# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:57:52 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (2S)-(carbamoylamino)(hydroxy)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)N[C@@H](O)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
 UGC  UGC  '(2S)-(carbamoylamino)(hydroxy)ethanoic acid'  ligand  14  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UGC
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
 UGC  O3  O  OC    -1  -0.602  -2.6088   0.3846  -0.6217
 UGC  C3  C  C      0   0.368  -1.7169  -0.2333  -0.0009
 UGC  O4  O  O      0  -0.580  -1.7706  -1.3666   0.4909
 UGC  C2  C  CH1    0   0.077  -0.3868   0.5575   0.1613
 UGC  O2  O  OH1    0  -0.685  -0.5073   1.8023  -0.4628
 UGC  N2  N  NH1    0  -0.675   0.6968  -0.2272  -0.3597
 UGC  C1  C  C      0   0.670   1.9885  -0.0223   0.0147
 UGC  O1  O  O      0  -0.544   2.3118   0.7554   0.9056
 UGC  N1  N  NH2    0  -0.845   2.9076  -0.7361  -0.6977
 UGC  H2  H  HCH1   0   0.215  -0.1970   0.6994   1.2302
 UGC  H3  H  HOH1   0   0.430  -1.3993   1.7550  -0.8571
 UGC  H4  H  HNH1   0   0.386   0.5249  -0.7851  -1.1815
 UGC  H5  H  HNH2   0   0.392   2.6202  -1.5566  -1.2059
 UGC  H6  H  HNH2   0   0.392   3.8318  -0.7918  -0.3039

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
 UGC  N1  C1  single  1.364  0.020  1.364
 UGC  C1  N2  single  1.360  0.020  1.360
 UGC  C1  O1  double  1.226  0.020  1.226
 UGC  N2  C2  single  1.436  0.020  1.436
 UGC  C2  O2  single  1.398  0.020  1.398
 UGC  C2  C3  single  1.556  0.020  1.556
 UGC  O4  C3  deloc   1.237  0.020  1.237
 UGC  C3  O3  deloc   1.250  0.020  1.250
 UGC  C2  H2  single  0.970  0.020  1.090
 UGC  O2  H3  single  0.850  0.020  0.980
 UGC  N2  H4  single  0.860  0.020  1.020
 UGC  N1  H5  single  0.890  0.020  1.040
 UGC  N1  H6  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
 UGC  C2  C3  O4  117.48  3.000
 UGC  O4  C3  O3  128.28  3.000
 UGC  C2  C3  O3  114.23  3.000
 UGC  H2  C2  N2  107.11  3.000
 UGC  H2  C2  O2  109.60  3.000
 UGC  N2  C2  O2  112.94  3.000
 UGC  H2  C2  C3  108.41  3.000
 UGC  O2  C2  C3  109.42  3.000
 UGC  N2  C2  C3  109.25  3.000
 UGC  H3  O2  C2  102.47  3.000
 UGC  H4  N2  C1  118.01  3.000
 UGC  H4  N2  C2  118.01  3.000
 UGC  C1  N2  C2  122.31  3.000
 UGC  N1  C1  O1  122.25  3.000
 UGC  O1  C1  N2  123.09  3.000
 UGC  N1  C1  N2  114.65  3.000
 UGC  H6  N1  H5  114.49  3.000
 UGC  H6  N1  C1  116.32  3.000
 UGC  H5  N1  C1  119.84  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
 UGC  CONST_01  O1  C1  N2  C2    0.00  0.0  0
 UGC  CONST_02  N1  C1  N2  C2  180.00  0.0  0
 UGC  CONST_05  H4  N2  C1  O1  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UGC  chir_01  C2  N2  O2  C3  negativ

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
 UGC  plan-1  C2  0.020
 UGC  plan-1  N2  0.020
 UGC  plan-1  C1  0.020
 UGC  plan-1  O1  0.020
 UGC  plan-1  N1  0.020
 UGC  plan-1  H4  0.020
 UGC  plan-1  H5  0.020
 UGC  plan-1  H6  0.020
 UGC  plan-2  O3  0.020
 UGC  plan-2  C3  0.020
 UGC  plan-2  O4  0.020
 UGC  plan-2  C2  0.020

