# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:21:50 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: (2S)-amino(carbamoylamino)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](NC(N)=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
 UGY  UGY  '(2S)-amino(carbamoylamino)ethanoic acid'  peptide  15  9  .  2016-04-26  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UGY
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
 UGY  OXT  O  OC    -1  -0.597  40.9471  7.7660  0.2090
 UGY  C    C  C      0   0.408  42.1618  7.6643  0.4564
 UGY  O    O  O      0  -0.589  43.0785  8.4256  0.0968
 UGY  CA   C  CH1    0  -0.044  42.5500  6.4388  1.3330
 UGY  N    N  NH2    0  -0.804  41.9733  5.2409  0.7418
 UGY  NB   N  NH1    0  -0.660  43.9821  6.3505  1.4224
 UGY  CG   C  C      0   0.654  44.6110  5.5778  2.3338
 UGY  OE   O  O      0  -0.546  44.0113  4.8247  3.0984
 UGY  NE   N  NH2    0  -0.844  45.9791  5.6458  2.3145
 UGY  HA   H  HCH1   0   0.204  42.1498  6.6301  2.3409
 UGY  H    H  HNH2   0   0.336  41.9603  4.5003  1.4318
 UGY  H2   H  HNH2   0   0.333  41.0054  5.4435  0.5255
 UGY  H6   H  HNH1   0   0.377  44.4864  7.0244  0.8648
 UGY  H7   H  HNH2   0   0.385  46.4485  5.2770  3.1246
 UGY  H8   H  HNH2   0   0.386  46.4322  6.4456  1.9029

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
 UGY  O    C   deloc   1.231  0.020  1.231
 UGY  OXT  C   deloc   1.244  0.020  1.244
 UGY  C    CA  single  1.516  0.018  1.516
 UGY  N    CA  single  1.451  0.016  1.451
 UGY  CA   NB  single  1.438  0.020  1.438
 UGY  NB   CG  single  1.350  0.020  1.350
 UGY  CG   NE  single  1.370  0.020  1.370
 UGY  CG   OE  double  1.229  0.020  1.229
 UGY  CA   HA  single  0.970  0.020  1.090
 UGY  N    H   single  0.860  0.020  0.860
 UGY  N    H2  single  0.890  0.020  1.040
 UGY  NB   H6  single  0.860  0.020  1.020
 UGY  NE   H7  single  0.890  0.020  1.040
 UGY  NE   H8  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
 UGY  CA  C   O    120.80  2.100
 UGY  CA  C   OXT  114.84  3.000
 UGY  O   C   OXT  127.72  3.000
 UGY  HA  CA  NB   108.41  3.000
 UGY  HA  CA  N    111.77  3.000
 UGY  NB  CA  N    111.69  3.000
 UGY  HA  CA  C    106.75  3.000
 UGY  NB  CA  C    109.39  3.000
 UGY  N   CA  C    113.30  2.900
 UGY  H2  N   H    106.25  3.000
 UGY  H2  N   CA   107.52  3.000
 UGY  H   N   CA   114.00  3.000
 UGY  H6  NB  CG   121.48  3.000
 UGY  H6  NB  CA   114.97  3.000
 UGY  CG  NB  CA   122.76  3.000
 UGY  NE  CG  OE   121.76  3.000
 UGY  OE  CG  NB   122.90  3.000
 UGY  NE  CG  NB   115.29  3.000
 UGY  H8  NE  H7   114.22  3.000
 UGY  H8  NE  CG   119.63  3.000
 UGY  H7  NE  CG   115.86  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
 UGY  CONST_01  OE  CG  NB  CA    0.00  0.0  0
 UGY  CONST_02  NE  CG  NB  CA  180.00  0.0  0
 UGY  CONST_03  H6  NB  CG  OE  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
 UGY  chir_01  CA  C  N  NB  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
 UGY  plan-1  CA   0.020
 UGY  plan-1  NB   0.020
 UGY  plan-1  CG   0.020
 UGY  plan-1  OE   0.020
 UGY  plan-1  NE   0.020
 UGY  plan-1  H6   0.020
 UGY  plan-1  H7   0.020
 UGY  plan-1  H8   0.020
 UGY  plan-2  OXT  0.020
 UGY  plan-2  C    0.020
 UGY  plan-2  O    0.020
 UGY  plan-2  CA   0.020

