# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:12:29 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc2oc(NC(=O)c3ccccc3)nc2c1
#
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
 7B1  7B1  N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide  ligand  33  22  .  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_7B1
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
 7B1  C20  C  CR16  0  -0.244  -7.3010  -0.7132  -0.0341
 7B1  C19  C  CR16  0  -0.240  -6.9806   0.5481   0.4531
 7B1  C21  C  CR16  0  -0.238  -6.2986  -1.5500  -0.5045
 7B1  C18  C  CR16  0  -0.256  -5.6621   0.9710   0.4697
 7B1  C22  C  CR16  0  -0.289  -4.9759  -1.1342  -0.4788
 7B1  C9   C  CR16  0  -0.323   1.9032   1.8545  -0.3250
 7B1  C10  C  CR16  0  -0.237   3.2043   1.3819  -0.2461
 7B1  C16  C  CR16  0  -0.306   2.4489  -0.9162   0.1480
 7B1  C17  C  CR6   0  -0.059  -4.6485   0.1282   0.0142
 7B1  C6   C  CR56  0   0.187   1.1487  -0.4411   0.0766
 7B1  C7   C  CR56  0   0.370   0.9151   0.9098  -0.1570
 7B1  C11  C  CR6   0  -0.221   3.4546   0.0263  -0.0139
 7B1  C2   C  C     0   0.547  -3.2555   0.6486   0.0432
 7B1  C4   C  CR5   0   0.730  -0.9283  -0.1429   0.0434
 7B1  N14  N  NC2   0  -0.887   5.5356  -0.0183   1.6128
 7B1  N5   N  N     0  -0.484  -0.0647  -1.0860   0.2010
 7B1  N3   N  NH1   0  -0.764  -2.2755  -0.3228   0.0728
 7B1  O8   O  O     0  -0.427  -0.4316   1.0845  -0.1788
 7B1  O1   O  O     0  -0.416  -3.0017   1.8311   0.0545
 7B1  O13  O  OS    0  -0.649   5.1659  -1.9498  -0.0770
 7B1  O15  O  OS    0  -0.664   5.9594   0.3058  -0.8097
 7B1  H1   H  HCR6  0   0.270  -8.3320  -1.0412  -0.0519
 7B1  H2   H  HCR6  0   0.268  -7.7599   1.2036   0.8186
 7B1  H3   H  HCR6  0   0.271  -6.5455  -2.5266  -0.8982
 7B1  H4   H  HCR6  0   0.268  -5.4166   1.9542   0.8477
 7B1  H5   H  HCR6  0   0.267  -4.2186  -1.7982  -0.8760
 7B1  H6   H  HCR6  0   0.296   1.6892   2.8982  -0.5066
 7B1  H7   H  HCR6  0   0.292   4.0241   2.0761  -0.3676
 7B1  H8   H  HCR6  0   0.294   2.6563  -1.9627   0.3224
 7B1  H9   H  HNC2  0   0.416   5.1221  -0.6068   2.3291
 7B1  H10  H  HNC2  0   0.420   6.5427   0.0297   1.7385
 7B1  H11  H  HNH1  0   0.443  -2.5467  -1.2860   0.2117
 7B1  S12  S  S     0   1.363   5.1421  -0.5021   0.0834

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
 7B1  C20  C21  aromatic  1.388  0.020  1.388
 7B1  C20  C19  aromatic  1.390  0.020  1.390
 7B1  C21  C22  aromatic  1.387  0.020  1.387
 7B1  C19  C18  aromatic  1.385  0.020  1.385
 7B1  C22  C17  aromatic  1.394  0.020  1.394
 7B1  C18  C17  aromatic  1.395  0.020  1.395
 7B1  C17  C2   single    1.487  0.020  1.487
 7B1  O1   C2   double    1.209  0.020  1.209
 7B1  C2   N3   single    1.380  0.020  1.380
 7B1  N3   C4   single    1.360  0.020  1.360
 7B1  C4   O8   aromatic  1.343  0.020  1.343
 7B1  C4   N5   aromatic  1.288  0.020  1.288
 7B1  O8   C7   aromatic  1.358  0.020  1.358
 7B1  N5   C6   aromatic  1.380  0.020  1.380
 7B1  C7   C6   aromatic  1.391  0.020  1.391
 7B1  C7   C9   aromatic  1.377  0.020  1.377
