# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:33:03 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(n1CCO)[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
 2MN  2MN  2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol  ligand  21  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2MN
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
 2MN  OHD   O  OH1    0  -0.664   2.9160  -2.0817  -0.1035
 2MN  CB6   C  CH2    0  -0.140   1.9430  -1.1869  -0.5801
 2MN  CB5   C  CH2    0  -0.365   1.3382  -0.5076   0.6393
 2MN  NC1   N  NR5    0  -0.486   0.3039   0.4422   0.2560
 2MN  CC3   C  CR5    0   0.478   0.5167   1.7578   0.0522
 2MN  CA5   C  CH3    0  -0.764   1.8349   2.4150   0.2261
 2MN  NC4   N  N      0  -0.446  -0.5899   2.3902  -0.3014
 2MN  CC5   C  CR15   0  -0.133  -1.5615   1.4642  -0.3312
 2MN  CC2   C  CR5    0   0.406  -1.0366   0.2423   0.0053
 2MN  NO    N  N      1   0.327  -1.7239  -0.9819   0.0748
 2MN  OB    O  O      0  -0.400  -2.9225  -0.9471  -0.1117
 2MN  OA    O  O     -1  -0.396  -1.1055  -2.0011   0.3067
 2MN  HHD   H  HOH1   0   0.462   3.3277  -2.5099  -0.8594
 2MN  HB6   H  HCH2   0   0.206   2.3744  -0.4248  -1.2415
 2MN  H6    H  HCH2   0   0.211   1.1562  -1.6959  -1.1475
 2MN  HB5   H  HCH2   0   0.291   0.9229  -1.2367   1.3281
 2MN  H5    H  HCH2   0   0.287   2.1048   0.0477   1.1772
 2MN  HA51  H  HCH3   0   0.277   2.1618   2.3852   1.2667
 2MN  HA52  H  HCH3   0   0.269   2.6114   1.9463  -0.3789
 2MN  HA53  H  HCH3   0   0.283   1.7506   3.4563  -0.0726
 2MN  HC5   H  HCR5   0   0.298  -2.5813   1.6984  -0.5926

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
 2MN  OHD  CB6   single    1.405  0.020  1.405
 2MN  OHD  HHD   single    0.850  0.020  0.980
 2MN  CB6  CB5   single    1.521  0.020  1.521
 2MN  CB6  HB6   single    0.970  0.020  1.090
 2MN  CB6  H6    single    0.970  0.020  1.090
 2MN  CB5  NC1   single    1.456  0.020  1.456
 2MN  CB5  HB5   single    0.970  0.020  1.090
 2MN  CB5  H5    single    0.970  0.020  1.090
 2MN  NC1  CC3   aromatic  1.348  0.020  1.348
 2MN  NC1  CC2   aromatic  1.378  0.020  1.378
 2MN  CC3  CA5   single    1.483  0.020  1.483
 2MN  CC3  NC4   aromatic  1.323  0.020  1.323
 2MN  CA5  HA51  single    0.970  0.020  1.090
 2MN  CA5  HA52  single    0.970  0.020  1.090
 2MN  CA5  HA53  single    0.970  0.020  1.090
 2MN  NC4  CC5   aromatic  1.343  0.020  1.343
 2MN  CC5  CC2   aromatic  1.372  0.020  1.372
 2MN  CC5  HC5   single    0.930  0.020  1.080
 2MN  CC2  NO    single    1.406  0.020  1.406
 2MN  NO   OB    double    1.213  0.020  1.213
 2MN  NO   OA    single    1.215  0.020  1.215

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
