# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:48:59 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4ccccn4
#
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
 GAX  GAX  1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea  ligand  50  30  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GAX
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
 GAX  N6    N  N     0  -0.475  -3.5522   2.9474   1.1531
 GAX  C2    C  CR6   0   0.389   1.0414  -1.7290   0.4290
 GAX  N2    N  NH1   0  -0.736   4.0365  -0.2117  -0.9307
 GAX  N3    N  N     0  -0.427   5.8967   0.8933  -1.7764
 GAX  C4    C  CR6   0  -0.185  -1.2122  -2.5592   0.4157
 GAX  N4    N  N     0  -0.562  -3.5026  -1.6152  -0.7952
 GAX  C5    C  CR16  0  -0.257  -1.2640  -2.5415   1.8016
 GAX  C6    C  CR16  0  -0.241  -0.1402  -2.1131   2.4913
 GAX  O1    O  OS    0  -0.649  -2.2292  -3.4987  -1.8013
 GAX  O2    O  OS    0  -0.649  -3.4939  -3.8245   0.3495
 GAX  O3    O  O     0  -0.483   3.0753   0.2081   1.0702
 GAX  C7    C  C     0   0.759   3.0784  -0.4174   0.0266
 GAX  C8    C  CR5   0   0.301   5.0380   0.7197  -0.8238
 GAX  C10   C  CR15  0  -0.021   6.7943   1.8689  -1.4400
 GAX  C9    C  CR15  0  -0.517   6.6178   2.4386  -0.2263
 GAX  S2    S  S2    0   0.222   5.2558   1.7326   0.5635
 GAX  C3    C  CR16  0  -0.331  -0.0783  -2.1650  -0.2752
 GAX  C1    C  CR16  0  -0.278   1.0070  -1.7127   1.8242
 GAX  S1    S  S     0   1.382  -2.6642  -2.9956  -0.5086
 GAX  C14   C  CH2   0  -0.334  -4.2330  -0.9552   0.2826
 GAX  C13   C  CH2   0  -0.296  -3.4855   0.2450   0.8350
 GAX  N5    N  NT    0  -0.509  -3.1127   1.1573  -0.2328
 GAX  C12   C  CH2   0  -0.300  -2.3452   0.5276  -1.2871
 GAX  C11   C  CH2   0  -0.326  -3.0793  -0.6864  -1.8359
 GAX  C15   C  CR6   0   0.545  -2.9575   2.4953   0.0494
 GAX  C19   C  CR16  0  -0.415  -2.2334   3.3677  -0.7876
 GAX  C18   C  CR16  0  -0.147  -2.1781   4.7066  -0.4613
 GAX  C17   C  CR16  0  -0.365  -2.8185   5.1746   0.6812
 GAX  C16   C  CR16  0  -0.061  -3.4837   4.2385   1.4497
 GAX  H2    H  HNH1  0   0.429   4.0382  -0.7455  -1.7890
 GAX  H10   H  HCR5  0   0.271   7.5749   2.1313  -2.1397
 GAX  H9    H  HCR5  0   0.301   7.1947   3.2204   0.2408
 GAX  H1    H  HNH1  0   0.424   2.1854  -1.7157  -1.2641
 GAX  H3    H  HCR6  0   0.303  -0.0541  -2.1876  -1.3579
 GAX  H5    H  HCR6  0   0.287  -2.1474  -2.8588   2.3378
 GAX  H6    H  HCR6  0   0.278  -0.1504  -2.1030   3.5726
 GAX  H1A   H  HCR6  0   0.286   1.8692  -1.4088   2.3960
 GAX  H141  H  HCH2  0   0.269  -5.1915  -0.6321  -0.1318
 GAX  H142  H  HCH2  0   0.281  -4.4515  -1.6593   1.0827
 GAX  H131  H  HCH2  0   0.280  -4.1296   0.7605   1.5410
 GAX  H132  H  HCH2  0   0.229  -2.5932  -0.0846   1.3843
 GAX  H121  H  HCH2  0   0.273  -2.2164   1.2075  -2.1259
 GAX  H122  H  HCH2  0   0.235  -1.3442   0.2487  -0.9329
 GAX  H111  H  HCH2  0   0.285  -2.4578  -1.1922  -2.5713
 GAX  H112  H  HCH2  0   0.269  -3.9839  -0.3542  -2.3518
 GAX  H19   H  HCR6  0   0.269  -1.7170   3.0225  -1.6701
 GAX  H18   H  HCR6  0   0.268  -1.6248   5.3842  -1.0990
 GAX  H17   H  HCR6  0   0.259  -2.7935   6.2162   0.9672
 GAX  H16   H  HCR6  0   0.256  -3.9910   4.5405   2.3602
