# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:06:22 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-cyano-~{N}-cyclopropyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(NC1CC1)c2cccc(c2)C#N
#
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
 7BX  7BX  3-cyano-~{N}-cyclopropyl-benzenesulfonamide  ligand  25  15  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7BX
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
 7BX  N4   N  NC1   0  -0.742   1.6533  -0.1053   1.1636
 7BX  C5   C  CH1   0  -0.100   2.1520  -1.3598   0.6719
 7BX  C6   C  CH2   0  -0.473   3.4830  -1.4704  -0.0076
 7BX  C7   C  CH2   0  -0.506   3.3030  -1.9878   1.3859
 7BX  C8   C  CR6   0  -0.194  -0.3693   0.2879  -0.4910
 7BX  C10  C  CR16  0  -0.231  -1.6474  -0.7436  -2.2341
 7BX  C11  C  CR16  0  -0.221  -2.7303  -0.8423  -1.3805
 7BX  C12  C  CR6   0   0.016  -2.6225  -0.3683  -0.0712
 7BX  C13  C  CSP   0   0.066  -3.7401  -0.4695   0.8120
 7BX  C15  C  CR16  0  -0.212  -1.4401   0.2029   0.3844
 7BX  O1   O  OS    0  -0.658   0.8163   2.2079   0.8807
 7BX  S2   S  S     0   1.389   1.1366   1.0296   0.0901
 7BX  O3   O  OS    0  -0.637   2.0115   1.1747  -1.0623
 7BX  C9   C  CR16  0  -0.214  -0.4585  -0.1756  -1.7944
 7BX  N14  N  NS    0  -0.239  -4.6431  -0.5528   1.5215
 7BX  H17  H  HCH1  0   0.281   1.3657  -2.0275   0.3370
 7BX  H19  H  HCH2  0   0.259   3.5712  -2.1785  -0.8211
 7BX  H18  H  HCH2  0   0.261   4.0583  -0.5629  -0.1308
 7BX  H20  H  HCH2  0   0.266   3.7600  -1.4257   2.1911
 7BX  H21  H  HCH2  0   0.270   3.2631  -3.0555   1.5538
 7BX  H23  H  HCR6  0   0.291  -1.7252  -1.1094  -3.2482
 7BX  H24  H  HCR6  0   0.297  -3.6568  -1.2837  -1.7207
 7BX  H25  H  HCR6  0   0.310  -1.3662   0.5638   1.4015
 7BX  H22  H  HCR6  0   0.299   0.3849  -0.1022  -2.4665
 7BX  H16  H  HNC1  0   0.424   2.1412   0.3065   1.9516

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
 7BX  N4   C5   single    1.437  0.020  1.437
 7BX  N4   S2   single    1.645  0.020  1.645
 7BX  C5   C6   single    1.499  0.020  1.499
 7BX  C5   C7   single    1.493  0.020  1.493
 7BX  C6   C7   single    1.497  0.020  1.497
 7BX  C8   C15  aromatic  1.386  0.020  1.386
 7BX  C8   S2   single    1.776  0.020  1.776
 7BX  C8   C9   aromatic  1.386  0.020  1.386
 7BX  C10  C11  aromatic  1.382  0.020  1.382
 7BX  C10  C9   aromatic  1.389  0.020  1.389
 7BX  C11  C12  aromatic  1.397  0.020  1.397
 7BX  C12  C13  single    1.428  0.020  1.428
 7BX  C12  C15  aromatic  1.390  0.020  1.390
 7BX  C13  N14  triple    1.151  0.020  1.151
 7BX  O1   S2   double    1.455  0.020  1.455
 7BX  S2   O3   double    1.454  0.020  1.454
 7BX  N4   H16  single    0.890  0.020  1.040
 7BX  C5   H17  single    0.970  0.020  1.090
 7BX  C6   H19  single    0.970  0.020  1.090
 7BX  C6   H18  single    0.970  0.020  1.090
 7BX  C7   H20  single    0.970  0.020  1.090
 7BX  C7   H21  single    0.970  0.020  1.090
 7BX  C10  H23  single    0.930  0.020  1.080
 7BX  C11  H24  single    0.930  0.020  1.080
 7BX  C15  H25  single    0.930  0.020  1.080
 7BX  C9   H22  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