 2MN  HHD   OHD  CB6   108.27  3.000
 2MN  H6    CB6  HB6   107.03  3.000
 2MN  H6    CB6  CB5   109.71  3.000
 2MN  HB6   CB6  CB5   109.22  3.000
 2MN  H6    CB6  OHD   112.15  3.000
 2MN  HB6   CB6  OHD   111.99  3.000
 2MN  CB5   CB6  OHD   106.72  3.000
 2MN  H5    CB5  HB5   107.36  3.000
 2MN  H5    CB5  NC1   107.32  3.000
 2MN  HB5   CB5  NC1   109.48  3.000
 2MN  H5    CB5  CB6   110.11  3.000
 2MN  HB5   CB5  CB6   111.15  3.000
 2MN  NC1   CB5  CB6   111.27  3.000
 2MN  CC2   NC1  CC3   105.51  3.000
 2MN  CC2   NC1  CB5   130.12  3.000
 2MN  CC3   NC1  CB5   124.36  3.000
 2MN  NC4   CC3  CA5   124.26  3.000
 2MN  NC4   CC3  NC1   112.02  3.000
 2MN  CA5   CC3  NC1   123.71  3.000
 2MN  HA53  CA5  HA52  108.34  3.000
 2MN  HA53  CA5  HA51  108.15  3.000
 2MN  HA52  CA5  HA51  107.71  3.000
 2MN  HA53  CA5  CC3   108.87  3.000
 2MN  HA52  CA5  CC3   112.17  3.000
 2MN  HA51  CA5  CC3   111.47  3.000
 2MN  CC5   NC4  CC3   106.36  3.000
 2MN  HC5   CC5  CC2   127.93  3.000
 2MN  HC5   CC5  NC4   122.68  3.000
 2MN  CC2   CC5  NC4   109.39  3.000
 2MN  NO    CC2  CC5   126.92  3.000
 2MN  NO    CC2  NC1   126.36  3.000
 2MN  CC5   CC2  NC1   106.72  3.000
 2MN  OA    NO   OB    123.80  3.000
 2MN  OA    NO   CC2   119.43  3.000
 2MN  OB    NO   CC2   116.77  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
 2MN  CONST_01  CC5   NC4  CC3  NC1     0.00   0.0  0
 2MN  CONST_02  NC4   CC5  CC2  NC1     0.00   0.0  0
 2MN  CONST_03  CC5   CC2  NC1  CC3     0.00   0.0  0
 2MN  CONST_04  CC2   CC5  NC4  CC3     0.00   0.0  0
 2MN  CONST_05  CC2   NC1  CC3  NC4     0.00   0.0  0
 2MN  CONST_06  NC4   CC3  NC1  CB5   180.00   0.0  0
 2MN  CONST_07  CC5   CC2  NC1  CB5   180.00   0.0  0
 2MN  CONST_08  NO    CC2  NC1  CC3   180.00   0.0  0
 2MN  CONST_09  CC2   NC1  CC3  CA5   180.00   0.0  0
 2MN  CONST_10  CC5   NC4  CC3  CA5   180.00   0.0  0
 2MN  CONST_11  NO    CC2  CC5  NC4   180.00   0.0  0
 2MN  CONST_12  HC5   CC5  CC2  NC1   180.00   0.0  0
 2MN  CONST_13  OB    NO   CC2  NC1   180.00   0.0  0
 2MN  CONST_14  OA    NO   CC2  NC1     0.00   0.0  0
 2MN  CONST_15  OB    NO   CC2  CC5     0.00   0.0  0
 2MN  CONST_16  OA    NO   CC2  CC5   180.00   0.0  0
 2MN  Var_01    CC3   NC1  CB5  CB6   -93.51  30.0  2
 2MN  Var_02    HA51  CA5  CC3  NC1   -65.05  30.0  2
 2MN  Var_03    NC1   CB5  CB6  OHD  -179.65  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
 2MN  plan-1  CB5  0.020
 2MN  plan-1  NC1  0.020
 2MN  plan-1  CC3  0.020
 2MN  plan-1  CA5  0.020
 2MN  plan-1  NC4  0.020
 2MN  plan-1  CC5  0.020
 2MN  plan-1  CC2  0.020
 2MN  plan-1  NO   0.020
 2MN  plan-1  HC5  0.020
 2MN  plan-2  CC2  0.020
 2MN  plan-2  NO   0.020
 2MN  plan-2  OB   0.020
 2MN  plan-2  OA   0.020

