# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 12:06:27 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)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
 67Q  67Q  5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide  ligand  49  30  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_67Q
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
 67Q  C10  C  CR6   0   0.194   0.6338   1.9278   0.8420
 67Q  C11  C  CR6   0   0.235  -0.0609   0.8334   0.2950
 67Q  C13  C  CR6   0   0.070  -1.9906   2.0467   0.4225
 67Q  C14  C  CR16  0  -0.081  -1.3007   3.1156   0.9674
 67Q  C16  C  C     0   0.536  -3.4714   2.1362   0.1872
 67Q  C22  C  CR5   0   0.134  -6.6012  -2.7871   0.2310
 67Q  C24  C  CH2   0  -0.303  -7.0672  -1.0677  -1.1728
 67Q  C25  C  CH3   0  -0.715  -6.5719  -4.0810   0.9474
 67Q  C26  C  CH3   0  -0.759   0.6207  -0.4436  -0.0701
 67Q  C01  C  CR6   0   0.424   4.5123  -2.7797   0.1786
 67Q  C02  C  CR6   0   0.415   4.1312  -2.2068  -1.0284
 67Q  C03  C  CR16  0  -0.370   4.1053  -0.8411  -1.1780
 67Q  C04  C  CR6   0  -0.218   4.4660  -0.0536  -0.0895
 67Q  C05  C  CR16  0  -0.221   4.8554  -0.6115   1.1166
 67Q  C06  C  CR16  0  -0.398   4.8747  -1.9933   1.2497
 67Q  S07  S  S     0   1.391   4.4185   1.7057  -0.2756
 67Q  N08  N  NC1   0  -0.736   2.7877   1.9872  -0.2347
 67Q  C09  C  CH2   0  -0.374   2.1193   1.8919   1.0621
 67Q  N12  N  N     0  -0.408  -1.3645   0.9222   0.0975
 67Q  N15  N  N     0  -0.363   0.0087   3.0444   1.1710
 67Q  O17  O  O     0  -0.487  -4.0863   3.1538   0.4822
 67Q  N18  N  NH1   0  -0.636  -4.0085   1.0412  -0.3478
 67Q  C19  C  CH2   0  -0.274  -5.4168   0.8675  -0.6498
 67Q  C20  C  CR5   0  -0.400  -5.8029  -0.5675  -0.5391
 67Q  S21  S  S3    0   0.176  -5.6092  -1.3901   0.9403
 67Q  N23  N  N     0  -0.300  -7.2366  -2.4613  -0.7918
 67Q  O27  O  OS    0  -0.641   5.1021   2.2881   0.8695
 67Q  O28  O  OS    0  -0.647   4.8484   2.0655  -1.6162
 67Q  F30  F  F     0  -0.290   4.5234  -4.1047   0.2815
 67Q  H1   H  HCR6  0   0.281  -1.8002   4.0348   1.2432
 67Q  H3   H  HCH2  0   0.237  -7.9997  -0.5656  -0.8639
 67Q  H5   H  HCH3  0   0.269  -6.8791  -3.9460   1.9857
 67Q  H6   H  HCH3  0   0.275  -7.2411  -4.7930   0.4701
 67Q  H7   H  HCH3  0   0.275  -5.5601  -4.4868   0.9568
 67Q  H8   H  HCH3  0   0.257   1.1381  -0.8774   0.7873
 67Q  H9   H  HCH3  0   0.270  -0.1068  -1.1653  -0.4329
 67Q  H10  H  HCH3  0   0.267   1.3673  -0.2801  -0.8471
 67Q  H11  H  HCR6  0   0.326   3.8023  -0.4119  -2.1246
 67Q  H12  H  HCR6  0   0.304   5.1448   0.0061   1.9545
 67Q  H13  H  HCR6  0   0.312   5.1748  -2.4541   2.1808
 67Q  H14  H  HNC1  0   0.424   2.5672   2.8413  -0.7408
 67Q  H15  H  HCH2  0   0.289   2.3976   2.7024   1.7376
 67Q  H16  H  HCH2  0   0.280   2.4027   0.9469   1.5320
 67Q  H17  H  HNH1  0   0.398  -3.3889   0.2786  -0.5832
 67Q  H18  H  HCH2  0   0.233  -5.9823   1.5516  -0.0070
