# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:07:17 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1cccc[n+]1CCC[S]([O-])(=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
 41D  41D  3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate  ligand  31  16  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_41D
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
 41D  C10  C  CH2    0  -0.368  -0.4494   0.2555   1.1363
 41D  C01  C  CR16   0  -0.342  -3.1560   2.5598   0.1429
 41D  C02  C  CR16   0  -0.083  -3.9074   1.7793  -0.7232
 41D  C03  C  CR16   0  -0.359  -3.5137   0.4772  -0.9671
 41D  C04  C  CR6    0   0.433  -2.3873  -0.0511  -0.3586
 41D  N05  N  NR6    1  -0.454  -1.6865   0.7336   0.4881
 41D  C06  C  CR16   0   0.070  -2.0492   2.0051   0.7313
 41D  C08  C  CH2    0  -0.129  -2.6654  -2.4074   0.4085
 41D  O09  O  OH1    0  -0.661  -2.2739  -3.7170   0.0888
 41D  C11  C  CH2    0  -0.445   0.7624   0.4981   0.2490
 41D  C12  C  CH2    0  -0.641   2.0113  -0.0730   0.8968
 41D  S13  S  S      0   1.406   3.4789   0.1767  -0.1217
 41D  O14  O  OS     0  -0.766   3.2005  -0.5220  -1.3918
 41D  O15  O  OS    -1  -0.766   3.6088   1.6385  -0.2806
 41D  O16  O  OS     0  -0.762   4.5858  -0.4277   0.6433
 41D  H1   H  HCH2   0   0.312  -0.3557   0.7930   2.0779
 41D  H2   H  HCH2   0   0.301  -0.5691  -0.7945   1.3890
 41D  H3   H  HCR6   0   0.315  -3.4174   3.5829   0.3660
 41D  H4   H  HCR6   0   0.313  -4.7880   2.1813  -1.2040
 41D  H6   H  HCR6   0   0.312  -4.0761  -0.1531  -1.6406
 41D  H7   H  HCR6   0   0.347  -1.4247   2.5574   1.4171
 41D  H8   H  HCH2   0   0.303  -2.3294  -1.7406  -1.6050
 41D  H9   H  HCH2   0   0.288  -0.9163  -1.6144  -0.5833
 41D  H10  H  HCH2   0   0.214  -2.3696  -2.1299   1.4281
 41D  H11  H  HCH2   0   0.219  -3.7526  -2.2750   0.3475
 41D  H12  H  HOH1   0   0.462  -2.6533  -4.3118   0.7424
 41D  H13  H  HCH2   0   0.259   0.6116   0.0408  -0.7314
 41D  H14  H  HCH2   0   0.268   0.8836   1.5711   0.0888
 41D  H15  H  HCH2   0   0.273   2.2039   0.3952   1.8646
 41D  H16  H  HCH2   0   0.271   1.9131  -1.1483   1.0605
 41D  C07  C  CH2    0  -0.589  -1.9970  -1.4741  -0.6011

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
 41D  O16  S13  deloc     1.475  0.020  1.475
 41D  O14  S13  deloc     1.476  0.020  1.476
 41D  S13  O15  deloc     1.476  0.020  1.476
 41D  S13  C12  single    1.804  0.020  1.804
 41D  C12  C11  single    1.518  0.020  1.518
 41D  C11  C10  single    1.521  0.020  1.521
 41D  C10  N05  single    1.476  0.020  1.476
 41D  N05  C06  aromatic  1.344  0.020  1.344
 41D  N05  C04  aromatic  1.350  0.020  1.350
 41D  C06  C01  aromatic  1.371  0.020  1.371
 41D  C07  C04  single    1.495  0.020  1.495
 41D  C07  C08  single    1.529  0.020  1.529
 41D  C04  C03  aromatic  1.385  0.020  1.385
 41D  C01  C02  aromatic  1.387  0.020  1.387
 41D  O09  C08  single    1.404  0.020  1.404
 41D  C03  C02  aromatic  1.382  0.020  1.382
 41D  C10  H1   single    0.970  0.020  1.090
 41D  C10  H2   single    0.970  0.020  1.090
 41D  C01  H3   single    0.930  0.020  1.080
 41D  C02  H4   single    0.930  0.020  1.080
 41D  C03  H6   single    0.930  0.020  1.080
 41D  C06  H7   single    0.930  0.020  1.080
 41D  C07  H8   single    0.970  0.020  1.090
 41D  C07  H9   single    0.970  0.020  1.090
 41D  C08  H10  single    0.970  0.020  1.090
 41D  C08  H11  single    0.970  0.020  1.090
 41D  O09  H12  single    0.850  0.020  0.980
 41D  C11  H13  single    0.970  0.020  1.090
