# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:41:14 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3
#
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
 AG5  AG5  N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide  ligand  47  28  .  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_AG5
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
 AG5  O14   O  O     0  -0.477   0.8898  -1.8387  -0.2149
 AG5  C1    C  C     0   0.575   0.8816  -0.6221  -0.0718
 AG5  N15   N  NH1   0  -0.679   2.0080   0.0859   0.0630
 AG5  C16   C  CH2   0  -0.231   3.3148  -0.5417   0.0394
 AG5  C17   C  CH2   0  -0.571   4.4072   0.5214   0.0806
 AG5  C18   C  CR6   0   0.125   5.7697  -0.1131   0.0587
 AG5  C24   C  CR16  0  -0.304   6.3985  -0.4059  -1.1493
 AG5  C25   C  CR16  0  -0.240   7.6388  -1.0294  -1.1729
 AG5  C26   C  CR16  0  -0.270   8.2689  -1.3735   0.0162
 AG5  C27   C  CR16  0  -0.240   7.6512  -1.0861   1.2265
 AG5  C28   C  CR16  0  -0.305   6.4111  -0.4617   1.2450
 AG5  C6    C  CR6   0  -0.081  -0.4174   0.1100  -0.0512
 AG5  C7    C  CR16  0  -0.142  -0.4921   1.4949  -0.0166
 AG5  C5    C  CR6   0   0.087  -1.6382  -0.5975  -0.0766
 AG5  N4    N  N     0  -0.388  -2.8121   0.0200  -0.0741
 AG5  C3    C  CR16  0  -0.010  -2.8678   1.3347  -0.0422
 AG5  C2    C  CR6   0  -0.298  -1.7245   2.1188  -0.0101
 AG5  S8    S  S     0   1.374  -1.8557   3.8774   0.0756
 AG5  O11   O  OS    0  -0.657  -3.0132   4.2244   0.8839
 AG5  O12   O  OS    0  -0.643  -0.5488   4.3856   0.4656
 AG5  N9    N  NC2   0  -0.884  -2.2626   4.2404  -1.4796
 AG5  S10   S  S2    0   0.127  -1.6896  -2.3616  -0.1049
 AG5  C13   C  CR6   0  -0.123  -3.4411  -2.6366  -0.0075
 AG5  C19   C  CR16  0  -0.226  -4.1718  -2.8408  -1.1716
 AG5  C20   C  CR16  0  -0.249  -5.5232  -3.1490  -1.0931
 AG5  C21   C  CR16  0  -0.252  -6.1411  -3.2570   0.1461
 AG5  C22   C  CR16  0  -0.249  -5.4064  -3.0602   1.3087
 AG5  C23   C  CR16  0  -0.222  -4.0552  -2.7531   1.2342
 AG5  HN15  H  HNH1  0   0.418   1.9795   1.0753   0.2385
 AG5  H16   H  HCH2  0   0.247   3.4241  -1.2218   0.8891
 AG5  H16A  H  HCH2  0   0.248   3.4168  -1.1420  -0.8676
 AG5  H17   H  HCH2  0   0.262   4.2908   1.1928  -0.7740
 AG5  H17A  H  HCH2  0   0.261   4.2924   1.1280   0.9832
 AG5  H24   H  HCR6  0   0.249   5.9158  -0.1395  -2.0825
 AG5  H25   H  HCR6  0   0.255   8.1143  -1.2440  -2.1213
 AG5  H26   H  HCR6  0   0.255   9.2362  -1.8592  -0.0002
 AG5  H27   H  HCR6  0   0.255   8.1362  -1.3451   2.1590
 AG5  H28   H  HCR6  0   0.249   5.9379  -0.2392   2.1943
 AG5  H7    H  HCR6  0   0.288   0.3986   2.1078   0.0010
 AG5  H3    H  HCR6  0   0.301  -3.8572   1.7779  -0.0458
 AG5  HN9   H  HNC2  0   0.419  -1.4824   4.1533  -2.1232
 AG5  HN9A  H  HNC2  0   0.424  -2.6729   5.1673  -1.5505
 AG5  H19   H  HCR6  0   0.268  -3.6880  -2.7568  -2.1363
 AG5  H20   H  HCR6  0   0.263  -6.0924  -3.3063  -1.9999
 AG5  H21   H  HCR6  0   0.263  -7.1944  -3.4981   0.2064
 AG5  H22   H  HCR6  0   0.262  -5.8846  -3.1504   2.2754