 GAX  N1    N  NH1   0  -0.786   2.1671  -1.3711  -0.3156

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
 GAX  C18  C17   aromatic  1.391  0.020  1.391
 GAX  C18  C19   aromatic  1.379  0.020  1.379
 GAX  C17  C16   aromatic  1.382  0.020  1.382
 GAX  C10  C9    aromatic  1.352  0.020  1.352
 GAX  C10  N3    aromatic  1.368  0.020  1.368
 GAX  C19  C15   aromatic  1.409  0.020  1.409
 GAX  C9   S2    aromatic  1.725  0.020  1.725
 GAX  C16  N6    aromatic  1.327  0.020  1.327
 GAX  N3   C8    aromatic  1.294  0.020  1.294
 GAX  S2   C8    aromatic  1.731  0.020  1.731
 GAX  C15  N6    aromatic  1.333  0.020  1.333
 GAX  C15  N5    single    1.376  0.020  1.376
 GAX  C8   N2    single    1.372  0.020  1.372
 GAX  N2   C7    single    1.370  0.020  1.370
 GAX  C13  N5    single    1.453  0.020  1.453
 GAX  C13  C14   single    1.518  0.020  1.518
 GAX  N5   C12   single    1.448  0.020  1.448
 GAX  O3   C7    double    1.217  0.020  1.217
 GAX  C7   N1    single    1.363  0.020  1.363
 GAX  C14  N4    single    1.460  0.020  1.460
 GAX  C12  C11   single    1.521  0.020  1.521
 GAX  N1   C2    single    1.396  0.020  1.396
 GAX  C2   C3    aromatic  1.393  0.020  1.393
 GAX  C2   C1    aromatic  1.396  0.020  1.396
 GAX  N4   C11   single    1.458  0.020  1.458
 GAX  N4   S1    single    1.640  0.020  1.640
 GAX  C3   C4    aromatic  1.385  0.020  1.385
 GAX  C1   C6    aromatic  1.386  0.020  1.386
 GAX  C4   S1    single    1.776  0.020  1.776
 GAX  C4   C5    aromatic  1.387  0.020  1.387
 GAX  C6   C5    aromatic  1.386  0.020  1.386
 GAX  S1   O2    double    1.453  0.020  1.453
 GAX  S1   O1    double    1.454  0.020  1.454
 GAX  N2   H2    single    0.860  0.020  1.020
 GAX  C10  H10   single    0.930  0.020  1.080
 GAX  C9   H9    single    0.930  0.020  1.080
 GAX  N1   H1    single    0.860  0.020  1.020
 GAX  C3   H3    single    0.930  0.020  1.080
 GAX  C5   H5    single    0.930  0.020  1.080
 GAX  C6   H6    single    0.930  0.020  1.080
 GAX  C1   H1A   single    0.930  0.020  1.080
 GAX  C14  H141  single    0.970  0.020  1.090
 GAX  C14  H142  single    0.970  0.020  1.090
 GAX  C13  H131  single    0.970  0.020  1.090
 GAX  C13  H132  single    0.970  0.020  1.090
 GAX  C12  H121  single    0.970  0.020  1.090
 GAX  C12  H122  single    0.970  0.020  1.090
 GAX  C11  H111  single    0.970  0.020  1.090
 GAX  C11  H112  single    0.970  0.020  1.090
 GAX  C19  H19   single    0.930  0.020  1.080
 GAX  C18  H18   single    0.930  0.020  1.080
 GAX  C17  H17   single    0.930  0.020  1.080
 GAX  C16  H16   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
 GAX  C16   N6   C15   119.49  3.000
 GAX  C1    C2   C3    119.29  3.000
 GAX  C1    C2   N1    123.36  3.000
 GAX  C3    C2   N1    117.30  3.000
 GAX  H2    N2   C8    115.06  3.000
 GAX  H2    N2   C7    121.01  3.000
 GAX  C8    N2   C7    123.92  3.000
 GAX  C10   N3   C8    110.49  3.000
 GAX  S1    C4   C3    118.67  3.000
 GAX  S1    C4   C5    119.52  3.000
 GAX  C3    C4   C5    121.69  3.000
 GAX  C11   N4   C14   112.60  3.000
 GAX  C11   N4   S1    120.83  3.000
 GAX  C14   N4   S1    120.49  3.000
 GAX  H5    C5   C6    120.42  3.000
 GAX  H5    C5   C4    121.49  3.000
 GAX  C6    C5   C4    118.08  3.000
