# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 19:25:32 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(nc1)N2C(=O)CCC2=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
 LOT  LOT  6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide  ligand  26  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LOT
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
 LOT  C1  C  CR16  0  -0.022   0.9707   0.8995   0.4685
 LOT  C2  C  CR6   0   0.488  -0.9844  -0.1199  -0.0612
 LOT  C3  C  CR5   0   0.556  -3.1903  -1.0028   0.5906
 LOT  C4  C  CH2   0  -0.591  -4.6240  -0.5735   0.4385
 LOT  C5  C  CH2   0  -0.595  -4.5749   0.7409  -0.3276
 LOT  C6  C  CR5   0   0.561  -3.1176   0.9873  -0.6117
 LOT  C7  C  CR16  0  -0.317  -0.3498  -1.2280  -0.6010
 LOT  N1  N  N     0  -0.390  -0.3504   0.9144   0.4629
 LOT  N2  N  NR5   0  -0.643  -2.3929  -0.0539  -0.0389
 LOT  C8  C  CR16  0  -0.121   1.0338  -1.2565  -0.5765
 LOT  N   N  NC2   0  -0.886   3.8271   0.8348  -1.2366
 LOT  C   C  CR6   0  -0.283   1.6995  -0.1698  -0.0360
 LOT  O   O  OS    0  -0.641   3.9322  -1.5023  -0.1276
 LOT  O1  O  OS    0  -0.657   3.8649   0.6013   1.2338
 LOT  O3  O  O     0  -0.409  -2.6250   1.8931  -1.2283
 LOT  S   S  S     0   1.370   3.4682  -0.1348   0.0446
 LOT  H1  H  HCR6  0   0.299   1.4638   1.7622   0.8999
 LOT  H2  H  HCH2  0   0.310  -5.1719  -1.3540  -0.0906
 LOT  H3  H  HCH2  0   0.308  -5.1239   0.7099  -1.2685
 LOT  H4  H  HCR6  0   0.304  -0.9111  -2.0420  -1.0355
 LOT  H5  H  HCR6  0   0.306   1.5674  -2.1060  -0.9794
 LOT  H6  H  HNC2  0   0.421   3.7778   0.3528  -2.1284
 LOT  H7  H  HNC2  0   0.425   4.7285   1.2891  -1.1247
 LOT  H8  H  HCH2  0   0.309  -5.0736  -0.4777   1.4269
 LOT  H9  H  HCH2  0   0.310  -4.9682   1.5813   0.2455
 LOT  O2  O  O     0  -0.414  -2.7608  -1.9765   1.1511

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
 LOT  O   S   double    1.454  0.020  1.454
 LOT  S   O1  double    1.454  0.020  1.454
 LOT  S   N   single    1.646  0.020  1.646
 LOT  S   C   single    1.771  0.020  1.771
 LOT  C8  C   aromatic  1.384  0.020  1.384
 LOT  C8  C7  aromatic  1.384  0.020  1.384
 LOT  C   C1  aromatic  1.389  0.020  1.389
 LOT  C7  C2  aromatic  1.386  0.020  1.386
 LOT  O2  C3  double    1.203  0.020  1.203
 LOT  C1  N1  aromatic  1.321  0.020  1.321
 LOT  C2  N1  aromatic  1.322  0.020  1.322
 LOT  C2  N2  single    1.410  0.020  1.410
 LOT  C3  N2  single    1.390  0.020  1.390
 LOT  C3  C4  single    1.504  0.020  1.504
 LOT  N2  C6  single    1.392  0.020  1.392
 LOT  C4  C5  single    1.522  0.020  1.522
 LOT  C6  O3  double    1.201  0.020  1.201
 LOT  C6  C5  single    1.505  0.020  1.505
 LOT  C1  H1  single    0.930  0.020  1.080
 LOT  C4  H2  single    0.970  0.020  1.090
 LOT  C5  H3  single    0.970  0.020  1.090
 LOT  C7  H4  single    0.930  0.020  1.080
 LOT  C8  H5  single    0.930  0.020  1.080
 LOT  N   H6  single    0.890  0.020  1.040
 LOT  N   H7  single    0.890  0.020  1.040
 LOT  C4  H8  single    0.970  0.020  1.090
 LOT  C5  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
 LOT  H1  C1  C   121.26  3.000
 LOT  H1  C1  N1  116.61  3.000
