    1.456  0.020  1.456
 7MA  N03  C04  single    1.455  0.020  1.455
 7MA  C18  N17  aromatic  1.317  0.020  1.317
 7MA  C18  O21  single    1.330  0.020  1.330
 7MA  C16  N17  aromatic  1.330  0.020  1.330
 7MA  C04  C05  single    1.504  0.020  1.504
 7MA  O21  C22  single    1.422  0.020  1.422
 7MA  C05  C06  aromatic  1.389  0.020  1.389
 7MA  C05  C10  aromatic  1.392  0.020  1.392
 7MA  C06  N07  aromatic  1.329  0.020  1.329
 7MA  C10  C09  aromatic  1.384  0.020  1.384
 7MA  N07  C08  aromatic  1.327  0.020  1.327
 7MA  C09  C08  aromatic  1.389  0.020  1.389
 7MA  C10  H1   single    0.930  0.020  1.080
 7MA  C13  H2   single    0.970  0.020  1.090
 7MA  C13  H3   single    0.970  0.020  1.090
 7MA  C20  H4   single    0.930  0.020  1.080
 7MA  C22  H5   single    0.970  0.020  1.090
 7MA  C22  H6   single    0.970  0.020  1.090
 7MA  C22  H7   single    0.970  0.020  1.090
 7MA  C28  H8   single    0.930  0.020  1.080
 7MA  C32  H9   single    0.970  0.020  1.090
 7MA  C32  H10  single    0.970  0.020  1.090
 7MA  C32  H11  single    0.970  0.020  1.090
 7MA  C30  H12  single    0.930  0.020  1.080
 7MA  C29  H13  single    0.930  0.020  1.080
 7MA  C27  H14  single    0.930  0.020  1.080
 7MA  C16  H15  single    0.930  0.020  1.080
 7MA  C19  H16  single    0.930  0.020  1.080
 7MA  C02  H17  single    0.970  0.020  1.090
 7MA  C02  H18  single    0.970  0.020  1.090
 7MA  C01  H19  single    0.970  0.020  1.090
 7MA  C01  H20  single    0.970  0.020  1.090
 7MA  C01  H21  single    0.970  0.020  1.090
 7MA  C04  H22  single    0.970  0.020  1.090
 7MA  C04  H23  single    0.970  0.020  1.090
 7MA  C09  H24  single    0.930  0.020  1.080
 7MA  C08  H25  single    0.930  0.020  1.080
 7MA  C06  H26  single    0.930  0.020  1.080

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
 7MA  H1   C10  C09  120.37  3.000
 7MA  H1   C10  C05  120.51  3.000
 7MA  C09  C10  C05  119.11  3.000
 7MA  H3   C13  H2   106.03  3.000
 7MA  H3   C13  C11  110.57  3.000
 7MA  H2   C13  C11  110.02  3.000
 7MA  H3   C13  N14  110.33  3.000
 7MA  H2   C13  N14  106.44  3.000
 7MA  C11  C13  N14  113.12  3.000
 7MA  C16  C15  N14  122.09  3.000
 7MA  C16  C15  C20  117.85  3.000
 7MA  N14  C15  C20  120.06  3.000
 7MA  H4   C20  C19  120.23  3.000
 7MA  H4   C20  C15  120.15  3.000
 7MA  C19  C20  C15  119.62  3.000
 7MA  H7   C22  H6   109.35  3.000
 7MA  H7   C22  H5   108.76  3.000
 7MA  H6   C22  H5   109.33  3.000
 7MA  H7   C22  O21  111.68  3.000
 7MA  H6   C22  O21  105.80  3.000
 7MA  H5   C22  O21  111.86  3.000
 7MA  S23  C26  C27  116.77  3.000
 7MA  S23  C26  C31  121.51  3.000
 7MA  C27  C26  C31  121.73  3.000
 7MA  H8   C28  C27  119.83  3.000
 7MA  H8   C28  C29  120.77  3.000
 7MA  C27  C28  C29  119.40  3.000
 7MA  C30  C31  C32  118.74  3.000
 7MA  C32  C31  C26  124.50  3.000
 7MA  C30  C31  C26  116.75  3.000
 7MA  H12  C30  C29  119.39  3.000
 7MA  H12  C30  C31  118.58  3.000
 7MA  C29  C30  C31  122.03  3.000
 7MA  H13  C29  C30  119.66  3.000
 7MA  H13  C29  C28  120.25  3.000
 7MA  C30  C29  C28  120.09  3.000
 7MA  H14  C27  C28  119.59  3.000
