# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:41:36 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(n1CCO[S](N)(=O)=O)[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
 1VQ  1VQ  '2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate'  ligand  26  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1VQ
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
 1VQ  S1   S  S      0   1.579   3.3127   0.2159  -0.2156
 1VQ  O1   O  OS     0  -0.637   4.2336   0.2077  -1.3223
 1VQ  O2   O  OS     0  -0.649   3.1013   1.4043   0.5770
 1VQ  O3   O  OC2    0  -0.572   1.9185  -0.1929  -0.9062
 1VQ  N1   N  NC2    0  -0.896   3.7215  -0.9803   0.8034
 1VQ  C1   C  CH2    0  -0.177   0.7533  -0.3090  -0.0826
 1VQ  C2   C  CH2    0  -0.369  -0.4130  -0.4821  -1.0413
 1VQ  N3   N  N      0  -0.444  -3.3178  -1.7161   0.6947
 1VQ  C3   C  CR5    0   0.410  -2.5148   0.2921   0.2137
 1VQ  C4   C  CR15   0  -0.129  -3.5342  -0.3960   0.8187
 1VQ  C5   C  CR5    0   0.483  -2.1888  -1.8486   0.0216
 1VQ  C6   C  CH3    0  -0.767  -1.5807  -3.1486  -0.3502
 1VQ  N2   N  NR5    0  -0.494  -1.6527  -0.6525  -0.3025
 1VQ  O4   O  O     -1  -0.396  -1.3440   2.1455  -0.3467
 1VQ  O5   O  O      0  -0.396  -3.2612   2.3633   0.5842
 1VQ  H1   H  HNC2   0   0.432   3.8345  -1.8932   0.3787
 1VQ  H2   H  HNC2   0   0.431   3.2113  -1.0089   1.6779
 1VQ  H3   H  HCH2   0   0.253   0.8409  -1.1791   0.5744
 1VQ  H4   H  HCH2   0   0.263   0.6209   0.5820   0.5325
 1VQ  H5   H  HCH2   0   0.308  -0.4981   0.3657  -1.7136
 1VQ  H6   H  HCH2   0   0.303  -0.2711  -1.3714  -1.6528
 1VQ  H7   H  HCR5   0   0.300  -4.3921   0.0080   1.3326
 1VQ  H8   H  HCH3   0   0.272  -0.5805  -3.2688   0.0684
 1VQ  H9   H  HCH3   0   0.286  -2.2057  -3.9511   0.0320
 1VQ  H10  H  HCH3   0   0.278  -1.5028  -3.2622  -1.4324
 1VQ  N4   N  N      1   0.329  -2.3581   1.6870   0.1402

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
 1VQ  O5  N4   double    1.212  0.020  1.212
 1VQ  O4  N4   single    1.215  0.020  1.215
 1VQ  N4  C3   single    1.406  0.020  1.406
 1VQ  C3  N2   aromatic  1.379  0.020  1.379
 1VQ  C3  C4   aromatic  1.371  0.020  1.371
 1VQ  C2  N2   single    1.453  0.020  1.453
 1VQ  C2  C1   single    1.520  0.020  1.520
 1VQ  N2  C5   aromatic  1.350  0.020  1.350
 1VQ  C4  N3   aromatic  1.343  0.020  1.343
 1VQ  C5  N3   aromatic  1.321  0.020  1.321
 1VQ  C5  C6   single    1.483  0.020  1.483
 1VQ  C1  O3   single    1.432  0.020  1.432
 1VQ  O3  S1   single    1.609  0.020  1.609
 1VQ  N1  S1   single    1.624  0.020  1.624
 1VQ  S1  O2   deloc     1.444  0.020  1.444
 1VQ  S1  O1   deloc     1.440  0.020  1.440
 1VQ  N1  H1   single    0.890  0.020  1.040
 1VQ  N1  H2   single    0.890  0.020  1.040
 1VQ  C1  H3   single    0.970  0.020  1.090
 1VQ  C1  H4   single    0.970  0.020  1.090
 1VQ  C2  H5   single    0.970  0.020  1.090
 1VQ  C2  H6   single    0.970  0.020  1.090
 1VQ  C4  H7   single    0.930  0.020  1.080
 1VQ  C6  H8   single    0.970  0.020  1.090