 7B1  C6   C16  aromatic  1.386  0.020  1.386
 7B1  C9   C10  aromatic  1.387  0.020  1.387
 7B1  C16  C11  aromatic  1.388  0.020  1.388
 7B1  C10  C11  aromatic  1.398  0.020  1.398
 7B1  C11  S12  single    1.771  0.020  1.771
 7B1  N14  S12  single    1.652  0.020  1.652
 7B1  O15  S12  double    1.456  0.020  1.456
 7B1  S12  O13  double    1.457  0.020  1.457
 7B1  C20  H1   single    0.930  0.020  1.080
 7B1  C19  H2   single    0.930  0.020  1.080
 7B1  C21  H3   single    0.930  0.020  1.080
 7B1  C18  H4   single    0.930  0.020  1.080
 7B1  C22  H5   single    0.930  0.020  1.080
 7B1  C9   H6   single    0.930  0.020  1.080
 7B1  C10  H7   single    0.930  0.020  1.080
 7B1  C16  H8   single    0.930  0.020  1.080
 7B1  N14  H9   single    0.890  0.020  1.040
 7B1  N14  H10  single    0.890  0.020  1.040
 7B1  N3   H11  single    0.860  0.020  1.020

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
 7B1  H1   C20  C21  119.99  3.000
 7B1  H1   C20  C19  120.04  3.000
 7B1  C21  C20  C19  119.97  3.000
 7B1  H2   C19  C18  119.79  3.000
 7B1  H2   C19  C20  120.15  3.000
 7B1  C18  C19  C20  120.06  3.000
 7B1  H3   C21  C22  119.68  3.000
 7B1  H3   C21  C20  120.20  3.000
 7B1  C22  C21  C20  120.12  3.000
 7B1  H4   C18  C17  119.90  3.000
 7B1  H4   C18  C19  119.86  3.000
 7B1  C17  C18  C19  120.23  3.000
 7B1  H5   C22  C17  121.38  3.000
 7B1  H5   C22  C21  118.46  3.000
 7B1  C17  C22  C21  120.13  3.000
 7B1  H6   C9   C7   122.74  3.000
 7B1  H6   C9   C10  121.63  3.000
 7B1  C7   C9   C10  115.63  3.000
 7B1  H7   C10  C11  120.37  3.000
 7B1  H7   C10  C9   119.10  3.000
 7B1  C11  C10  C9   120.53  3.000
 7B1  H8   C16  C11  122.49  3.000
 7B1  H8   C16  C6   121.34  3.000
 7B1  C11  C16  C6   116.17  3.000
 7B1  C2   C17  C22  122.94  3.000
 7B1  C2   C17  C18  117.57  3.000
 7B1  C22  C17  C18  119.47  3.000
 7B1  N5   C6   C7   108.75  3.000
 7B1  C7   C6   C16  119.94  3.000
 7B1  N5   C6   C16  131.31  3.000
 7B1  O8   C7   C6   107.10  3.000
 7B1  C6   C7   C9   124.49  3.000
 7B1  O8   C7   C9   128.40  3.000
 7B1  S12  C11  C16  118.78  3.000
 7B1  S12  C11  C10  117.97  3.000
 7B1  C16  C11  C10  123.25  3.000
 7B1  O1   C2   N3   122.61  3.000
 7B1  N3   C2   C17  114.78  3.000
 7B1  O1   C2   C17  122.61  3.000
 7B1  O8   C4   N3   119.42  3.000
 7B1  O8   C4   N5   116.20  3.000
 7B1  N3   C4   N5   124.38  3.000
 7B1  H10  N14  H9   110.11  3.000
 7B1  H10  N14  S12  111.38  3.000
 7B1  H9   N14  S12  112.74  3.000
 7B1  C4   N5   C6   103.67  3.000
 7B1  H11  N3   C4   113.27  3.000
 7B1  H11  N3   C2   118.91  3.000
 7B1  C4   N3   C2   127.59  3.000
 7B1  C4   O8   C7   104.28  3.000
 7B1  O15  S12  O13  118.35  3.000
 7B1  O13  S12  N14  112.91  3.000
 7B1  O15  S12  N14  105.77  3.000
 7B1  O13  S12  C11  107.82  3.000
 7B1  O15  S12  C11  109.62  3.000
 7B1  N14  S12  C11  100.98  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
 7B1  CONST_01  C17  C22  C21  C20    0.00   0.0  0
 7B1  CONST_02  C17  C18  C19  C20    0.00   0.0  0
