# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 12:42:04 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 3-amino-6-(4-{[2-(dimethylamino)ethyl]sulfamoyl}phenyl)-N-(pyridin-3-yl)pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3
#
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
 7YG  7YG  3-amino-6-(4-{[2-(dimethylamino)ethyl]sulfamoyl}phenyl)-N-(pyridin-3-yl)pyrazine-2-carboxamide  ligand  54  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7YG
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
 7YG  C1    C  CH3   0  -0.529   4.4490   4.2512  -0.1702
 7YG  N2    N  NT    0  -0.410   4.5812   3.3873  -1.3256
 7YG  C3    C  CH3   0  -0.520   5.2344   4.0877  -2.4116
 7YG  C4    C  CH2   0  -0.272   5.2659   2.1487  -1.0201
 7YG  C5    C  CH2   0  -0.297   4.4178   1.2260  -0.1545
 7YG  N6    N  NC1   0  -0.726   5.1222  -0.0426   0.0068
 7YG  S7    S  S     0   1.373   4.6026  -1.1066   1.1493
 7YG  O8    O  OS    0  -0.655   5.4245  -2.2952   0.9944
 7YG  O9    O  OS    0  -0.654   4.5768  -0.3963   2.4169
 7YG  C10   C  CR6   0  -0.218   2.9331  -1.5281   0.7345
 7YG  C11   C  CR16  0  -0.214   2.6927  -2.5711  -0.1501
 7YG  C12   C  CR16  0  -0.310   1.3901  -2.8727  -0.5058
 7YG  C13   C  CR6   0   0.086   0.3183  -2.1423   0.0118
 7YG  C14   C  CR16  0  -0.281   0.5850  -1.0944   0.8944
 7YG  C15   C  CR16  0  -0.211   1.8828  -0.7868   1.2607
 7YG  C16   C  CR6   0   0.172  -1.0693  -2.4599  -0.3551
 7YG  C17   C  CR16  0  -0.090  -1.4781  -3.7275  -0.7872
 7YG  N18   N  N     0  -0.410  -2.7215  -4.0046  -1.0983
 7YG  C19   C  CR6   0   0.491  -3.6466  -3.0375  -1.0006
 7YG  C20   C  CR6   0   0.001  -3.2451  -1.7495  -0.5490
 7YG  N21   N  N     0  -0.424  -1.9856  -1.5125  -0.2454
 7YG  C22   C  C     0   0.565  -4.2004  -0.6160  -0.4046
 7YG  O23   O  O     0  -0.472  -5.3963  -0.7411  -0.6293
 7YG  N24   N  NH1   0  -0.752  -3.6109   0.5349  -0.0130
 7YG  C25   C  CR6   0   0.296  -4.1801   1.7859   0.1918
 7YG  C26   C  CR16  0  -0.211  -5.5392   2.0837   0.1114
 7YG  C27   C  CR16  0  -0.312  -5.9378   3.3910   0.3449
 7YG  C28   C  CR16  0  -0.084  -4.9907   4.3539   0.6490
 7YG  N29   N  N     0  -0.387  -3.6939   4.0744   0.7303
 7YG  C30   C  CR16  0  -0.146  -3.3066   2.8325   0.5082
 7YG  N31   N  NH2   0  -0.826  -4.8934  -3.3581  -1.3412
 7YG  H11C  H  HCH3  0   0.238   3.9077   5.1556  -0.4501
 7YG  H12C  H  HCH3  0   0.237   3.8788   3.7672   0.6222
 7YG  H13C  H  HCH3  0   0.195   5.4193   4.5579   0.2507
 7YG  H31C  H  HCH3  0   0.194   6.2627   4.4000  -2.1722
 7YG  H32C  H  HCH3  0   0.234   5.2759   3.4546  -3.2989
 7YG  H33C  H  HCH3  0   0.234   4.6689   4.9845  -2.6682
 7YG  H41C  H  HCH2  0   0.241   5.4733   1.6373  -1.9646
 7YG  H42C  H  HCH2  0   0.206   6.2398   2.3145  -0.5302
