# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:58:08 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(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
 LW8  LW8  trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium  ligand  31  15  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LW8
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
 LW8  O01  O  OH1   0  -0.559  -32.5375  -22.9710  53.5983
 LW8  C02  C  C     0   0.545  -33.0700  -22.4954  52.4943
 LW8  O03  O  O     0  -0.396  -32.5409  -21.7216  51.7427
 LW8  C04  C  CH1   0  -0.191  -34.4465  -23.1156  52.2483
 LW8  N05  N  NT    1  -0.403  -35.5341  -22.0672  52.1530
 LW8  C06  C  CH3   0  -0.558  -36.8628  -22.7555  52.1654
 LW8  C07  C  CH3   0  -0.567  -35.4674  -21.1829  53.3574
 LW8  C08  C  CH3   0  -0.564  -35.4583  -21.2194  50.9246
 LW8  C09  C  CH2   0  -0.587  -34.3553  -24.0227  51.0131
 LW8  C10  C  CR5   0   0.293  -33.2986  -25.0497  51.2047
 LW8  N11  N  NR15  0  -0.628  -33.4274  -26.1285  52.0578
 LW8  C14  C  CR5   0   0.344  -32.3090  -26.8837  52.0674
 LW8  S15  S  S1    0  -0.448  -32.0262  -28.2873  52.9412
 LW8  N13  N  NR15  0  -0.588  -31.4753  -26.2580  51.2121
 LW8  C12  C  CR15  0  -0.112  -32.0602  -25.1364  50.6761
 LW8  H1   H  HOH1  0   0.499  -31.6358  -22.6316  53.7222
 LW8  H2   H  HCH1  0   0.347  -34.7216  -23.7116  53.1192
 LW8  H3   H  HCH3  0   0.304  -36.9318  -23.3915  53.0439
 LW8  H4   H  HCH3  0   0.309  -37.6396  -21.9976  52.2005
 LW8  H5   H  HCH3  0   0.303  -36.9846  -23.3475  51.2642
 LW8  H6   H  HCH3  0   0.307  -35.4841  -21.7951  54.2553
 LW8  H7   H  HCH3  0   0.307  -34.5651  -20.5788  53.3273
 LW8  H8   H  HCH3  0   0.312  -36.3308  -20.5241  53.3475
 LW8  H9   H  HCH3  0   0.304  -36.3046  -20.5393  50.9427
 LW8  H10  H  HCH3  0   0.310  -34.5345  -20.6534  50.9149
 LW8  H11  H  HCH3  0   0.301  -35.5244  -21.8442  50.0400
 LW8  H12  H  HCH2  0   0.315  -34.1062  -23.4454  50.1235
 LW8  H13  H  HCH2  0   0.320  -35.3134  -24.5118  50.8302
 LW8  H14  H  HCR5  0   0.317  -31.5556  -24.4994  49.9707
 LW8  H15  H  HNR5  0   0.429  -34.2479  -26.3667  52.5936
 LW8  H16  H  HNR5  0   0.432  -30.5478  -26.5902  51.0006

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
 LW8  C12  C10  double  1.349  0.020  1.349
 LW8  C12  N13  single  1.374  0.020  1.374
 LW8  C09  C10  single  1.486  0.020  1.486
 LW8  C09  C04  single  1.535  0.020  1.535
 LW8  C08  N05  single  1.495  0.020  1.495
 LW8  C10  N11  single  1.381  0.020  1.381
 LW8  N13  C14  single  1.348  0.020  1.348
 LW8  O03  C02  double  1.202  0.020  1.202
 LW8  N11  C14  single  1.350  0.020  1.350
 LW8  C14  S15  double  1.677  0.020  1.677
 LW8  N05  C04  single  1.514  0.020  1.514
 LW8  N05  C06  single  1.497  0.020  1.497
 LW8  N05  C07  single  1.496  0.020  1.496
 LW8  C04  C02  single  1.530  0.020  1.530
 LW8  C02  O01  single  1.315  0.020  1.315
 LW8  O01  H1   single  0.850  0.020  0.980
 LW8  C04  H2   single  0.970  0.020  1.090
 LW8  C06  H3   single  0.970  0.020  1.090
 LW8  C06  H4   single  0.970  0.020  1.090
 LW8  C06  H5   single  0.970  0.020  1.090
 LW8  C07  H6   single  0.970  0.020  1.090
 LW8  C07  H7   single  0.970  0.020  1.090
 LW8  C07  H8   single  0.970  0.020  1.090
 LW8  C08  H9   single  0.970  0.020  1.090
 LW8  C08  H10  single  0.970  0.020  1.090
 LW8  C08  H11  single  0.970  0.020  1.090
 LW8  C09  H12  single  0.970  0.020  1.090
 LW8  C09  H13  single  0.970  0.020  1.090
 LW8  C12  H14  single  0.930  0.020  1.080
 LW8  N11  H15  single  0.860  0.020  1.020
 LW8  N13  H16  single  0.860  0.020  1.020

