# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:43:02 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  9  5  .  2022-03-23  2022-03-23
;
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  -0.494   1.9690   0.0073   0.0220
 RGI  C     C  C      0   0.495  -0.5017  -0.0271   0.0704
 RGI  O     O  O      0  -0.651  -0.4382  -1.2694   0.1905
 RGI  N     N  NH1    0  -0.651   0.7054   0.6807   0.1709
 RGI  OXT   O  OC    -1  -0.667  -1.5332   0.6614  -0.1009
 RGI  H1C1  H  HCH3   0   0.212   2.1141  -0.7374   0.8048
 RGI  HA2   H  HCH3   0   0.193   2.0954  -0.5039  -0.9401
 RGI  HB3   H  HCH3   0   0.216   2.7735   0.7366   0.1140
 RGI  HA    H  HNH1   0   0.347   0.6739   1.6143  -0.2045

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  1.440  0.020  1.440
 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     deloc   1.231  0.020  1.231
 RGI  C   N     single  1.403  0.020  1.403
 RGI  C   OXT   deloc   1.252  0.020  1.252
 RGI  N   HA    single  0.890  0.020  1.040

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   107.51  3.000
 RGI  HB3   C1  H1C1  107.36  3.000
 RGI  HA2   C1  H1C1  107.23  3.000
 RGI  HB3   C1  N     109.04  3.000
 RGI  HA2   C1  N     114.19  3.000
 RGI  H1C1  C1  N     111.23  3.000
 RGI  OXT   C   N     116.19  3.000
 RGI  OXT   C   O     126.99  3.000
 RGI  N     C   O     116.80  3.000
 RGI  HA    N   C     114.47  3.000
 RGI  HA    N   C1    115.01  3.000
 RGI  C     N   C1    120.79  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  Var_01  O     C   N  C1   17.69  30.0  2
 RGI  Var_02  H1C1  C1  N  C   -62.95  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