 7MA  H14  C27  C26  120.41  3.000
 7MA  C28  C27  C26  120.01  3.000
 7MA  N14  S23  O25  111.16  3.000
 7MA  O25  S23  O24  118.62  3.000
 7MA  N14  S23  O24  106.11  3.000
 7MA  O25  S23  C26  106.73  3.000
 7MA  N14  S23  C26  102.63  3.000
 7MA  O24  S23  C26  110.47  3.000
 7MA  S23  N14  C15  117.07  3.000
 7MA  C15  N14  C13  120.92  3.000
 7MA  S23  N14  C13  119.66  3.000
 7MA  H15  C16  N17  116.72  3.000
 7MA  H15  C16  C15  120.23  3.000
 7MA  N17  C16  C15  123.05  3.000
 7MA  C18  N17  C16  118.61  3.000
 7MA  H16  C19  C18  120.82  3.000
 7MA  H16  C19  C20  121.55  3.000
 7MA  C18  C19  C20  117.63  3.000
 7MA  O21  C18  C19  117.07  3.000
 7MA  O21  C18  N17  119.69  3.000
 7MA  C19  C18  N17  123.24  3.000
 7MA  C18  O21  C22  118.38  3.000
 7MA  N03  C11  O12  123.18  3.000
 7MA  N03  C11  C13  116.50  3.000
 7MA  O12  C11  C13  120.32  3.000
 7MA  C04  N03  C02  116.02  3.000
 7MA  C04  N03  C11  119.87  3.000
 7MA  C02  N03  C11  124.06  3.000
 7MA  H18  C02  H17  105.30  3.000
 7MA  H18  C02  C01  110.55  3.000
 7MA  H17  C02  C01  110.00  3.000
 7MA  H18  C02  N03  110.18  3.000
 7MA  H17  C02  N03  107.67  3.000
 7MA  C01  C02  N03  112.83  3.000
 7MA  H21  C01  H20  108.05  3.000
 7MA  H21  C01  H19  107.87  3.000
 7MA  H20  C01  H19  107.78  3.000
 7MA  H21  C01  C02  111.49  3.000
 7MA  H20  C01  C02  110.09  3.000
 7MA  H19  C01  C02  111.41  3.000
 7MA  H23  C04  H22  106.68  3.000
 7MA  H23  C04  C05  110.50  3.000
 7MA  H22  C04  C05  109.80  3.000
 7MA  H23  C04  N03  109.18  3.000
 7MA  H22  C04  N03  108.57  3.000
 7MA  C05  C04  N03  111.95  3.000
 7MA  C06  C05  C04  120.93  3.000
 7MA  C06  C05  C10  117.34  3.000
 7MA  C04  C05  C10  121.73  3.000
 7MA  H24  C09  C08  120.25  3.000
 7MA  H24  C09  C10  121.16  3.000
 7MA  C08  C09  C10  118.59  3.000
 7MA  H25  C08  N07  116.71  3.000
 7MA  H25  C08  C09  120.19  3.000
 7MA  N07  C08  C09  123.09  3.000
 7MA  C06  N07  C08  117.75  3.000
 7MA  H26  C06  N07  116.35  3.000
 7MA  H26  C06  C05  119.54  3.000
 7MA  N07  C06  C05  124.11  3.000
 7MA  H11  C32  H10  107.92  3.000
 7MA  H11  C32  H9   107.65  3.000
 7MA  H10  C32  H9   107.26  3.000
 7MA  H11  C32  C31  112.33  3.000
 7MA  H10  C32  C31  110.02  3.000
 7MA  H9   C32  C31  111.46  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
 7MA  CONST_01  N07  C06  C05  C10    0.00   0.0  0
 7MA  CONST_02  N07  C08  C09  C10    0.00   0.0  0
 7MA  CONST_03  C18  C19  C20  C15    0.00   0.0  0
 7MA  CONST_04  C18  N17  C16  C15    0.00   0.0  0
 7MA  CONST_05  N17  C18  C19  C20    0.00   0.0  0
 7MA  CONST_06  N17  C16  C15  C20    0.00   0.0  0
 7MA  CONST_07  C29  C28  C27  C26    0.00   0.0  0
 7MA  CONST_08  C29  C30  C31  C26    0.00   0.0  0
 7MA  CONST_09  C31  C30  C29  C28    0.00   0.0  0
 7MA  CONST_10  C31  C26  C27  C28    0.00   0.0  0
 7MA  CONST_11  C27  C28  C29  C30    0.00   0.0  0
 7MA  CONST_12  C27  C26  C31  C30    0.00   0.0  0
 7MA  CONST_13  C19  C20  C15  C16    0.00   0.0  0
 7MA  CONST_14  C19  C18  N17  C16    0.00   0.0  0
 7MA  CONST_15  C08  N07  C06  C05    0.00   0.0  0
 7MA  CONST_16  C08  C09  C10  C05    0.00   0.0  0