 7YG  H51C  H  HCH2  0   0.259   4.2640   1.6565   0.8343
 7YG  H52C  H  HCH2  0   0.242   3.4352   1.0920  -0.6192
 7YG  H6    H  HNC1  0   0.411   5.3192  -0.5122  -0.8718
 7YG  H11   H  HCR6  0   0.287   3.5056  -3.1510  -0.5658
 7YG  H15   H  HCR6  0   0.288   2.0605   0.0172   1.9617
 7YG  H12   H  HCR6  0   0.268   1.2225  -3.6781  -1.2083
 7YG  H14   H  HCR6  0   0.267  -0.2304  -0.5220   1.3144
 7YG  H17   H  HCR6  0   0.280  -0.7713  -4.5462  -0.8615
 7YG  H311  H  HNH2  0   0.403  -5.0957  -4.3006  -1.6280
 7YG  H312  H  HNH2  0   0.420  -5.6412  -2.6927  -1.2489
 7YG  H24   H  HNH1  0   0.420  -2.6089   0.4648   0.1185
 7YG  H26   H  HCR6  0   0.294  -6.2723   1.3293  -0.1226
 7YG  H30   H  HCR6  0   0.270  -2.2401   2.6362   0.5796
 7YG  H27   H  HCR6  0   0.275  -6.9850   3.6551   0.2908
 7YG  H28   H  HCR6  0   0.265  -5.2832   5.3807   0.8333

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
 7YG  C1   N2    single    1.449  0.020  1.449
 7YG  N2   C3    single    1.448  0.020  1.448
 7YG  N2   C4    single    1.448  0.020  1.448
 7YG  C4   C5    single    1.523  0.020  1.523
 7YG  C5   N6    single    1.460  0.020  1.460
 7YG  N6   S7    single    1.645  0.020  1.645
 7YG  S7   O8    double    1.453  0.020  1.453
 7YG  S7   O9    double    1.453  0.020  1.453
 7YG  S7   C10   single    1.771  0.020  1.771
 7YG  C10  C11   aromatic  1.389  0.020  1.389
 7YG  C10  C15   aromatic  1.389  0.020  1.389
 7YG  C11  C12   aromatic  1.384  0.020  1.384
 7YG  C12  C13   aromatic  1.396  0.020  1.396
 7YG  C13  C14   aromatic  1.396  0.020  1.396
 7YG  C13  C16   single    1.470  0.020  1.470
 7YG  C14  C15   aromatic  1.383  0.020  1.383
 7YG  C16  C17   aromatic  1.400  0.020  1.400
 7YG  C16  N21   aromatic  1.323  0.020  1.323
 7YG  C17  N18   aromatic  1.311  0.020  1.311
 7YG  N18  C19   aromatic  1.342  0.020  1.342
 7YG  C19  C20   aromatic  1.423  0.020  1.423
 7YG  C19  N31   single    1.332  0.020  1.332
 7YG  C20  N21   aromatic  1.317  0.020  1.317
 7YG  C20  C22   single    1.489  0.020  1.489
 7YG  C22  O23   double    1.223  0.020  1.223
 7YG  C22  N24   single    1.351  0.020  1.351
 7YG  N24  C25   single    1.390  0.020  1.390
 7YG  C25  C26   aromatic  1.394  0.020  1.394
 7YG  C25  C30   aromatic  1.399  0.020  1.399
 7YG  C26  C27   aromatic  1.387  0.020  1.387
 7YG  C27  C28   aromatic  1.384  0.020  1.384
 7YG  C28  N29   aromatic  1.329  0.020  1.329
 7YG  N29  C30   aromatic  1.320  0.020  1.320
 7YG  C1   H11C  single    0.970  0.020  1.090
 7YG  C1   H12C  single    0.970  0.020  1.090
 7YG  C1   H13C  single    0.970  0.020  1.090
 7YG  C3   H31C  single    0.970  0.020  1.090
 7YG  C3   H32C  single    0.970  0.020  1.090
 7YG  C3   H33C  single    0.970  0.020  1.090
