# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:02:26 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  6  4  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.846  -0.5793   0.1836   1.2366
 OUT  C    C  C      0   0.476   0.0272   0.0215  -0.0257
 OUT  O1   O  O      0  -0.661   1.2736  -0.0732  -0.0357
 OUT  O2   O  OC    -1  -0.660  -0.7360   0.0323  -1.0154
 OUT  HN1  H  HNH2   0   0.345  -0.0479  -0.1664   2.0177
 OUT  HN2  H  HNH2   0   0.345  -1.5504  -0.0799   1.2863

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  1.410  0.020  1.410
 OUT  N  HN1  single  0.890  0.020  1.040
 OUT  N  HN2  single  0.890  0.020  1.040
 OUT  C  O1   deloc   1.250  0.020  1.250
 OUT  C  O2   deloc   1.250  0.020  1.250

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  112.29  3.000
 OUT  HN2  N  C    115.39  3.000
 OUT  HN1  N  C    115.30  3.000
 OUT  O2   C  O1   127.10  3.000
 OUT  O2   C  N    116.44  3.000
 OUT  O1   C  N    116.41  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  Var_01  HN1  N  C  O1  -24.62  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