 7BX  H16  N4   S2   112.20  3.000
 7BX  H16  N4   C5   116.97  3.000
 7BX  S2   N4   C5   119.21  3.000
 7BX  H17  C5   C7   116.59  3.000
 7BX  H17  C5   C6   117.29  3.000
 7BX  C7   C5   C6    60.07  3.000
 7BX  H17  C5   N4   113.05  3.000
 7BX  C7   C5   N4   118.11  3.000
 7BX  C6   C5   N4   121.86  3.000
 7BX  H18  C6   H19  114.84  3.000
 7BX  H18  C6   C7   117.38  3.000
 7BX  H19  C6   C7   118.90  3.000
 7BX  H18  C6   C5   117.53  3.000
 7BX  H19  C6   C5   117.49  3.000
 7BX  C7   C6   C5    59.78  3.000
 7BX  H21  C7   H20  114.36  3.000
 7BX  H21  C7   C6   119.35  3.000
 7BX  H20  C7   C6   117.50  3.000
 7BX  H21  C7   C5   117.45  3.000
 7BX  H20  C7   C5   117.55  3.000
 7BX  C6   C7   C5    60.15  3.000
 7BX  C9   C8   S2   120.12  3.000
 7BX  C9   C8   C15  121.58  3.000
 7BX  S2   C8   C15  118.29  3.000
 7BX  H23  C10  C9   119.80  3.000
 7BX  H23  C10  C11  119.92  3.000
 7BX  C9   C10  C11  120.28  3.000
 7BX  H24  C11  C12  119.98  3.000
 7BX  H24  C11  C10  120.41  3.000
 7BX  C12  C11  C10  119.61  3.000
 7BX  C15  C12  C13  119.48  3.000
 7BX  C15  C12  C11  120.83  3.000
 7BX  C13  C12  C11  119.69  3.000
 7BX  N14  C13  C12  180.00  3.000
 7BX  H25  C15  C12  120.23  3.000
 7BX  H25  C15  C8   121.38  3.000
 7BX  C12  C15  C8   118.39  3.000
 7BX  O3   S2   O1   118.84  3.000
 7BX  O3   S2   C8   107.00  3.000
 7BX  O1   S2   C8   109.23  3.000
 7BX  O3   S2   N4   113.38  3.000
 7BX  O1   S2   N4   105.86  3.000
 7BX  C8   S2   N4   101.05  3.000
 7BX  H22  C9   C10  119.92  3.000
 7BX  H22  C9   C8   120.77  3.000
 7BX  C10  C9   C8   119.30  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
 7BX  CONST_01  C11  C12  C15  C8      0.00   0.0  0
 7BX  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 7BX  CONST_03  C15  C12  C11  C10     0.00   0.0  0
 7BX  CONST_04  C15  C8   C9   C10     0.00   0.0  0
 7BX  CONST_05  C9   C10  C11  C12     0.00   0.0  0
 7BX  CONST_06  C9   C8   C15  C12     0.00   0.0  0
 7BX  CONST_07  C13  C12  C15  C8    180.00   0.0  0
 7BX  CONST_08  C13  C12  C11  C10   180.00   0.0  0
 7BX  CONST_09  S2   C8   C9   C10   180.00   0.0  0
 7BX  CONST_10  S2   C8   C15  C12   180.00   0.0  0
 7BX  CONST_11  H23  C10  C9   C8    180.00   0.0  0
 7BX  CONST_12  H22  C9   C10  C11   180.00   0.0  0
 7BX  CONST_13  H25  C15  C12  C11   180.00   0.0  0
 7BX  CONST_14  H24  C11  C12  C15   180.00   0.0  0
 7BX  Var_01    C7   C6   C5   N4    106.40  30.0  1
 7BX  Var_02    H20  C7   C6   C5   -107.60  30.0  1
 7BX  Var_03    C15  C8   S2   N4     69.50  30.0  3
 7BX  Var_04    C8   S2   N4   C5     71.21  30.0  3
 7BX  Var_05    S2   N4   C5   C6     72.44  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7BX  chir_01  C5  N4  C6  C7  both

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
 7BX  plan-1  C8   0.020
 7BX  plan-1  C10  0.020
 7BX  plan-1  C11  0.020
 7BX  plan-1  C12  0.020
 7BX  plan-1  C13  0.020
 7BX  plan-1  C15  0.020
 7BX  plan-1  S2   0.020
 7BX  plan-1  C9   0.020
 7BX  plan-1  N14  0.020
 7BX  plan-1  H23  0.020
 7BX  plan-1  H24  0.020
 7BX  plan-1  H25  0.020
 7BX  plan-1  H22  0.020