 AG5  H23   H  HCR6  0   0.268  -3.4807  -2.6026   2.1392

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
 AG5  O14  C1    double    1.225  0.020  1.225
 AG5  C1   N15   single    1.337  0.020  1.337
 AG5  C1   C6    single    1.491  0.020  1.491
 AG5  N15  C16   single    1.450  0.020  1.450
 AG5  C16  C17   single    1.525  0.020  1.525
 AG5  C17  C18   single    1.503  0.020  1.503
 AG5  C18  C24   aromatic  1.393  0.020  1.393
 AG5  C18  C28   aromatic  1.393  0.020  1.393
 AG5  C24  C25   aromatic  1.388  0.020  1.388
 AG5  C25  C26   aromatic  1.389  0.020  1.389
 AG5  C26  C27   aromatic  1.389  0.020  1.389
 AG5  C27  C28   aromatic  1.389  0.020  1.389
 AG5  C6   C7    aromatic  1.387  0.020  1.387
 AG5  C6   C5    aromatic  1.411  0.020  1.411
 AG5  C7   C2    aromatic  1.381  0.020  1.381
 AG5  C5   N4    aromatic  1.326  0.020  1.326
 AG5  C5   S10   single    1.765  0.020  1.765
 AG5  N4   C3    aromatic  1.316  0.020  1.316
 AG5  C3   C2    aromatic  1.387  0.020  1.387
 AG5  C2   S8    single    1.766  0.020  1.766
 AG5  S8   O11   double    1.454  0.020  1.454
 AG5  S8   O12   double    1.455  0.020  1.455
 AG5  S8   N9    single    1.648  0.020  1.648
 AG5  S10  C13   single    1.776  0.020  1.776
 AG5  C13  C19   aromatic  1.390  0.020  1.390
 AG5  C13  C23   aromatic  1.390  0.020  1.390
 AG5  C19  C20   aromatic  1.388  0.020  1.388
 AG5  C20  C21   aromatic  1.389  0.020  1.389
 AG5  C21  C22   aromatic  1.389  0.020  1.389
 AG5  C22  C23   aromatic  1.388  0.020  1.388
 AG5  N15  HN15  single    0.860  0.020  1.020
 AG5  C16  H16   single    0.970  0.020  1.090
 AG5  C16  H16A  single    0.970  0.020  1.090
 AG5  C17  H17   single    0.970  0.020  1.090
 AG5  C17  H17A  single    0.970  0.020  1.090
 AG5  C24  H24   single    0.930  0.020  1.080
 AG5  C25  H25   single    0.930  0.020  1.080
 AG5  C26  H26   single    0.930  0.020  1.080
 AG5  C27  H27   single    0.930  0.020  1.080
 AG5  C28  H28   single    0.930  0.020  1.080
 AG5  C7   H7    single    0.930  0.020  1.080
 AG5  C3   H3    single    0.930  0.020  1.080
 AG5  N9   HN9   single    0.890  0.020  1.040
 AG5  N9   HN9A  single    0.890  0.020  1.040
 AG5  C19  H19   single    0.930  0.020  1.080
 AG5  C20  H20   single    0.930  0.020  1.080
 AG5  C21  H21   single    0.930  0.020  1.080
 AG5  C22  H22   single    0.930  0.020  1.080
 AG5  C23  H23   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
 AG5  C6    C1   N15  118.19  3.000
 AG5  C6    C1   O14  119.67  3.000
 AG5  N15   C1   O14  122.14  3.000
 AG5  HN15  N15  C16  117.03  3.000
 AG5  HN15  N15  C1   120.98  3.000
 AG5  C16   N15  C1   121.90  3.000
 AG5  H16A  C16  H16  107.10  3.000
 AG5  H16A  C16  C17  109.79  3.000
 AG5  H16   C16  C17  109.93  3.000
 AG5  H16A  C16  N15  109.60  3.000
 AG5  H16   C16  N15  110.28  3.000
 AG5  C17   C16  N15  110.09  3.000
 AG5  H17A  C17  H17  107.06  3.000
 AG5  H17A  C17  C18  109.96  3.000
 AG5  H17   C17  C18  110.15  3.000
 AG5  H17A  C17  C16  109.50  3.000
 AG5  H17   C17  C16  109.32  3.000