 67Q  H19  H  HCH2  0   0.244  -5.6215   1.1878  -1.6788
 67Q  H2   H  HSH1  0   0.147  -6.5839  -1.1576   1.9224
 67Q  H4   H  HCH2  0   0.254  -7.0226  -0.9793  -2.2619
 67Q  F29  F  F     0  -0.294   3.7922  -3.0028  -2.0407

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
 67Q  C10  C11  aromatic  1.407  0.020  1.407
 67Q  C10  C09  single    1.502  0.020  1.502
 67Q  C10  N15  aromatic  1.321  0.020  1.321
 67Q  C11  C26  single    1.493  0.020  1.493
 67Q  C11  N12  aromatic  1.321  0.020  1.321
 67Q  C13  C14  aromatic  1.384  0.020  1.384
 67Q  C13  C16  single    1.502  0.020  1.502
 67Q  C13  N12  aromatic  1.327  0.020  1.327
 67Q  C14  N15  aromatic  1.327  0.020  1.327
 67Q  C16  O17  double    1.225  0.020  1.225
 67Q  C16  N18  single    1.332  0.020  1.332
 67Q  C22  C25  single    1.479  0.020  1.479
 67Q  C22  S21  single    1.854  0.020  1.854
 67Q  C22  N23  double    1.247  0.020  1.247
 67Q  C24  C20  single    1.500  0.020  1.500
 67Q  C24  N23  single    1.455  0.020  1.455
 67Q  C01  C02  aromatic  1.389  0.020  1.389
 67Q  C01  C06  aromatic  1.377  0.020  1.377
 67Q  C01  F30  single    1.329  0.020  1.329
 67Q  C02  C03  aromatic  1.374  0.020  1.374
 67Q  C02  F29  single    1.332  0.020  1.332
 67Q  C03  C04  aromatic  1.391  0.020  1.391
 67Q  C04  C05  aromatic  1.385  0.020  1.385
 67Q  C04  S07  single    1.770  0.020  1.770
 67Q  C05  C06  aromatic  1.388  0.020  1.388
 67Q  S07  N08  single    1.655  0.020  1.655
 67Q  S07  O27  double    1.455  0.020  1.455
 67Q  S07  O28  double    1.453  0.020  1.453
 67Q  N08  C09  single    1.462  0.020  1.462
 67Q  N18  C19  single    1.451  0.020  1.451
 67Q  C19  C20  single    1.490  0.020  1.490
 67Q  C20  S21  double    1.704  0.020  1.704
 67Q  C14  H1   single    0.930  0.020  1.080
 67Q  C24  H3   single    0.970  0.020  1.090
 67Q  C25  H5   single    0.970  0.020  1.090
 67Q  C25  H6   single    0.970  0.020  1.090
 67Q  C25  H7   single    0.970  0.020  1.090
 67Q  C26  H8   single    0.970  0.020  1.090
 67Q  C26  H9   single    0.970  0.020  1.090
 67Q  C26  H10  single    0.970  0.020  1.090
 67Q  C03  H11  single    0.930  0.020  1.080
 67Q  C05  H12  single    0.930  0.020  1.080
 67Q  C06  H13  single    0.930  0.020  1.080
 67Q  N08  H14  single    0.890  0.020  1.040
 67Q  C09  H15  single    0.970  0.020  1.090
 67Q  C09  H16  single    0.970  0.020  1.090
 67Q  N18  H17  single    0.860  0.020  1.020
 67Q  C19  H18  single    0.970  0.020  1.090
 67Q  C19  H19  single    0.970  0.020  1.090
 67Q  S21  H2   single    1.200  0.020  1.300
 67Q  C24  H4   single    0.970  0.020  1.090

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
 67Q  N15  C10  C09  116.84  3.000
 67Q  N15  C10  C11  121.37  3.000
 67Q  C09  C10  C11  121.78  3.000
 67Q  N12  C11  C26  118.13  3.000
 67Q  N12  C11  C10  119.53  3.000
 67Q  C26  C11  C10  122.34  3.000
 67Q  N12  C13  C16  118.50  3.000
 67Q  N12  C13  C14  121.03  3.000
 67Q  C16  C13  C14  120.47  3.000