 GAX  H6    C6   C1    119.10  3.000
 GAX  H6    C6   C5    119.52  3.000
 GAX  C1    C6   C5    121.38  3.000
 GAX  O3    C7   N2    121.60  3.000
 GAX  O3    C7   N1    124.99  3.000
 GAX  N2    C7   N1    113.41  3.000
 GAX  S2    C8   N3    115.33  3.000
 GAX  S2    C8   N2    123.46  3.000
 GAX  N3    C8   N2    121.20  3.000
 GAX  H10   C10  C9    124.97  3.000
 GAX  H10   C10  N3    119.21  3.000
 GAX  C9    C10  N3    115.82  3.000
 GAX  H9    C9   S2    121.39  3.000
 GAX  H9    C9   C10   128.65  3.000
 GAX  S2    C9   C10   109.97  3.000
 GAX  C9    S2   C8     88.39  3.000
 GAX  H3    C3   C4    120.73  3.000
 GAX  H3    C3   C2    119.60  3.000
 GAX  C4    C3   C2    119.67  3.000
 GAX  H1A   C1   C6    119.20  3.000
 GAX  H1A   C1   C2    120.91  3.000
 GAX  C6    C1   C2    119.88  3.000
 GAX  O2    S1   O1    119.90  3.000
 GAX  O1    S1   N4    106.79  3.000
 GAX  O2    S1   N4    106.94  3.000
 GAX  O1    S1   C4    107.65  3.000
 GAX  O2    S1   C4    107.44  3.000
 GAX  N4    S1   C4    107.58  3.000
 GAX  H142  C14  H141  107.10  3.000
 GAX  H142  C14  C13   110.06  3.000
 GAX  H141  C14  C13   109.64  3.000
 GAX  H142  C14  N4    110.54  3.000
 GAX  H141  C14  N4    107.01  3.000
 GAX  C13   C14  N4    112.32  3.000
 GAX  H132  C13  H131  107.41  3.000
 GAX  H132  C13  N5    110.33  3.000
 GAX  H131  C13  N5    109.38  3.000
 GAX  H132  C13  C14   110.17  3.000
 GAX  H131  C13  C14   108.65  3.000
 GAX  N5    C13  C14   110.81  3.000
 GAX  C15   N5   C12   120.81  3.000
 GAX  C12   N5   C13   113.46  3.000
 GAX  C15   N5   C13   119.25  3.000
 GAX  H122  C12  H121  107.44  3.000
 GAX  H122  C12  C11   110.71  3.000
 GAX  H121  C12  C11   106.13  3.000
 GAX  H122  C12  N5    111.03  3.000
 GAX  H121  C12  N5    110.65  3.000
 GAX  C11   C12  N5    110.73  3.000
 GAX  H112  C11  H111  107.17  3.000
 GAX  H112  C11  C12   109.09  3.000
 GAX  H111  C11  C12   109.83  3.000
 GAX  H112  C11  N4    106.88  3.000
 GAX  H111  C11  N4    110.63  3.000
 GAX  C12   C11  N4    113.02  3.000
 GAX  C19   C15  N5    122.55  3.000
 GAX  N5    C15  N6    116.70  3.000
 GAX  C19   C15  N6    120.74  3.000
 GAX  H19   C19  C18   119.00  3.000
 GAX  H19   C19  C15   122.25  3.000
 GAX  C18   C19  C15   118.76  3.000
 GAX  H18   C18  C17   120.57  3.000
 GAX  H18   C18  C19   119.26  3.000
 GAX  C17   C18  C19   120.16  3.000
 GAX  H17   C17  C16   121.13  3.000
 GAX  H17   C17  C18   122.08  3.000
 GAX  C16   C17  C18   116.78  3.000
 GAX  H16   C16  C17   120.21  3.000
 GAX  H16   C16  N6    115.75  3.000
 GAX  C17   C16  N6    124.05  3.000
 GAX  H1    N1   C7    117.57  3.000
 GAX  H1    N1   C2    115.35  3.000
 GAX  C7    N1   C2    125.77  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
 GAX  CONST_01  C18  C17  C16  N6     0.00   0.0  0
 GAX  CONST_02  C18  C19  C15  N6     0.00   0.0  0
 GAX  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 GAX  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 GAX  CONST_05  S2   C9   C10  N3     0.00   0.0  0
 GAX  CONST_06  C9   S2   C8   N3     0.00   0.0  0
 GAX  CONST_07  C1   C2   C3   C4     0.00   0.0  0
 GAX  CONST_08  C1   C6   C5   C4     0.00   0.0  0
 GAX  CONST_09  C3   C2   C1   C6     0.00   0.0  0