 LOT  C   C1  N1  122.13  3.000
 LOT  N2  C2  N1  115.86  3.000
 LOT  N2  C2  C7  120.05  3.000
 LOT  N1  C2  C7  124.08  3.000
 LOT  O2  C3  N2  123.97  3.000
 LOT  N2  C3  C4  107.82  3.000
 LOT  O2  C3  C4  128.20  3.000
 LOT  H8  C4  H2  107.19  3.000
 LOT  H8  C4  C5  113.19  3.000
 LOT  H2  C4  C5  112.96  3.000
 LOT  H8  C4  C3  109.06  3.000
 LOT  H2  C4  C3  108.88  3.000
 LOT  C5  C4  C3  105.46  3.000
 LOT  H9  C5  H3  107.10  3.000
 LOT  H9  C5  C6  108.80  3.000
 LOT  H3  C5  C6  109.23  3.000
 LOT  H9  C5  C4  112.91  3.000
 LOT  H3  C5  C4  113.18  3.000
 LOT  C6  C5  C4  105.52  3.000
 LOT  O3  C6  N2  124.17  3.000
 LOT  O3  C6  C5  128.12  3.000
 LOT  N2  C6  C5  107.70  3.000
 LOT  H4  C7  C8  120.74  3.000
 LOT  H4  C7  C2  121.41  3.000
 LOT  C8  C7  C2  117.85  3.000
 LOT  C2  N1  C1  118.20  3.000
 LOT  C6  N2  C3  113.47  3.000
 LOT  C6  N2  C2  123.27  3.000
 LOT  C3  N2  C2  123.24  3.000
 LOT  H5  C8  C   121.67  3.000
 LOT  H5  C8  C7  120.20  3.000
 LOT  C   C8  C7  118.13  3.000
 LOT  H7  N   H6  110.63  3.000
 LOT  H7  N   S   111.78  3.000
 LOT  H6  N   S   113.17  3.000
 LOT  S   C   C8  120.90  3.000
 LOT  C8  C   C1  119.59  3.000
 LOT  S   C   C1  119.49  3.000
 LOT  O1  S   O   119.07  3.000
 LOT  O1  S   C   108.65  3.000
 LOT  O   S   C   107.14  3.000
 LOT  C   S   N   101.18  3.000
 LOT  O1  S   N   106.20  3.000
 LOT  O   S   N   113.08  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
 LOT  CONST_01  C7  C8  C   C1     0.00   0.0  0
 LOT  CONST_02  C7  C2  N1  C1     0.00   0.0  0
 LOT  CONST_03  C   C8  C7  C2     0.00   0.0  0
 LOT  CONST_04  C   C1  N1  C2     0.00   0.0  0
 LOT  CONST_05  C8  C   C1  N1     0.00   0.0  0
 LOT  CONST_06  C8  C7  C2  N1     0.00   0.0  0
 LOT  CONST_07  N2  C2  N1  C1   180.00   0.0  0
 LOT  CONST_08  C8  C7  C2  N2   180.00   0.0  0
 LOT  CONST_09  C4  C3  N2  C2   180.00   0.0  0
 LOT  CONST_10  C6  N2  C3  C4     0.00   0.0  0
 LOT  CONST_11  S   C   C8  C7   180.00   0.0  0
 LOT  CONST_12  S   C   C1  N1   180.00   0.0  0
 LOT  CONST_13  O2  C3  N2  C2     0.00   0.0  0
 LOT  CONST_14  O2  C3  N2  C6   180.00   0.0  0
 LOT  CONST_15  H5  C8  C   C1   180.00   0.0  0
 LOT  CONST_16  H1  C1  N1  C2   180.00   0.0  0
 LOT  CONST_17  H4  C7  C2  N1   180.00   0.0  0
 LOT  Var_01    C5  C6  N2  C2  -177.29  30.0  1
 LOT  Var_02    C7  C2  N2  C3    58.23  30.0  2
 LOT  Var_03    C6  C5  C4  C3     1.45  30.0  1
 LOT  Var_04    N2  C6  C5  C4    -1.49  30.0  1
 LOT  Var_05    N2  C3  C4  C5    -0.93  30.0  1
 LOT  Var_06    O   S   C   C1   161.61  30.0  2
 LOT  Var_07    H6  N   S   C    -78.87  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
 LOT  plan-1  C1  0.020
 LOT  plan-1  C2  0.020
 LOT  plan-1  C7  0.020
 LOT  plan-1  N1  0.020
 LOT  plan-1  N2  0.020
 LOT  plan-1  C8  0.020
 LOT  plan-1  C   0.020
 LOT  plan-1  S   0.020
 LOT  plan-1  H1  0.020
 LOT  plan-1  H4  0.020
 LOT  plan-1  H5  0.020
 LOT  plan-2  C2  0.020
 LOT  plan-2  C3  0.020
 LOT  plan-2  C4  0.020
 LOT  plan-2  C6  0.020
 LOT  plan-2  N2  0.020
 LOT  plan-2  O2  0.020
 LOT  plan-3  C5  0.020
 LOT  plan-3  C6  0.020
 LOT  plan-3  N2  0.020
 LOT  plan-3  O3  0.020

