# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 23:31:02 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(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
 OUT  OUT  'carbamic acid            '  ligand  7  4  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OUT
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
 OUT  N    N  NH2   0  -0.808  -0.5699  -0.0335   1.1862
 OUT  C    C  C     0   0.649   0.0751   0.0124   0.0119
 OUT  O1   O  O     0  -0.523   1.2831   0.0406  -0.1237
 OUT  O2   O  OH1   0  -0.618  -0.7797   0.0109  -1.0183
 OUT  HN1  H  HNH2  0   0.409  -0.0459   0.0236   2.0414
 OUT  HN2  H  HNH2  0   0.408  -1.5725   0.0066   1.2466
 OUT  HXT  H  HOH1  0   0.482  -0.2762   0.0317  -1.8422

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
 OUT  N   C    single  1.341  0.020  1.341
 OUT  N   HN1  single  0.860  0.020  1.020
 OUT  N   HN2  single  0.860  0.020  1.020
 OUT  C   O1   double  1.216  0.020  1.216
 OUT  C   O2   single  1.339  0.020  1.339
 OUT  O2  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
 OUT  HN2  N   HN1  117.83  3.000
 OUT  HN2  N   C    122.08  3.000
 OUT  HN1  N   C    119.52  3.000
 OUT  O2   C   O1   123.26  3.000
 OUT  O2   C   N    111.52  3.000
 OUT  O1   C   N    125.21  3.000
 OUT  HXT  O2  C    108.88  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
 OUT  CONST_01  HXT  O2  C  N   180.00   0.0  0
 OUT  Var_01    HN1  N   C  O1    4.62  30.0  2

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
 OUT  plan-1  N    0.020
 OUT  plan-1  C    0.020
 OUT  plan-1  O1   0.020
 OUT  plan-1  O2   0.020
 OUT  plan-1  HXT  0.020