 GAX  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 GAX  CONST_11  C9   C10  N3   C8     0.00   0.0  0
 GAX  CONST_12  C10  C9   S2   C8     0.00   0.0  0
 GAX  CONST_13  S2   C8   N3   C10    0.00   0.0  0
 GAX  CONST_14  C17  C18  C19  C15    0.00   0.0  0
 GAX  CONST_15  C17  C16  N6   C15    0.00   0.0  0
 GAX  CONST_16  C16  C17  C18  C19    0.00   0.0  0
 GAX  CONST_17  C16  N6   C15  C19    0.00   0.0  0
 GAX  CONST_18  C18  C19  C15  N5   180.00   0.0  0
 GAX  CONST_19  C16  N6   C15  N5   180.00   0.0  0
 GAX  CONST_20  C4   C3   C2   N1   180.00   0.0  0
 GAX  CONST_21  C6   C1   C2   N1   180.00   0.0  0
 GAX  CONST_22  S1   C4   C3   C2   180.00   0.0  0
 GAX  CONST_23  C10  N3   C8   N2   180.00   0.0  0
 GAX  CONST_24  C9   S2   C8   N2   180.00   0.0  0
 GAX  CONST_25  S1   C4   C5   C6   180.00   0.0  0
 GAX  CONST_26  H17  C17  C16  N6   180.00   0.0  0
 GAX  CONST_27  H19  C19  C15  N6   180.00   0.0  0
 GAX  CONST_28  H6   C6   C1   C2   180.00   0.0  0
 GAX  CONST_29  H9   C9   C10  N3   180.00   0.0  0
 GAX  CONST_30  H3   C3   C4   C5   180.00   0.0  0
 GAX  CONST_31  H1A  C1   C6   C5   180.00   0.0  0
 GAX  CONST_32  H10  C10  N3   C8   180.00   0.0  0
 GAX  CONST_33  H5   C5   C4   C3   180.00   0.0  0
 GAX  CONST_34  H18  C18  C19  C15  180.00   0.0  0
 GAX  CONST_35  H16  C16  N6   C15  180.00   0.0  0
 GAX  CONST_36  C7   N2   C8   N3   180.00   0.0  0
 GAX  CONST_37  S2   C8   N2   C7     0.00   0.0  0
 GAX  CONST_40  H2   N2   C8   N3     0.00   0.0  0
 GAX  CONST_42  O3   C7   N1   C2     0.00   0.0  0
 GAX  CONST_43  C8   N2   C7   O3     0.00   0.0  0
 GAX  CONST_44  C8   N2   C7   N1   180.00   0.0  0
 GAX  CONST_45  N2   C7   N1   C2   180.00   0.0  0
 GAX  Var_01    C13  N5   C15  N6   -20.60  30.0  2
 GAX  Var_02    N5   C13  C14  N4    52.87  30.0  1
 GAX  Var_03    N5   C12  C11  N4   -51.57  30.0  1
 GAX  Var_04    C15  N5   C13  C14  152.77  30.0  1
 GAX  Var_05    C12  C11  N4   C14   50.88  30.0  1
 GAX  Var_06    C11  C12  N5   C13   54.30  30.0  1
 GAX  Var_07    C11  N4   C14  C13  -51.40  30.0  1
 GAX  Var_08    C14  N4   S1   C4   -73.05  30.0  1
 GAX  Var_09    C3   C4   S1   N4   -86.36  30.0  2

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
 GAX  plan-1  N2   0.020
 GAX  plan-1  N3   0.020
 GAX  plan-1  C8   0.020
 GAX  plan-1  C10  0.020
 GAX  plan-1  C9   0.020
 GAX  plan-1  S2   0.020
 GAX  plan-1  H10  0.020
 GAX  plan-1  H9   0.020
 GAX  plan-2  C2   0.020
 GAX  plan-2  C4   0.020
 GAX  plan-2  C5   0.020
 GAX  plan-2  C6   0.020
 GAX  plan-2  C3   0.020
 GAX  plan-2  C1   0.020
 GAX  plan-2  S1   0.020
 GAX  plan-2  H3   0.020
 GAX  plan-2  H5   0.020
 GAX  plan-2  H6   0.020
 GAX  plan-2  H1A  0.020
 GAX  plan-2  N1   0.020
 GAX  plan-3  N6   0.020
 GAX  plan-3  N5   0.020
 GAX  plan-3  C15  0.020
 GAX  plan-3  C19  0.020
 GAX  plan-3  C18  0.020
 GAX  plan-3  C17  0.020
 GAX  plan-3  C16  0.020
 GAX  plan-3  H19  0.020
 GAX  plan-3  H18  0.020
 GAX  plan-3  H17  0.020
 GAX  plan-3  H16  0.020
 GAX  plan-4  C2   0.020
 GAX  plan-4  N2   0.020
 GAX  plan-4  O3   0.020
 GAX  plan-4  C7   0.020
 GAX  plan-4  C8   0.020
 GAX  plan-4  H2   0.020
 GAX  plan-4  H1   0.020
 GAX  plan-4  N1   0.020