 41D  C11  H14  single    0.970  0.020  1.090
 41D  C12  H15  single    0.970  0.020  1.090
 41D  C12  H16  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
 41D  H2   C10  H1   106.58  3.000
 41D  H2   C10  C11  112.18  3.000
 41D  H1   C10  C11  110.94  3.000
 41D  H2   C10  N05  108.83  3.000
 41D  H1   C10  N05  106.99  3.000
 41D  C11  C10  N05  111.09  3.000
 41D  H3   C01  C06  119.37  3.000
 41D  H3   C01  C02  122.09  3.000
 41D  C06  C01  C02  118.54  3.000
 41D  H4   C02  C03  120.27  3.000
 41D  H4   C02  C01  120.65  3.000
 41D  C03  C02  C01  119.08  3.000
 41D  H6   C03  C04  118.34  3.000
 41D  H6   C03  C02  120.76  3.000
 41D  C04  C03  C02  120.90  3.000
 41D  C07  C04  N05  121.28  3.000
 41D  C07  C04  C03  120.26  3.000
 41D  N05  C04  C03  118.42  3.000
 41D  C06  N05  C04  121.53  3.000
 41D  C04  N05  C10  121.47  3.000
 41D  C06  N05  C10  116.93  3.000
 41D  H7   C06  N05  116.28  3.000
 41D  H7   C06  C01  122.19  3.000
 41D  N05  C06  C01  121.53  3.000
 41D  H11  C08  H10  106.76  3.000
 41D  H11  C08  O09  112.11  3.000
 41D  H10  C08  O09  111.86  3.000
 41D  H11  C08  C07  108.84  3.000
 41D  H10  C08  C07  109.96  3.000
 41D  O09  C08  C07  107.29  3.000
 41D  H12  O09  C08  108.19  3.000
 41D  H14  C11  H13  107.16  3.000
 41D  H14  C11  C12  109.93  3.000
 41D  H13  C11  C12  109.82  3.000
 41D  H14  C11  C10  109.31  3.000
 41D  H13  C11  C10  110.29  3.000
 41D  C12  C11  C10  110.26  3.000
 41D  H16  C12  H15  107.76  3.000
 41D  H16  C12  S13  107.10  3.000
 41D  H15  C12  S13  107.31  3.000
 41D  H16  C12  C11  111.12  3.000
 41D  H15  C12  C11  111.22  3.000
 41D  S13  C12  C11  112.10  3.000
 41D  O16  S13  O15  113.30  3.000
 41D  O15  S13  O14  113.12  3.000
 41D  O16  S13  O14  113.19  3.000
 41D  O15  S13  C12  105.63  3.000
 41D  O14  S13  C12  105.48  3.000
 41D  O16  S13  C12  105.13  3.000
 41D  H9   C07  H8   106.60  3.000
 41D  H9   C07  C08  110.13  3.000
 41D  H8   C07  C08  109.00  3.000
 41D  H9   C07  C04  112.25  3.000
 41D  H8   C07  C04  107.60  3.000
 41D  C08  C07  C04  111.08  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
 41D  CONST_01  C04  N05  C06  C01     0.00   0.0  0
 41D  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 41D  CONST_03  N05  C06  C01  C02     0.00   0.0  0
 41D  CONST_04  N05  C04  C03  C02     0.00   0.0  0
 41D  CONST_05  C06  N05  C04  C03     0.00   0.0  0
 41D  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 41D  CONST_07  C01  C06  N05  C10   180.00   0.0  0
 41D  CONST_08  C03  C04  N05  C10   180.00   0.0  0
 41D  CONST_09  C07  C04  C03  C02   180.00   0.0  0
 41D  CONST_10  C07  C04  N05  C06   180.00   0.0  0
 41D  CONST_11  H6   C03  C02  C01   180.00   0.0  0
 41D  CONST_12  H7   C06  C01  C02   180.00   0.0  0
 41D  CONST_13  H3   C01  C02  C03   180.00   0.0  0
 41D  CONST_14  H4   C02  C03  C04   180.00   0.0  0
 41D  Var_01    C08  C07  C04  C03   -89.02  30.0  2
 41D  Var_02    C11  C10  N05  C04    86.58  30.0  2
 41D  Var_03    O09  C08  C07  C04   178.53  30.0  3
 41D  Var_04    C12  C11  C10  N05  -176.69  30.0  1
 41D  Var_05    S13  C12  C11  C10   179.56  30.0  2
 41D  Var_06    O16  S13  C12  C11   179.99  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
 41D  plan-1  C10  0.020
 41D  plan-1  C01  0.020
 41D  plan-1  C02  0.020
 41D  plan-1  C03  0.020
 41D  plan-1  C04  0.020
 41D  plan-1  N05  0.020
 41D  plan-1  C06  0.020
 41D  plan-1  H3   0.020
 41D  plan-1  H4   0.020
 41D  plan-1  H6   0.020
 41D  plan-1  H7   0.020
 41D  plan-1  C07  0.020