 7YG  C4   H41C  single    0.970  0.020  1.090
 7YG  C4   H42C  single    0.970  0.020  1.090
 7YG  C5   H51C  single    0.970  0.020  1.090
 7YG  C5   H52C  single    0.970  0.020  1.090
 7YG  N6   H6    single    0.890  0.020  1.040
 7YG  C11  H11   single    0.930  0.020  1.080
 7YG  C15  H15   single    0.930  0.020  1.080
 7YG  C12  H12   single    0.930  0.020  1.080
 7YG  C14  H14   single    0.930  0.020  1.080
 7YG  C17  H17   single    0.930  0.020  1.080
 7YG  N31  H311  single    0.860  0.020  1.020
 7YG  N31  H312  single    0.860  0.020  1.020
 7YG  N24  H24   single    0.860  0.020  1.020
 7YG  C26  H26   single    0.930  0.020  1.080
 7YG  C30  H30   single    0.930  0.020  1.080
 7YG  C27  H27   single    0.930  0.020  1.080
 7YG  C28  H28   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
 7YG  H13C  C1   H12C  107.87  3.000
 7YG  H13C  C1   H11C  107.73  3.000
 7YG  H12C  C1   H11C  107.17  3.000
 7YG  H13C  C1   N2    112.99  3.000
 7YG  H12C  C1   N2    111.28  3.000
 7YG  H11C  C1   N2    109.58  3.000
 7YG  C4    N2   C3    111.02  3.000
 7YG  C4    N2   C1    112.65  3.000
 7YG  C3    N2   C1    110.54  3.000
 7YG  H33C  C3   H32C  107.79  3.000
 7YG  H33C  C3   H31C  107.58  3.000
 7YG  H32C  C3   H31C  107.82  3.000
 7YG  H33C  C3   N2    109.89  3.000
 7YG  H32C  C3   N2    110.28  3.000
 7YG  H31C  C3   N2    113.30  3.000
 7YG  H42C  C4   H41C  106.65  3.000
 7YG  H42C  C4   C5    109.29  3.000
 7YG  H41C  C4   C5    108.24  3.000
 7YG  H42C  C4   N2    112.51  3.000
 7YG  H41C  C4   N2    107.91  3.000
 7YG  C5    C4   N2    112.01  3.000
 7YG  H52C  C5   H51C  107.87  3.000
 7YG  H52C  C5   N6    111.93  3.000
 7YG  H51C  C5   N6    108.13  3.000
 7YG  H52C  C5   C4    109.43  3.000
 7YG  H51C  C5   C4    110.80  3.000
 7YG  N6    C5   C4    108.69  3.000
 7YG  H6    N6   S7    111.28  3.000
 7YG  H6    N6   C5    113.57  3.000
 7YG  S7    N6   C5    119.09  3.000
 7YG  C10   S7   O9    107.69  3.000
 7YG  C10   S7   O8    108.27  3.000
 7YG  O9    S7   O8    120.18  3.000
 7YG  C10   S7   N6    106.79  3.000
 7YG  O9    S7   N6    107.17  3.000
 7YG  O8    S7   N6    106.03  3.000
 7YG  C15   C10  C11   120.75  3.000
 7YG  C15   C10  S7    119.80  3.000
 7YG  C11   C10  S7    119.42  3.000
 7YG  H11   C11  C12   119.47  3.000
 7YG  H11   C11  C10   121.16  3.000
 7YG  C12   C11  C10   119.37  3.000
 7YG  H12   C12  C13   120.75  3.000
 7YG  H12   C12  C11   118.36  3.000
 7YG  C13   C12  C11   120.89  3.000
 7YG  C16   C13  C14   120.03  3.000
 7YG  C16   C13  C12   121.26  3.000
 7YG  C14   C13  C12   118.71  3.000
 7YG  H14   C14  C15   119.14  3.000
 7YG  H14   C14  C13   119.94  3.000
 7YG  C15   C14  C13   120.92  3.000
 7YG  H15   C15  C14   119.42  3.000
 7YG  H15   C15  C10   121.21  3.000