 7B1  CONST_03  C22  C21  C20  C19    0.00   0.0  0
 7B1  CONST_04  C22  C17  C18  C19    0.00   0.0  0
 7B1  CONST_05  C18  C19  C20  C21    0.00   0.0  0
 7B1  CONST_06  C18  C17  C22  C21    0.00   0.0  0
 7B1  CONST_07  C4   O8   C7   C9   180.00   0.0  0
 7B1  CONST_08  N5   C6   C7   C9   180.00   0.0  0
 7B1  CONST_09  C16  C6   C7   C9     0.00   0.0  0
 7B1  CONST_10  C16  C11  C10  C9     0.00   0.0  0
 7B1  CONST_11  O8   C7   C9   C10  180.00   0.0  0
 7B1  CONST_12  C6   C7   C9   C10    0.00   0.0  0
 7B1  CONST_13  C6   C16  C11  C10    0.00   0.0  0
 7B1  CONST_14  C4   N5   C6   C16  180.00   0.0  0
 7B1  CONST_15  O8   C7   C6   C16  180.00   0.0  0
 7B1  CONST_16  O8   C4   N5   C6     0.00   0.0  0
 7B1  CONST_17  C4   O8   C7   C6     0.00   0.0  0
 7B1  CONST_18  N5   C4   O8   C7     0.00   0.0  0
 7B1  CONST_19  C4   N5   C6   C7     0.00   0.0  0
 7B1  CONST_20  C11  C16  C6   C7     0.00   0.0  0
 7B1  CONST_21  C11  C10  C9   C7     0.00   0.0  0
 7B1  CONST_22  N5   C6   C16  C11  180.00   0.0  0
 7B1  CONST_23  O8   C7   C6   N5     0.00   0.0  0
 7B1  CONST_24  C2   C17  C18  C19  180.00   0.0  0
 7B1  CONST_25  C2   C17  C22  C21  180.00   0.0  0
 7B1  CONST_26  S12  C11  C10  C9   180.00   0.0  0
 7B1  CONST_27  N3   C4   N5   C6   180.00   0.0  0
 7B1  CONST_28  S12  C11  C16  C6   180.00   0.0  0
 7B1  CONST_29  N3   C4   O8   C7   180.00   0.0  0
 7B1  CONST_30  H5   C22  C21  C20  180.00   0.0  0
 7B1  CONST_31  H4   C18  C19  C20  180.00   0.0  0
 7B1  CONST_32  H3   C21  C20  C19  180.00   0.0  0
 7B1  CONST_33  H2   C19  C20  C21  180.00   0.0  0
 7B1  CONST_34  H1   C20  C19  C18  180.00   0.0  0
 7B1  CONST_35  H8   C16  C11  C10  180.00   0.0  0
 7B1  CONST_36  H7   C10  C11  C16  180.00   0.0  0
 7B1  CONST_37  H6   C9   C7   C6   180.00   0.0  0
 7B1  CONST_38  C4   N3   C2   C17  180.00   0.0  0
 7B1  CONST_39  O8   C4   N3   C2     0.00   0.0  0
 7B1  CONST_40  N5   C4   N3   C2   180.00   0.0  0
 7B1  CONST_41  H11  N3   C4   N5     0.00   0.0  0
 7B1  CONST_42  O1   C2   N3   C4     0.00   0.0  0
 7B1  Var_01    O1   C2   C17  C18  -22.33  30.0  2
 7B1  Var_02    N14  S12  C11  C10   78.22  30.0  2
 7B1  Var_03    H9   N14  S12  C11   73.98  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
 7B1  plan-1  C20  0.020
 7B1  plan-1  C19  0.020
 7B1  plan-1  C21  0.020
 7B1  plan-1  C18  0.020
 7B1  plan-1  C22  0.020
 7B1  plan-1  C17  0.020
 7B1  plan-1  C2   0.020
 7B1  plan-1  H1   0.020
 7B1  plan-1  H2   0.020
 7B1  plan-1  H3   0.020
 7B1  plan-1  H4   0.020
 7B1  plan-1  H5   0.020
 7B1  plan-2  C9   0.020
 7B1  plan-2  C10  0.020
 7B1  plan-2  C16  0.020
 7B1  plan-2  C6   0.020
 7B1  plan-2  C7   0.020
 7B1  plan-2  C11  0.020
 7B1  plan-2  C4   0.020
 7B1  plan-2  N5   0.020
 7B1  plan-2  N3   0.020
 7B1  plan-2  O8   0.020
 7B1  plan-2  H6   0.020
 7B1  plan-2  H7   0.020
 7B1  plan-2  H8   0.020
 7B1  plan-2  S12  0.020
 7B1  plan-3  C17  0.020
 7B1  plan-3  C2   0.020
 7B1  plan-3  C4   0.020
 7B1  plan-3  N3   0.020
 7B1  plan-3  O1   0.020
 7B1  plan-3  H11  0.020