 7MA  CONST_17  C06  C05  C10  C09    0.00   0.0  0
 7MA  CONST_18  C06  N07  C08  C09    0.00   0.0  0
 7MA  CONST_19  O21  C18  C19  C20  180.00   0.0  0
 7MA  CONST_20  S23  C26  C27  C28  180.00   0.0  0
 7MA  CONST_21  C29  C30  C31  C32  180.00   0.0  0
 7MA  CONST_22  C27  C26  C31  C32  180.00   0.0  0
 7MA  CONST_23  S23  C26  C31  C30  180.00   0.0  0
 7MA  CONST_24  C19  C20  C15  N14  180.00   0.0  0
 7MA  CONST_25  N17  C16  C15  N14  180.00   0.0  0
 7MA  CONST_26  O21  C18  N17  C16  180.00   0.0  0
 7MA  CONST_27  N07  C06  C05  C04  180.00   0.0  0
 7MA  CONST_28  C09  C10  C05  C04  180.00   0.0  0
 7MA  CONST_29  H26  C06  C05  C10  180.00   0.0  0
 7MA  CONST_30  H25  C08  C09  C10  180.00   0.0  0
 7MA  CONST_31  H16  C19  C20  C15  180.00   0.0  0
 7MA  CONST_32  H15  C16  C15  C20  180.00   0.0  0
 7MA  CONST_33  H8   C28  C27  C26  180.00   0.0  0
 7MA  CONST_34  H12  C30  C31  C26  180.00   0.0  0
 7MA  CONST_35  H13  C29  C30  C31  180.00   0.0  0
 7MA  CONST_36  H14  C27  C26  C31  180.00   0.0  0
 7MA  CONST_37  H4   C20  C15  C16  180.00   0.0  0
 7MA  CONST_38  H24  C09  C10  C05  180.00   0.0  0
 7MA  CONST_39  H1   C10  C09  C08  180.00   0.0  0
 7MA  CONST_44  C02  N03  C11  C13    0.00   0.0  0
 7MA  CONST_45  C04  N03  C11  C13  180.00   0.0  0
 7MA  CONST_46  C02  N03  C11  O12  180.00   0.0  0
 7MA  CONST_47  C04  N03  C11  O12    0.00   0.0  0
 7MA  Var_01    N03  C04  C05  C10  -68.00  30.0  3
 7MA  Var_02    C26  S23  N14  C15  -67.19  30.0  2
 7MA  Var_03    C19  C18  O21  C22  179.56  30.0  2
 7MA  Var_04    O24  S23  C26  C31   49.08  30.0  2
 7MA  Var_05    H9   C32  C31  C26   65.87  30.0  2
 7MA  Var_06    C11  C13  N14  C15  -94.37  30.0  2
 7MA  Var_07    C05  C04  N03  C11  100.27  30.0  3
 7MA  Var_08    H5   C22  O21  C18   60.09  30.0  3
 7MA  Var_09    O12  C11  C13  N14    2.88  30.0  3
 7MA  Var_10    C01  C02  N03  C11   94.84  30.0  3
 7MA  Var_11    H19  C01  C02  N03   59.33  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
 7MA  plan-1  C15  0.020
 7MA  plan-1  C20  0.020
 7MA  plan-1  N14  0.020
 7MA  plan-1  C16  0.020
 7MA  plan-1  N17  0.020
 7MA  plan-1  C19  0.020
 7MA  plan-1  C18  0.020
 7MA  plan-1  O21  0.020
 7MA  plan-1  H4   0.020
 7MA  plan-1  H15  0.020
 7MA  plan-1  H16  0.020
 7MA  plan-2  C26  0.020
 7MA  plan-2  C28  0.020
 7MA  plan-2  C31  0.020
 7MA  plan-2  C30  0.020
 7MA  plan-2  C29  0.020
 7MA  plan-2  C27  0.020
 7MA  plan-2  S23  0.020
 7MA  plan-2  H8   0.020
 7MA  plan-2  H12  0.020
 7MA  plan-2  H13  0.020
 7MA  plan-2  H14  0.020
 7MA  plan-2  C32  0.020
 7MA  plan-3  C10  0.020
 7MA  plan-3  C04  0.020
 7MA  plan-3  C05  0.020
 7MA  plan-3  C09  0.020
 7MA  plan-3  C08  0.020
 7MA  plan-3  N07  0.020
 7MA  plan-3  C06  0.020
 7MA  plan-3  H1   0.020
 7MA  plan-3  H24  0.020
 7MA  plan-3  H25  0.020
 7MA  plan-3  H26  0.020
 7MA  plan-4  C13  0.020
 7MA  plan-4  C11  0.020
 7MA  plan-4  O12  0.020
 7MA  plan-4  N03  0.020
 7MA  plan-4  C02  0.020
 7MA  plan-4  C04  0.020
 7MA  plan-5  C13  0.020
 7MA  plan-5  C15  0.020
 7MA  plan-5  S23  0.020
 7MA  plan-5  N14  0.020

