# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:31:09 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: 1-(4-fluoro-2-methylphenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(F)ccc1C[S](N)(=O)=O
#
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
 U1V  U1V  1-(4-fluoro-2-methylphenyl)methanesulfonamide  ligand  23  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U1V
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
 U1V  C4  C  CR16  0  -0.403  8.6593  -1.2174  -8.3637
 U1V  C5  C  CR16  0  -0.227  7.8044  -0.1318  -8.2667
 U1V  C6  C  CR6   0   0.075  6.4293  -0.2940  -8.1300
 U1V  C7  C  CH2   0  -0.700  5.5663   0.9208  -8.0135
 U1V  N   N  NC2   0  -0.876  6.9411   1.9165  -5.9140
 U1V  O   O  OS    0  -0.666  4.5712   2.6835  -6.3402
 U1V  C1  C  CR6   0   0.122  5.8842  -1.5850  -8.0992
 U1V  C2  C  CR16  0  -0.440  6.7408  -2.6758  -8.2017
 U1V  C3  C  CR6   0   0.549  8.1017  -2.4775  -8.3253
 U1V  F   F  F     0  -0.314  8.9023  -3.5496  -8.4187
 U1V  O1  O  OS    0  -0.628  5.0224   0.3509  -5.4831
 U1V  S   S  S     0   1.359  5.3965   1.4840  -6.3092
 U1V  H4  H  HCR6  0   0.259  9.7266  -1.0826  -8.4701
 U1V  H5  H  HCR6  0   0.242  8.2212   0.8657  -8.2998
 U1V  H6  H  HCH2  0   0.307  5.9665   1.7678  -8.5720
 U1V  H7  H  HCH2  0   0.299  4.5458   0.7586  -8.3645
 U1V  H8  H  HNC2  0   0.396  7.0748   2.9095  -5.7878
 U1V  H9  H  HNC2  0   0.400  7.3355   1.3792  -5.1551
 U1V  H2  H  HCH3  0   0.266  3.9982  -1.3659  -7.0814
 U1V  H1  H  HCH3  0   0.234  3.8687  -1.4002  -8.8378
 U1V  H   H  HCH3  0   0.245  4.1807  -2.8840  -7.9526
 U1V  H3  H  HCR6  0   0.248  6.3497  -3.6852  -8.1844
 U1V  C   C  CH3   0  -0.748  4.4059  -1.8196  -7.9840

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
 U1V  C   C1  single    1.501  0.020  1.501
 U1V  C1  C2  aromatic  1.391  0.020  1.391
 U1V  C2  C3  aromatic  1.381  0.020  1.381
 U1V  F   C3  single    1.341  0.020  1.341
 U1V  C3  C4  aromatic  1.379  0.020  1.379
 U1V  C4  C5  aromatic  1.385  0.020  1.385
 U1V  C5  C6  aromatic  1.391  0.020  1.391
 U1V  C1  C6  aromatic  1.402  0.020  1.402
 U1V  C6  C7  single    1.495  0.020  1.495
 U1V  C7  S   single    1.803  0.020  1.803
 U1V  O   S   double    1.456  0.020  1.456
 U1V  S   O1  double    1.451  0.020  1.451
 U1V  N   S   single    1.652  0.020  1.652
 U1V  C4  H4  single    0.930  0.020  1.080
 U1V  C5  H5  single    0.930  0.020  1.080
 U1V  C7  H6  single    0.970  0.020  1.090
 U1V  C7  H7  single    0.970  0.020  1.090
 U1V  N   H8  single    0.890  0.020  1.040
 U1V  N   H9  single    0.890  0.020  1.040
 U1V  C   H2  single    0.970  0.020  1.090
 U1V  C   H1  single    0.970  0.020  1.090
 U1V  C   H   single    0.970  0.020  1.090
 U1V  C2  H3  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
 U1V  H4  C4  C3  121.07  3.000
 U1V  H4  C4  C5  121.23  3.000
 U1V  C3  C4  C5  117.70  3.000
 U1V  H5  C5  C6  119.43  3.000
 U1V  H5  C5  C4  118.87  3.000
 U1V  C6  C5  C4  121.70  3.000
 U1V  C1  C6  C7  121.49  3.000
 U1V  C7  C6  C5  118.91  3.000
 U1V  C1  C6  C5  119.60  3.000
 U1V  H7  C7  H6  107.09  3.000
 U1V  H7  C7  S   105.21  3.000
 U1V  H6  C7  S   106.02  3.000
 U1V  H7  C7  C6  113.20  3.000
 U1V  H6  C7  C6  112.30  3.000
 U1V  S   C7  C6  112.46  3.000
 U1V  H9  N   H8  112.18  3.000
 U1V  H9  N   S   113.92  3.000
 U1V  H8  N   S   114.28  3.000
 U1V  C2  C1  C   119.31  3.000
 U1V  C2  C1  C6  118.77  3.000
 U1V  C   C1  C6  121.91  3.000
 U1V  H3  C2  C3  119.43  3.000
 U1V  H3  C2  C1  120.50  3.000
 U1V  C3  C2  C1  120.07  3.000
 U1V  F   C3  C2  118.67  3.000
 U1V  F   C3  C4  119.16  3.000
 U1V  C2  C3  C4  122.17  3.000
 U1V  O1  S   O   120.61  3.000
 U1V  O1  S   N   108.01  3.000
 U1V  O   S   N   108.62  3.000
 U1V  N   S   C7  102.70  3.000
 U1V  O1  S   C7  108.57  3.000
 U1V  O   S   C7  106.89  3.000
 U1V  H   C   H1  107.23  3.000
 U1V  H   C   H2  107.82  3.000
 U1V  H1  C   H2  107.68  3.000
 U1V  H   C   C1  111.03  3.000
 U1V  H1  C   C1  111.36  3.000
 U1V  H2  C   C1  111.53  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
 U1V  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 U1V  CONST_02  C1  C6  C5  C4    0.00   0.0  0
 U1V  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 U1V  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 U1V  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 U1V  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 U1V  CONST_07  C7  C6  C5  C4  180.00   0.0  0
 U1V  CONST_08  F   C3  C4  C5  180.00   0.0  0
 U1V  CONST_09  C   C1  C6  C5  180.00   0.0  0
 U1V  CONST_10  C2  C1  C6  C7  180.00   0.0  0
 U1V  CONST_11  C3  C2  C1  C   180.00   0.0  0
 U1V  CONST_12  F   C3  C2  C1  180.00   0.0  0
 U1V  CONST_13  H3  C2  C3  C4  180.00   0.0  0
 U1V  CONST_14  H4  C4  C5  C6  180.00   0.0  0
 U1V  CONST_15  H5  C5  C6  C1  180.00   0.0  0
 U1V  Var_01    S   C7  C6  C5  -87.51  30.0  2
 U1V  Var_02    H2  C   C1  C6  -58.39  30.0  2
 U1V  Var_03    O   S   C7  C6  178.44  30.0  3
 U1V  Var_04    H8  N   S   C7  111.26  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
 U1V  plan-1  C4  0.020
 U1V  plan-1  C5  0.020
 U1V  plan-1  C6  0.020
 U1V  plan-1  C7  0.020
 U1V  plan-1  C1  0.020
 U1V  plan-1  C2  0.020
 U1V  plan-1  C3  0.020
 U1V  plan-1  F   0.020
 U1V  plan-1  H4  0.020
 U1V  plan-1  H5  0.020
 U1V  plan-1  H3  0.020
 U1V  plan-1  C   0.020