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
 LW8  H1   O01  C02  110.90  3.000
 LW8  C04  C02  O03  123.83  3.000
 LW8  C04  C02  O01  110.67  3.000
 LW8  O03  C02  O01  125.44  3.000
 LW8  H2   C04  C09  109.55  3.000
 LW8  H2   C04  N05  104.34  3.000
 LW8  C09  C04  N05  113.66  3.000
 LW8  H2   C04  C02  108.67  3.000
 LW8  N05  C04  C02  112.08  3.000
 LW8  C09  C04  C02  108.39  3.000
 LW8  C08  N05  C07  108.92  3.000
 LW8  C07  N05  C06  107.75  3.000
 LW8  C08  N05  C06  108.23  3.000
 LW8  C07  N05  C04  109.08  3.000
 LW8  C06  N05  C04  108.59  3.000
 LW8  C08  N05  C04  114.09  3.000
 LW8  H5   C06  H4   109.11  3.000
 LW8  H5   C06  H3   110.18  3.000
 LW8  H4   C06  H3   109.70  3.000
 LW8  H5   C06  N05  110.10  3.000
 LW8  H4   C06  N05  108.32  3.000
 LW8  H3   C06  N05  109.40  3.000
 LW8  H8   C07  H7   108.83  3.000
 LW8  H8   C07  H6   109.69  3.000
 LW8  H7   C07  H6   110.42  3.000
 LW8  H8   C07  N05  108.41  3.000
 LW8  H7   C07  N05  110.09  3.000
 LW8  H6   C07  N05  109.36  3.000
 LW8  H11  C08  H10  110.21  3.000
 LW8  H11  C08  H9   109.07  3.000
 LW8  H10  C08  H9   109.72  3.000
 LW8  H11  C08  N05  109.90  3.000
 LW8  H10  C08  N05  110.30  3.000
 LW8  H9   C08  N05  107.58  3.000
 LW8  H13  C09  H12  107.54  3.000
 LW8  H13  C09  C10  109.65  3.000
 LW8  H12  C09  C10  108.00  3.000
 LW8  H13  C09  C04  110.33  3.000
 LW8  H12  C09  C04  110.95  3.000
 LW8  C10  C09  C04  110.30  3.000
 LW8  C12  C10  N11  106.10  3.000
 LW8  N11  C10  C09  123.58  3.000
 LW8  C12  C10  C09  130.28  3.000
 LW8  H15  N11  C14  122.57  3.000
 LW8  H15  N11  C10  126.04  3.000
 LW8  C14  N11  C10  111.36  3.000
 LW8  N13  C14  S15  127.92  3.000
 LW8  S15  C14  N11  127.71  3.000
 LW8  N13  C14  N11  104.37  3.000
 LW8  H16  N13  C12  125.39  3.000
 LW8  H16  N13  C14  123.31  3.000
 LW8  C12  N13  C14  111.29  3.000
 LW8  H14  C12  N13  122.64  3.000
 LW8  H14  C12  C10  130.48  3.000
 LW8  N13  C12  C10  106.88  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
 LW8  CONST_01  C14  N13  C12  C10     0.00   0.0  0
 LW8  CONST_02  N13  C14  N11  C10     0.00   0.0  0
 LW8  CONST_03  N13  C12  C10  N11     0.00   0.0  0
 LW8  CONST_04  C12  N13  C14  N11     0.00   0.0  0
 LW8  CONST_05  C12  C10  N11  C14     0.00   0.0  0
 LW8  CONST_06  S15  C14  N11  C10   180.00   0.0  0
 LW8  CONST_07  C12  N13  C14  S15   180.00   0.0  0
 LW8  CONST_08  H16  N13  C12  C10   180.00   0.0  0
 LW8  CONST_09  H15  N11  C14  N13   180.00   0.0  0
 LW8  CONST_10  H1   O01  C02  O03     0.00   0.0  0
 LW8  Var_01    C12  C10  C09  C04  -104.85  30.0  3
 LW8  Var_02    H9   C08  N05  C04   177.59  30.0  3
 LW8  Var_03    H3   C06  N05  C04    54.70  30.0  3
 LW8  Var_04    H6   C07  N05  C04   -52.77  30.0  3

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
 LW8  chir_01  C04  C09  N05  C02  positiv

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
 LW8  plan-1  C09  0.020
 LW8  plan-1  C10  0.020
 LW8  plan-1  N11  0.020
 LW8  plan-1  C14  0.020
 LW8  plan-1  S15  0.020
 LW8  plan-1  N13  0.020
 LW8  plan-1  C12  0.020
 LW8  plan-1  H14  0.020
 LW8  plan-1  H15  0.020
 LW8  plan-1  H16  0.020
 LW8  plan-2  O01  0.020
 LW8  plan-2  C02  0.020
 LW8  plan-2  O03  0.020
 LW8  plan-2  C04  0.020
 LW8  plan-2  H1   0.020