 67Q  H1   C14  N15  117.52  3.000
 67Q  H1   C14  C13  121.76  3.000
 67Q  N15  C14  C13  120.72  3.000
 67Q  N18  C16  O17  125.26  3.000
 67Q  N18  C16  C13  114.30  3.000
 67Q  O17  C16  C13  120.44  3.000
 67Q  N23  C22  S21  112.91  3.000
 67Q  N23  C22  C25  129.47  3.000
 67Q  S21  C22  C25  117.59  3.000
 67Q  H4   C24  H3   106.06  3.000
 67Q  H4   C24  N23  110.06  3.000
 67Q  H3   C24  N23  105.32  3.000
 67Q  H4   C24  C20  111.06  3.000
 67Q  H3   C24  C20  116.26  3.000
 67Q  N23  C24  C20  107.87  3.000
 67Q  H7   C25  H6   109.34  3.000
 67Q  H7   C25  H5   107.40  3.000
 67Q  H6   C25  H5   108.99  3.000
 67Q  H7   C25  C22  110.37  3.000
 67Q  H6   C25  C22  110.36  3.000
 67Q  H5   C25  C22  110.31  3.000
 67Q  H10  C26  H9   108.66  3.000
 67Q  H10  C26  H8   107.16  3.000
 67Q  H9   C26  H8   108.39  3.000
 67Q  H10  C26  C11  111.03  3.000
 67Q  H9   C26  C11  110.11  3.000
 67Q  H8   C26  C11  111.37  3.000
 67Q  F30  C01  C06  120.45  3.000
 67Q  F30  C01  C02  118.72  3.000
 67Q  C06  C01  C02  120.82  3.000
 67Q  F29  C02  C03  120.43  3.000
 67Q  F29  C02  C01  118.94  3.000
 67Q  C03  C02  C01  120.63  3.000
 67Q  H11  C03  C04  122.16  3.000
 67Q  H11  C03  C02  119.63  3.000
 67Q  C04  C03  C02  118.20  3.000
 67Q  S07  C04  C05  119.98  3.000
 67Q  S07  C04  C03  118.26  3.000
 67Q  C05  C04  C03  121.76  3.000
 67Q  H12  C05  C06  119.40  3.000
 67Q  H12  C05  C04  121.37  3.000
 67Q  C06  C05  C04  119.24  3.000
 67Q  H13  C06  C05  120.70  3.000
 67Q  H13  C06  C01  119.96  3.000
 67Q  C05  C06  C01  119.34  3.000
 67Q  O28  S07  O27  119.21  3.000
 67Q  O28  S07  N08  105.79  3.000
 67Q  O27  S07  N08  112.04  3.000
 67Q  O28  S07  C04  109.59  3.000
 67Q  O27  S07  C04  107.60  3.000
 67Q  N08  S07  C04  101.12  3.000
 67Q  H14  N08  C09  113.39  3.000
 67Q  H14  N08  S07  110.12  3.000
 67Q  C09  N08  S07  117.47  3.000
 67Q  H16  C09  H15  108.06  3.000
 67Q  H16  C09  N08  108.61  3.000
 67Q  H15  C09  N08  112.58  3.000
 67Q  H16  C09  C10  109.89  3.000
 67Q  H15  C09  C10  108.98  3.000
 67Q  N08  C09  C10  108.70  3.000
 67Q  C13  N12  C11  119.05  3.000
 67Q  C14  N15  C10  118.29  3.000
 67Q  H17  N18  C19  117.16  3.000
 67Q  H17  N18  C16  117.83  3.000
 67Q  C19  N18  C16  125.00  3.000
 67Q  H19  C19  H18  105.76  3.000
 67Q  H19  C19  C20  107.61  3.000
 67Q  H18  C19  C20  115.08  3.000
 67Q  H19  C19  N18  109.96  3.000
 67Q  H18  C19  N18  107.70  3.000
 67Q  C20  C19  N18  110.57  3.000
 67Q  S21  C20  C19  120.00  3.000
 67Q  S21  C20  C24  107.56  3.000
 67Q  C19  C20  C24  120.53  3.000
 67Q  H2   S21  C20  116.67  3.000
 67Q  H2   S21  C22   91.20  3.000
 67Q  C20  S21  C22   88.32  3.000
 67Q  C24  N23  C22  113.93  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
 67Q  CONST_01  C13  N12  C11  C10     0.00   0.0  0
 67Q  CONST_02  C13  C14  N15  C10     0.00   0.0  0
 67Q  CONST_03  C14  N15  C10  C11     0.00   0.0  0