 AG5  C18   C17  C16  110.77  3.000
 AG5  C28   C18  C24  118.56  3.000
 AG5  C28   C18  C17  120.71  3.000
 AG5  C24   C18  C17  120.70  3.000
 AG5  H24   C24  C25  119.58  3.000
 AG5  H24   C24  C18  119.60  3.000
 AG5  C25   C24  C18  120.82  3.000
 AG5  H25   C25  C26  120.11  3.000
 AG5  H25   C25  C24  119.76  3.000
 AG5  C26   C25  C24  120.13  3.000
 AG5  H26   C26  C27  120.23  3.000
 AG5  H26   C26  C25  120.23  3.000
 AG5  C27   C26  C25  119.54  3.000
 AG5  H27   C27  C28  119.75  3.000
 AG5  H27   C27  C26  120.13  3.000
 AG5  C28   C27  C26  120.12  3.000
 AG5  H28   C28  C27  119.60  3.000
 AG5  H28   C28  C18  119.57  3.000
 AG5  C27   C28  C18  120.83  3.000
 AG5  C5    C6   C7   117.03  3.000
 AG5  C5    C6   C1   120.47  3.000
 AG5  C7    C6   C1   122.50  3.000
 AG5  H7    C7   C2   118.60  3.000
 AG5  H7    C7   C6   121.46  3.000
 AG5  C2    C7   C6   119.94  3.000
 AG5  S10   C5   N4   116.07  3.000
 AG5  S10   C5   C6   121.78  3.000
 AG5  N4    C5   C6   122.15  3.000
 AG5  C3    N4   C5   120.16  3.000
 AG5  H3    C3   C2   121.42  3.000
 AG5  H3    C3   N4   116.54  3.000
 AG5  C2    C3   N4   122.04  3.000
 AG5  S8    C2   C3   120.20  3.000
 AG5  S8    C2   C7   121.10  3.000
 AG5  C3    C2   C7   118.69  3.000
 AG5  N9    S8   O12  113.43  3.000
 AG5  N9    S8   O11  106.00  3.000
 AG5  O12   S8   O11  118.85  3.000
 AG5  N9    S8   C2   101.07  3.000
 AG5  O12   S8   C2   107.10  3.000
 AG5  O11   S8   C2   108.90  3.000
 AG5  HN9A  N9   HN9  110.14  3.000
 AG5  HN9A  N9   S8   111.50  3.000
 AG5  HN9   N9   S8   112.93  3.000
 AG5  C13   S10  C5   100.53  3.000
 AG5  C23   C13  C19  120.24  3.000
 AG5  C23   C13  S10  119.85  3.000
 AG5  C19   C13  S10  119.70  3.000
 AG5  H19   C19  C20  120.18  3.000
 AG5  H19   C19  C13  120.01  3.000
 AG5  C20   C19  C13  119.81  3.000
 AG5  H20   C20  C21  120.15  3.000
 AG5  H20   C20  C19  119.79  3.000
 AG5  C21   C20  C19  120.05  3.000
 AG5  H21   C21  C22  119.97  3.000
 AG5  H21   C21  C20  120.00  3.000
 AG5  C22   C21  C20  120.02  3.000
 AG5  H22   C22  C23  119.78  3.000
 AG5  H22   C22  C21  120.13  3.000
 AG5  C23   C22  C21  120.09  3.000
 AG5  H23   C23  C22  120.17  3.000
 AG5  H23   C23  C13  120.04  3.000
 AG5  C22   C23  C13  119.78  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
 AG5  CONST_01  C26   C25  C24  C18     0.00   0.0  0
 AG5  CONST_02  C26   C27  C28  C18     0.00   0.0  0
 AG5  CONST_03  C27   C28  C18  C24     0.00   0.0  0
 AG5  CONST_04  C27   C26  C25  C24     0.00   0.0  0
 AG5  CONST_05  C28   C18  C24  C25     0.00   0.0  0
 AG5  CONST_06  C28   C27  C26  C25     0.00   0.0  0
 AG5  CONST_07  C3    C2   C7   C6      0.00   0.0  0
 AG5  CONST_08  C3    N4   C5   C6      0.00   0.0  0
 AG5  CONST_09  N4    C5   C6   C7      0.00   0.0  0
 AG5  CONST_10  N4    C3   C2   C7      0.00   0.0  0
 AG5  CONST_11  C2    C7   C6   C5      0.00   0.0  0
 AG5  CONST_12  C2    C3   N4   C5      0.00   0.0  0
 AG5  CONST_13  C21   C20  C19  C13     0.00   0.0  0
 AG5  CONST_14  C21   C22  C23  C13     0.00   0.0  0