 7YG  C14   C15  C10   119.37  3.000
 7YG  N21   C16  C17   118.15  3.000
 7YG  N21   C16  C13   118.59  3.000
 7YG  C17   C16  C13   123.24  3.000
 7YG  H17   C17  N18   116.25  3.000
 7YG  H17   C17  C16   120.96  3.000
 7YG  N18   C17  C16   122.77  3.000
 7YG  C19   N18  C17   118.95  3.000
 7YG  N31   C19  C20   124.29  3.000
 7YG  N31   C19  N18   116.96  3.000
 7YG  C20   C19  N18   118.76  3.000
 7YG  C22   C20  N21   117.00  3.000
 7YG  C22   C20  C19   122.60  3.000
 7YG  N21   C20  C19   120.40  3.000
 7YG  C20   N21  C16   120.96  3.000
 7YG  N24   C22  O23   124.53  3.000
 7YG  N24   C22  C20   113.37  3.000
 7YG  O23   C22  C20   122.10  3.000
 7YG  H24   N24  C25   116.64  3.000
 7YG  H24   N24  C22   114.21  3.000
 7YG  C25   N24  C22   129.12  3.000
 7YG  C30   C25  C26   117.51  3.000
 7YG  C30   C25  N24   116.80  3.000
 7YG  C26   C25  N24   125.68  3.000
 7YG  H26   C26  C27   120.07  3.000
 7YG  H26   C26  C25   121.76  3.000
 7YG  C27   C26  C25   118.17  3.000
 7YG  H27   C27  C28   120.24  3.000
 7YG  H27   C27  C26   120.01  3.000
 7YG  C28   C27  C26   119.75  3.000
 7YG  H28   C28  N29   116.89  3.000
 7YG  H28   C28  C27   120.79  3.000
 7YG  N29   C28  C27   122.32  3.000
 7YG  C30   N29  C28   118.29  3.000
 7YG  H30   C30  N29   116.55  3.000
 7YG  H30   C30  C25   119.49  3.000
 7YG  N29   C30  C25   123.96  3.000
 7YG  H312  N31  H311  119.79  3.000
 7YG  H312  N31  C19   120.91  3.000
 7YG  H311  N31  C19   119.14  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
 7YG  CONST_01  C13   C12  C11  C10    0.00   0.0  0
 7YG  CONST_02  C13   C14  C15  C10    0.00   0.0  0
 7YG  CONST_03  C14   C15  C10  C11    0.00   0.0  0
 7YG  CONST_04  C14   C13  C12  C11    0.00   0.0  0
 7YG  CONST_05  C16   C13  C12  C11  180.00   0.0  0
 7YG  CONST_06  C15   C10  C11  C12    0.00   0.0  0
 7YG  CONST_07  C15   C14  C13  C12    0.00   0.0  0
 7YG  CONST_10  N18   C17  C16  C13  180.00   0.0  0
 7YG  CONST_11  C20   N21  C16  C13  180.00   0.0  0
 7YG  CONST_14  C16   C13  C14  C15  180.00   0.0  0
 7YG  CONST_15  C19   N18  C17  C16    0.00   0.0  0
 7YG  CONST_16  C19   C20  N21  C16    0.00   0.0  0
 7YG  CONST_17  C20   N21  C16  C17    0.00   0.0  0
 7YG  CONST_18  C20   C19  N18  C17    0.00   0.0  0
 7YG  CONST_19  N21   C16  C17  N18    0.00   0.0  0
 7YG  CONST_20  N21   C20  C19  N18    0.00   0.0  0
 7YG  CONST_21  C28   C27  C26  C25    0.00   0.0  0
 7YG  CONST_22  C28   N29  C30  C25    0.00   0.0  0
 7YG  CONST_23  N29   C30  C25  C26    0.00   0.0  0
 7YG  CONST_24  N29   C28  C27  C26    0.00   0.0  0
 7YG  CONST_25  C30   C25  C26  C27    0.00   0.0  0
 7YG  CONST_26  C30   N29  C28  C27    0.00   0.0  0
 7YG  CONST_27  C12   C11  C10  S7   180.00   0.0  0
 7YG  CONST_28  C14   C15  C10  S7   180.00   0.0  0
