# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:39:28 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)/C=C/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
 BY1  BY1  3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile  ligand  23  14  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BY1
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
 BY1  C12  C  C1    0  -0.373  -1.8610   0.0711   0.4615
 BY1  C13  C  C1    0  -0.235  -2.7740   0.5736  -0.3609
 BY1  C14  C  CSP   0   0.112  -3.6688   1.5916   0.0761
 BY1  N04  N  NS    0  -0.233  -4.4008   2.4171   0.4045
 BY1  H1   H  H     0   0.363  -1.7303   0.3875   1.4895
 BY1  H4   H  H     0   0.358  -2.8864   0.2417  -1.3865
 BY1  S1   S  S     0   1.222  -0.7764  -1.2197  -0.0839
 BY1  O2   O  OS    0  -0.643  -0.8286  -2.2631   0.9318
 BY1  O1   O  OS    0  -0.641  -1.1079  -1.5344  -1.4677
 BY1  C1   C  CR6   0  -0.219   0.8029  -0.4420  -0.0285
 BY1  C2   C  CR16  0  -0.215   1.5804  -0.5587   1.1159
 BY1  C3   C  CR16  0  -0.283   2.8175   0.0627   1.1504
 BY1  C4   C  CR6   0   0.114   3.2875   0.7945   0.0610
 BY1  C5   C  CR16  0  -0.282   2.4819   0.8961  -1.0742
 BY1  C6   C  CR16  0  -0.203   1.2435   0.2827  -1.1300
 BY1  C7   C  CH3   0  -0.720   4.6404   1.4361   0.0944
 BY1  H2   H  HCR6  0   0.287   1.2360  -1.1241   1.9713
 BY1  H3   H  HCR6  0   0.268   3.4274  -0.0244   2.0408
 BY1  H5   H  HCR6  0   0.268   2.8293   1.4627  -1.9289
 BY1  H6   H  HCR6  0   0.288   0.6361   0.3710  -2.0209
 BY1  H7   H  HCH3  0   0.261   5.3885   0.7648  -0.3323
 BY1  H8   H  HCH3  0   0.253   4.6601   2.3556  -0.4891
 BY1  H9   H  HCH3  0   0.252   4.9508   1.6652   1.1126

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
 BY1  N04  C14  triple    1.151  0.020  1.151
 BY1  C14  C13  single    1.424  0.020  1.424
 BY1  C13  C12  double    1.328  0.020  1.328
 BY1  C12  H1   single    0.930  0.020  1.080
 BY1  C13  H4   single    0.930  0.020  1.080
 BY1  C12  S1   single    1.772  0.020  1.772
 BY1  S1   O2   double    1.457  0.020  1.457
 BY1  S1   O1   double    1.457  0.020  1.457
 BY1  S1   C1   single    1.761  0.020  1.761
 BY1  C1   C2   aromatic  1.388  0.020  1.388
 BY1  C2   C3   aromatic  1.385  0.020  1.385
 BY1  C3   C4   aromatic  1.394  0.020  1.394
 BY1  C4   C5   aromatic  1.396  0.020  1.396
 BY1  C5   C6   aromatic  1.383  0.020  1.383
 BY1  C6   C1   aromatic  1.390  0.020  1.390
 BY1  C4   C7   single    1.498  0.020  1.498
 BY1  C2   H2   single    0.930  0.020  1.080
 BY1  C3   H3   single    0.930  0.020  1.080
 BY1  C5   H5   single    0.930  0.020  1.080
 BY1  C6   H6   single    0.930  0.020  1.080
 BY1  C7   H7   single    0.970  0.020  1.090
 BY1  C7   H8   single    0.970  0.020  1.090
 BY1  C7   H9   single    0.970  0.020  1.090

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