 AG5  CONST_15  C22   C23  C13  C19     0.00   0.0  0
 AG5  CONST_16  C22   C21  C20  C19     0.00   0.0  0
 AG5  CONST_17  C23   C13  C19  C20     0.00   0.0  0
 AG5  CONST_18  C23   C22  C21  C20     0.00   0.0  0
 AG5  CONST_19  C2    C7   C6   C1    180.00   0.0  0
 AG5  CONST_20  N4    C5   C6   C1    180.00   0.0  0
 AG5  CONST_21  C25   C24  C18  C17   180.00   0.0  0
 AG5  CONST_22  C27   C28  C18  C17   180.00   0.0  0
 AG5  CONST_23  S8    C2   C7   C6    180.00   0.0  0
 AG5  CONST_24  S10   C5   C6   C7    180.00   0.0  0
 AG5  CONST_25  S8    C2   C3   N4    180.00   0.0  0
 AG5  CONST_26  S10   C5   N4   C3    180.00   0.0  0
 AG5  CONST_27  C20   C19  C13  S10   180.00   0.0  0
 AG5  CONST_28  C22   C23  C13  S10   180.00   0.0  0
 AG5  CONST_29  H25   C25  C24  C18   180.00   0.0  0
 AG5  CONST_30  H27   C27  C28  C18   180.00   0.0  0
 AG5  CONST_31  H28   C28  C18  C24   180.00   0.0  0
 AG5  CONST_32  H26   C26  C25  C24   180.00   0.0  0
 AG5  CONST_33  H24   C24  C25  C26   180.00   0.0  0
 AG5  CONST_34  H3    C3   C2   C7    180.00   0.0  0
 AG5  CONST_35  H7    C7   C6   C5    180.00   0.0  0
 AG5  CONST_36  H20   C20  C19  C13   180.00   0.0  0
 AG5  CONST_37  H22   C22  C23  C13   180.00   0.0  0
 AG5  CONST_38  H23   C23  C13  C19   180.00   0.0  0
 AG5  CONST_39  H21   C21  C20  C19   180.00   0.0  0
 AG5  CONST_40  H19   C19  C20  C21   180.00   0.0  0
 AG5  CONST_41  C6    C1   N15  C16   180.00   0.0  0
 AG5  CONST_42  HN15  N15  C1   C6      0.00   0.0  0
 AG5  CONST_43  C16   N15  C1   O14     0.00   0.0  0
 AG5  Var_01    C19   C13  S10  C5     95.72  30.0  2
 AG5  Var_02    C7    C6   C1   O14  -173.92  30.0  2
 AG5  Var_03    C24   C18  C17  C16    88.03  30.0  2
 AG5  Var_04    O11   S8   C2   C7   -143.76  30.0  2
 AG5  Var_05    C18   C17  C16  N15   179.92  30.0  3
 AG5  Var_06    HN9   N9   S8   C2    -74.07  30.0  3
 AG5  Var_07    C17   C16  N15  C1    174.58  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
 AG5  plan-1  C17   0.020
 AG5  plan-1  C18   0.020
 AG5  plan-1  C24   0.020
 AG5  plan-1  C25   0.020
 AG5  plan-1  C26   0.020
 AG5  plan-1  C27   0.020
 AG5  plan-1  C28   0.020
 AG5  plan-1  H24   0.020
 AG5  plan-1  H25   0.020
 AG5  plan-1  H26   0.020
 AG5  plan-1  H27   0.020
 AG5  plan-1  H28   0.020
 AG5  plan-2  C1    0.020
 AG5  plan-2  C6    0.020
 AG5  plan-2  C7    0.020
 AG5  plan-2  C5    0.020
 AG5  plan-2  N4    0.020
 AG5  plan-2  C3    0.020
 AG5  plan-2  C2    0.020
 AG5  plan-2  S8    0.020
 AG5  plan-2  S10   0.020
 AG5  plan-2  H7    0.020
 AG5  plan-2  H3    0.020
 AG5  plan-3  S10   0.020
 AG5  plan-3  C13   0.020
 AG5  plan-3  C19   0.020
 AG5  plan-3  C20   0.020
 AG5  plan-3  C21   0.020
 AG5  plan-3  C22   0.020
 AG5  plan-3  C23   0.020
 AG5  plan-3  H19   0.020
 AG5  plan-3  H20   0.020
 AG5  plan-3  H21   0.020
 AG5  plan-3  H22   0.020
 AG5  plan-3  H23   0.020
 AG5  plan-4  O14   0.020
 AG5  plan-4  C1    0.020
 AG5  plan-4  N15   0.020
 AG5  plan-4  C16   0.020
 AG5  plan-4  C6    0.020
 AG5  plan-4  HN15  0.020