 67Q  CONST_04  C14  C13  N12  C11     0.00   0.0  0
 67Q  CONST_05  C04  C03  C02  C01     0.00   0.0  0
 67Q  CONST_06  C04  C05  C06  C01     0.00   0.0  0
 67Q  CONST_07  C05  C06  C01  C02     0.00   0.0  0
 67Q  CONST_08  C05  C04  C03  C02     0.00   0.0  0
 67Q  CONST_09  C06  C01  C02  C03     0.00   0.0  0
 67Q  CONST_10  C06  C05  C04  C03     0.00   0.0  0
 67Q  CONST_11  N15  C10  C11  N12     0.00   0.0  0
 67Q  CONST_12  N15  C14  C13  N12     0.00   0.0  0
 67Q  CONST_13  C16  C13  N12  C11   180.00   0.0  0
 67Q  CONST_14  C26  C11  N12  C13   180.00   0.0  0
 67Q  CONST_15  C09  C10  N15  C14   180.00   0.0  0
 67Q  CONST_16  N15  C14  C13  C16   180.00   0.0  0
 67Q  CONST_17  N15  C10  C11  C26   180.00   0.0  0
 67Q  CONST_18  S07  C04  C03  C02   180.00   0.0  0
 67Q  CONST_19  F30  C01  C02  C03   180.00   0.0  0
 67Q  CONST_20  F29  C02  C03  C04   180.00   0.0  0
 67Q  CONST_21  F30  C01  C06  C05   180.00   0.0  0
 67Q  CONST_22  F29  C02  C01  C06   180.00   0.0  0
 67Q  CONST_23  S07  C04  C05  C06   180.00   0.0  0
 67Q  CONST_24  N12  C11  C10  C09   180.00   0.0  0
 67Q  CONST_25  H1   C14  N15  C10   180.00   0.0  0
 67Q  CONST_26  H11  C03  C02  C01   180.00   0.0  0
 67Q  CONST_27  H12  C05  C06  C01   180.00   0.0  0
 67Q  CONST_28  H13  C06  C01  C02   180.00   0.0  0
 67Q  CONST_29  C19  N18  C16  C13   180.00   0.0  0
 67Q  CONST_30  H17  N18  C16  C13     0.00   0.0  0
 67Q  CONST_31  C19  N18  C16  O17     0.00   0.0  0
 67Q  Var_01    C24  C20  S21  C22    26.24  30.0  1
 67Q  Var_02    C20  C24  N23  C22    20.81  30.0  1
 67Q  Var_03    S21  C22  N23  C24    -0.88  30.0  1
 67Q  Var_04    N23  C22  S21  C20   -16.10  30.0  1
 67Q  Var_05    N23  C24  C20  S21   -32.02  30.0  1
 67Q  Var_06    N08  C09  C10  C11    72.87  30.0  2
 67Q  Var_07    O17  C16  C13  C14    -0.42  30.0  2
 67Q  Var_08    N18  C19  C20  C24  -162.13  30.0  2
 67Q  Var_09    N08  S07  C04  C03    74.49  30.0  2
 67Q  Var_10    H8   C26  C11  C10    57.29  30.0  2
 67Q  Var_11    H5   C25  C22  S21    55.79  30.0  3
 67Q  Var_12    S07  N08  C09  C10  -169.65  30.0  1
 67Q  Var_13    C20  C19  N18  C16  -150.10  30.0  3
 67Q  Var_14    C09  N08  S07  C04    74.35  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
 67Q  plan-1  C10  0.020
 67Q  plan-1  C11  0.020
 67Q  plan-1  C13  0.020
 67Q  plan-1  C14  0.020
 67Q  plan-1  C16  0.020
 67Q  plan-1  C26  0.020
 67Q  plan-1  C09  0.020
 67Q  plan-1  N12  0.020
 67Q  plan-1  N15  0.020
 67Q  plan-1  H1   0.020
 67Q  plan-2  C01  0.020
 67Q  plan-2  C02  0.020
 67Q  plan-2  C03  0.020
 67Q  plan-2  C04  0.020
 67Q  plan-2  C05  0.020
 67Q  plan-2  C06  0.020
 67Q  plan-2  S07  0.020
 67Q  plan-2  F30  0.020
 67Q  plan-2  H11  0.020
 67Q  plan-2  H12  0.020
 67Q  plan-2  H13  0.020
 67Q  plan-2  F29  0.020
 67Q  plan-3  C13  0.020
 67Q  plan-3  C16  0.020
 67Q  plan-3  O17  0.020
 67Q  plan-3  N18  0.020
 67Q  plan-3  C19  0.020
 67Q  plan-3  H17  0.020