 1VQ  C6  H9   single    0.970  0.020  1.090
 1VQ  C6  H10  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
 1VQ  N1   S1  O3  107.48  3.000
 1VQ  N1   S1  O2  107.38  3.000
 1VQ  O3   S1  O2  108.53  3.000
 1VQ  O2   S1  O1  121.35  3.000
 1VQ  N1   S1  O1  108.49  3.000
 1VQ  O3   S1  O1  102.88  3.000
 1VQ  C1   O3  S1  118.63  3.000
 1VQ  H2   N1  H1  113.12  3.000
 1VQ  H2   N1  S1  115.84  3.000
 1VQ  H1   N1  S1  115.39  3.000
 1VQ  H4   C1  H3  108.71  3.000
 1VQ  H4   C1  C2  110.84  3.000
 1VQ  H3   C1  C2  110.47  3.000
 1VQ  H4   C1  O3  110.91  3.000
 1VQ  H3   C1  O3  110.17  3.000
 1VQ  C2   C1  O3  105.72  3.000
 1VQ  H6   C2  H5  107.48  3.000
 1VQ  H6   C2  N2  107.52  3.000
 1VQ  H5   C2  N2  109.85  3.000
 1VQ  H6   C2  C1  110.33  3.000
 1VQ  H5   C2  C1  111.22  3.000
 1VQ  N2   C2  C1  110.32  3.000
 1VQ  C5   N3  C4  106.46  3.000
 1VQ  N2   C3  C4  106.64  3.000
 1VQ  C4   C3  N4  127.17  3.000
 1VQ  N2   C3  N4  126.19  3.000
 1VQ  H7   C4  C3  127.87  3.000
 1VQ  H7   C4  N3  122.70  3.000
 1VQ  C3   C4  N3  109.43  3.000
 1VQ  N2   C5  C6  123.62  3.000
 1VQ  C6   C5  N3  124.49  3.000
 1VQ  N2   C5  N3  111.88  3.000
 1VQ  H10  C6  H9  108.25  3.000
 1VQ  H10  C6  H8  107.68  3.000
 1VQ  H9   C6  H8  108.12  3.000
 1VQ  H10  C6  C5  111.68  3.000
 1VQ  H9   C6  C5  108.87  3.000
 1VQ  H8   C6  C5  112.11  3.000
 1VQ  C5   N2  C3  105.59  3.000
 1VQ  C5   N2  C2  124.37  3.000
 1VQ  C3   N2  C2  130.04  3.000
 1VQ  O5   N4  O4  123.92  3.000
 1VQ  O4   N4  C3  119.25  3.000
 1VQ  O5   N4  C3  116.83  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
 1VQ  CONST_01  N2  C3  C4  N3     0.00   0.0  0
 1VQ  CONST_02  C3  N2  C5  N3     0.00   0.0  0
 1VQ  CONST_03  C5  N3  C4  C3     0.00   0.0  0
 1VQ  CONST_04  C5  N2  C3  C4     0.00   0.0  0
 1VQ  CONST_05  N2  C5  N3  C4     0.00   0.0  0
 1VQ  CONST_06  C4  C3  N2  C2   180.00   0.0  0
 1VQ  CONST_07  N3  C5  N2  C2   180.00   0.0  0
 1VQ  CONST_08  N4  C3  C4  N3   180.00   0.0  0
 1VQ  CONST_09  C5  N2  C3  N4   180.00   0.0  0
 1VQ  CONST_10  C6  C5  N2  C3   180.00   0.0  0
 1VQ  CONST_11  C6  C5  N3  C4   180.00   0.0  0
 1VQ  CONST_12  H7  C4  N3  C5   180.00   0.0  0
 1VQ  CONST_13  O5  N4  C3  C4     0.00   0.0  0
 1VQ  CONST_14  O4  N4  C3  C4   180.00   0.0  0
 1VQ  CONST_15  O5  N4  C3  N2   180.00   0.0  0
 1VQ  CONST_16  O4  N4  C3  N2     0.00   0.0  0
 1VQ  Var_01    C3  N2  C2  C1    85.38  30.0  2
 1VQ  Var_02    H8  C6  C5  N3  -120.36  30.0  2
 1VQ  Var_03    N2  C2  C1  O3   178.23  30.0  1
 1VQ  Var_04    C2  C1  O3  S1   171.25  30.0  1
 1VQ  Var_05    H1  N1  S1  O1   -51.38  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
 1VQ  plan-1  C2  0.020
 1VQ  plan-1  N3  0.020
 1VQ  plan-1  C3  0.020
 1VQ  plan-1  C4  0.020
 1VQ  plan-1  C5  0.020
 1VQ  plan-1  C6  0.020
 1VQ  plan-1  N2  0.020
 1VQ  plan-1  H7  0.020
 1VQ  plan-1  N4  0.020
 1VQ  plan-2  C3  0.020
 1VQ  plan-2  O4  0.020
 1VQ  plan-2  O5  0.020
 1VQ  plan-2  N4  0.020