 BY1  S1   C12  H1   115.53  3.000
 BY1  S1   C12  C13  120.39  3.000
 BY1  H1   C12  C13  124.07  3.000
 BY1  H4   C13  C14  116.37  3.000
 BY1  H4   C13  C12  122.79  3.000
 BY1  C14  C13  C12  120.84  3.000
 BY1  N04  C14  C13  180.00  3.000
 BY1  C1   S1   O1   109.22  3.000
 BY1  C1   S1   O2   109.05  3.000
 BY1  O1   S1   O2   119.94  3.000
 BY1  C1   S1   C12  102.56  3.000
 BY1  O1   S1   C12  108.08  3.000
 BY1  O2   S1   C12  106.57  3.000
 BY1  C6   C1   C2   121.29  3.000
 BY1  C6   C1   S1   119.31  3.000
 BY1  C2   C1   S1   119.40  3.000
 BY1  H2   C2   C3   119.95  3.000
 BY1  H2   C2   C1   121.16  3.000
 BY1  C3   C2   C1   118.89  3.000
 BY1  H3   C3   C4   119.67  3.000
 BY1  H3   C3   C2   119.18  3.000
 BY1  C4   C3   C2   121.15  3.000
 BY1  C7   C4   C5   120.55  3.000
 BY1  C7   C4   C3   120.80  3.000
 BY1  C5   C4   C3   118.64  3.000
 BY1  H5   C5   C6   119.18  3.000
 BY1  H5   C5   C4   119.67  3.000
 BY1  C6   C5   C4   121.15  3.000
 BY1  H6   C6   C5   119.98  3.000
 BY1  H6   C6   C1   121.14  3.000
 BY1  C5   C6   C1   118.89  3.000
 BY1  H9   C7   H8   108.55  3.000
 BY1  H9   C7   H7   107.42  3.000
 BY1  H8   C7   H7   107.30  3.000
 BY1  H9   C7   C4   111.63  3.000
 BY1  H8   C7   C4   111.47  3.000
 BY1  H7   C7   C4   110.30  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
 BY1  CONST_01  C4  C3   C2   C1     0.00   0.0  0
 BY1  CONST_02  C4  C5   C6   C1     0.00   0.0  0
 BY1  CONST_03  C5  C6   C1   C2     0.00   0.0  0
 BY1  CONST_04  C5  C4   C3   C2     0.00   0.0  0
 BY1  CONST_05  C6  C1   C2   C3     0.00   0.0  0
 BY1  CONST_06  C6  C5   C4   C3     0.00   0.0  0
 BY1  CONST_07  C3  C2   C1   S1   180.00   0.0  0
 BY1  CONST_08  C5  C6   C1   S1   180.00   0.0  0
 BY1  CONST_09  C7  C4   C3   C2   180.00   0.0  0
 BY1  CONST_10  C7  C4   C5   C6   180.00   0.0  0
 BY1  CONST_11  H3  C3   C2   C1   180.00   0.0  0
 BY1  CONST_12  H5  C5   C6   C1   180.00   0.0  0
 BY1  CONST_13  H6  C6   C1   C2   180.00   0.0  0
 BY1  CONST_14  H2  C2   C3   C4   180.00   0.0  0
 BY1  Var_01    C2  C1   S1   C12   92.93  30.0  2
 BY1  Var_02    H7  C7   C4   C3    92.57  30.0  2
 BY1  Var_03    C1  S1   C12  C13  115.24  30.0  3
 BY1  Var_04    S1  C12  C13  C14  178.69   0.0  2
 BY1  Var_05    H4  C13  C14  N04   -7.67  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
 BY1  plan-1  S1   0.020
 BY1  plan-1  C1   0.020
 BY1  plan-1  C2   0.020
 BY1  plan-1  C3   0.020
 BY1  plan-1  C4   0.020
 BY1  plan-1  C5   0.020
 BY1  plan-1  C6   0.020
 BY1  plan-1  C7   0.020
 BY1  plan-1  H2   0.020
 BY1  plan-1  H3   0.020
 BY1  plan-1  H5   0.020
 BY1  plan-1  H6   0.020
 BY1  plan-2  C12  0.020
 BY1  plan-2  C13  0.020
 BY1  plan-2  C14  0.020
 BY1  plan-2  H1   0.020
 BY1  plan-2  H4   0.020
 BY1  plan-2  S1   0.020

