# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 20:03:27 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2E)-3-hydroxy-2-iminopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=N)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
 MH6  MH6  '(2E)-3-hydroxy-2-iminopropanoic acid'  peptide  12  7  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MH6
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
 MH6  N    N  N     0  -0.523   0.4415   1.5683   0.0310
 MH6  CA   C  C     0   0.051   0.2704   0.3202   0.0340
 MH6  C    C  C     0   0.532  -1.1348  -0.2216   0.0261
 MH6  CB   C  CH2   0  -0.189   1.3471  -0.7301   0.0425
 MH6  OG   O  OH1   0  -0.669   2.5883  -0.0861   0.0723
 MH6  O    O  O     0  -0.423  -1.3640  -1.4053   0.0303
 MH6  OXT  O  OH1   0  -0.573  -2.0560   0.7193   0.0130
 MH6  H    H  H     0   0.357   1.4358   1.7922   0.0344
 MH6  HB2  H  HCH2  0   0.237   1.1934  -1.3834   0.9112
 MH6  HB3  H  HCH2  0   0.241   1.2235  -1.3620  -0.8461
 MH6  HXT  H  HOH1  0   0.488  -2.9378   0.3164   0.0093
 MH6  HG   H  HOH1  0   0.471   3.2786  -0.7461  -0.0359

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
 MH6  N    CA   double  1.458  0.019  1.458
 MH6  CA   C    single  1.525  0.021  1.525
 MH6  CA   CB   single  1.530  0.020  1.530
 MH6  C    O    double  1.231  0.020  1.231
 MH6  C    OXT  single  1.317  0.020  1.317
 MH6  CB   OG   single  1.399  0.020  1.399
 MH6  N    H    single  0.860  0.020  0.860
 MH6  CB   HB2  single  0.970  0.020  1.090
 MH6  CB   HB3  single  0.970  0.020  1.090
 MH6  OXT  HXT  single  0.850  0.020  0.980
 MH6  OG   HG   single  0.850  0.020  0.980

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
 MH6  H    N    CA   114.00  3.000
 MH6  CB   CA   C    110.10  1.900
 MH6  CB   CA   N    110.50  1.700
 MH6  C    CA   N    111.00  2.800
 MH6  OXT  C    O    124.65  3.000
 MH6  OXT  C    CA   113.31  3.000
 MH6  O    C    CA   120.80  1.700
 MH6  HB3  CB   HB2  106.39  3.000
 MH6  HB3  CB   OG   112.48  3.000
 MH6  HB2  CB   OG   112.42  3.000
 MH6  HB3  CB   CA   108.47  3.000
 MH6  HB2  CB   CA   108.65  3.000
 MH6  OG   CB   CA   108.29  3.000
 MH6  HG   OG   CB   108.59  3.000
 MH6  HXT  OXT  C    109.84  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
 MH6  CONST_01  HXT  OXT  C   CA   180.00   0.0  0
 MH6  Var_01    O    C    CA  N   -179.90  30.0  2
 MH6  Var_02    OG   CB   CA  N      1.11  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
 MH6  plan-1  CA   0.020
 MH6  plan-1  C    0.020
 MH6  plan-1  O    0.020
 MH6  plan-1  OXT  0.020
 MH6  plan-1  HXT  0.020
 MH6  plan-2  N    0.020
 MH6  plan-2  CA   0.020
 MH6  plan-2  C    0.020
 MH6  plan-2  CB   0.020
 MH6  plan-2  H    0.020

