# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 14:13:36 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: methylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(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
 RGI  RGI  'methylcarbamic acid      '  peptide  10  5  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RGI
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
 RGI  C1    C  CH3   0  -0.504   1.9464   0.0123   0.0214
 RGI  C     C  C     0   0.672  -0.4812  -0.0889   0.0237
 RGI  O     O  O     0  -0.524  -0.5249  -1.3049   0.0338
 RGI  N     N  NH1   0  -0.630   0.6453   0.6349   0.0311
 RGI  OXT   O  OH1   0  -0.626  -1.5722   0.6887   0.0068
 RGI  H1C1  H  HCH3  0   0.238   2.0827  -0.6490   0.8772
 RGI  HA2   H  HCH3  0   0.236   2.1181  -0.5645  -0.8884
 RGI  HB3   H  HCH3  0   0.252   2.6984   0.7938   0.0752
 RGI  HA    H  HNH1  0   0.407   0.5861   1.6385  -0.0037
 RGI  HXT   H  HOH1  0   0.480  -2.3575   0.1269   0.0107

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
 RGI  C1   N     single  1.442  0.020  1.442
 RGI  C1   H1C1  single  0.970  0.020  1.090
 RGI  C1   HA2   single  0.970  0.020  1.090
 RGI  C1   HB3   single  0.970  0.020  1.090
 RGI  C    O     double  1.231  0.020  1.231
 RGI  C    N     single  1.339  0.020  1.339
 RGI  C    OXT   single  1.340  0.020  1.340
 RGI  N    HA    single  0.860  0.020  1.020
 RGI  OXT  HXT   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
 RGI  HB3   C1   HA2   108.23  3.000
 RGI  HB3   C1   H1C1  108.13  3.000
 RGI  HA2   C1   H1C1  108.32  3.000
 RGI  HB3   C1   N     108.28  3.000
 RGI  HA2   C1   N     112.08  3.000
 RGI  H1C1  C1   N     111.68  3.000
 RGI  OXT   C    N     111.80  3.000
 RGI  OXT   C    O     123.43  3.000
 RGI  N     C    O     124.78  3.000
 RGI  HA    N    C     119.31  3.000
 RGI  HA    N    C1    118.92  3.000
 RGI  C     N    C1    121.70  3.000
 RGI  HXT   OXT  C     108.93  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
 RGI  CONST_01  HXT   OXT  C  O     0.00   0.0  0
 RGI  Var_01    O     C    N  C1    1.45  30.0  2
 RGI  Var_02    H1C1  C1   N  C   -58.55  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
 RGI  plan-1  C    0.020
 RGI  plan-1  O    0.020
 RGI  plan-1  N    0.020
 RGI  plan-1  OXT  0.020
 RGI  plan-1  HXT  0.020