 7YG  CONST_29  C22   C20  N21  C16  180.00   0.0  0
 7YG  CONST_30  N31   C19  N18  C17  180.00   0.0  0
 7YG  CONST_31  C22   C20  C19  N18  180.00   0.0  0
 7YG  CONST_32  N31   C19  C20  N21  180.00   0.0  0
 7YG  CONST_33  C27   C26  C25  N24  180.00   0.0  0
 7YG  CONST_34  N29   C30  C25  N24  180.00   0.0  0
 7YG  CONST_35  H12   C12  C11  C10  180.00   0.0  0
 7YG  CONST_36  H14   C14  C15  C10  180.00   0.0  0
 7YG  CONST_37  H15   C15  C10  C11  180.00   0.0  0
 7YG  CONST_38  H11   C11  C12  C13  180.00   0.0  0
 7YG  CONST_39  H17   C17  C16  C13    0.00   0.0  0
 7YG  CONST_40  H27   C27  C26  C25  180.00   0.0  0
 7YG  CONST_41  H30   C30  C25  C26  180.00   0.0  0
 7YG  CONST_42  H28   C28  C27  C26  180.00   0.0  0
 7YG  CONST_43  H26   C26  C27  C28  180.00   0.0  0
 7YG  CONST_44  C25   N24  C22  C20  180.00   0.0  0
 7YG  CONST_45  C26   C25  N24  C22    0.00   0.0  0
 7YG  CONST_46  C30   C25  N24  C22  180.00   0.0  0
 7YG  CONST_47  H311  N31  C19  N18    0.00   0.0  0
 7YG  CONST_48  H312  N31  C19  N18  180.00   0.0  0
 7YG  CONST_49  H24   N24  C25  C26  180.00   0.0  0
 7YG  CONST_50  C25   N24  C22  O23    0.00   0.0  0
 7YG  Var_01    C11   C10  S7   N6    86.99  30.0  2
 7YG  Var_02    O23   C22  C20  C19    2.24  30.0  2
 7YG  Var_03    C10   S7   N6   C5    60.31  30.0  3
 7YG  Var_04    C5    C4   N2   C1    70.39  30.0  3
 7YG  Var_05    N6    C5   C4   N2   174.88  30.0  3
 7YG  Var_06    S7    N6   C5   C4   166.94  30.0  3
 7YG  Var_07    H31C  C3   N2   C1    62.57  30.0  3
 7YG  Var_08    H11C  C1   N2   C3    56.48  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
 7YG  plan-1  S7    0.020
 7YG  plan-1  C10   0.020
 7YG  plan-1  C11   0.020
 7YG  plan-1  C12   0.020
 7YG  plan-1  C13   0.020
 7YG  plan-1  C14   0.020
 7YG  plan-1  C15   0.020
 7YG  plan-1  C16   0.020
 7YG  plan-1  H11   0.020
 7YG  plan-1  H15   0.020
 7YG  plan-1  H12   0.020
 7YG  plan-1  H14   0.020
 7YG  plan-2  C13   0.020
 7YG  plan-2  C16   0.020
 7YG  plan-2  C17   0.020
 7YG  plan-2  N18   0.020
 7YG  plan-2  C19   0.020
 7YG  plan-2  C20   0.020
 7YG  plan-2  N21   0.020
 7YG  plan-2  C22   0.020
 7YG  plan-2  N31   0.020
 7YG  plan-2  H17   0.020
 7YG  plan-3  N24   0.020
 7YG  plan-3  C25   0.020
 7YG  plan-3  C26   0.020
 7YG  plan-3  C27   0.020
 7YG  plan-3  C28   0.020
 7YG  plan-3  N29   0.020
 7YG  plan-3  C30   0.020
 7YG  plan-3  H26   0.020
 7YG  plan-3  H30   0.020
 7YG  plan-3  H27   0.020
 7YG  plan-3  H28   0.020
 7YG  plan-4  C20   0.020
 7YG  plan-4  C22   0.020
 7YG  plan-4  O23   0.020
 7YG  plan-4  N24   0.020
 7YG  plan-4  C25   0.020
 7YG  plan-4  H24   0.020
 7YG  plan-5  C19   0.020
 7YG  plan-5  N31   0.020
 7YG  plan-5  H311  0.020
 7YG  plan-5  H312  0.020

