# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 02:16:59 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2Z)-2-amino-3-hydroxyprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=C\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
 A0G  A0G  '(2Z)-2-amino-3-hydroxyprop-2-enoic acid'  L-peptide  12  7  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0G
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
 A0G  CCC  C  C     0   0.478  -1.0726  -0.2616   0.0087
 A0G  O    O  O     0  -0.324  -1.3829  -1.4254  -0.1315
 A0G  CCB  C  C     0   0.077   0.3038   0.2510   0.0561
 A0G  NCA  N  NH2   0  -0.837   0.5110   1.6280   0.2315
 A0G  CEU  C  C1    0  -0.019   1.2924  -0.6579   0.0101
 A0G  OEV  O  OH1   0  -0.631   2.5777  -0.2759   0.0551
 A0G  H31  H  H     0   0.250   1.0772  -1.7174  -0.0410
 A0G  OXT  O  OH1   0  -0.696  -1.9731   0.7111   0.1251
 A0G  HXT  H  HOH1  0   0.462  -2.8645   0.3364   0.0736
 A0G  H2   H  HNH2  0   0.384  -0.0644   2.1945  -0.3752
 A0G  H1   H  HOH1  0   0.485   3.1546  -1.0437   0.0008
 A0G  H3   H  HNH2  0   0.371   1.4747   1.8911   0.0840

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
 A0G  CCC  O    double  1.213  0.020  1.213
 A0G  CCC  CCB  single  1.470  0.020  1.470
 A0G  CCB  NCA  single  1.404  0.020  1.404
 A0G  CCB  CEU  double  1.344  0.020  1.344
 A0G  CEU  OEV  single  1.342  0.020  1.342
 A0G  CEU  H31  single  0.930  0.020  1.080
 A0G  CCC  OXT  single  1.331  0.020  1.331
 A0G  OXT  HXT  single  0.850  0.020  0.980
 A0G  NCA  H2   single  0.890  0.020  1.040
 A0G  OEV  H1   single  0.850  0.020  0.980
 A0G  NCA  H3   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
 A0G  OXT  CCC  CCB  112.09  3.000
 A0G  OXT  CCC  O    122.58  3.000
 A0G  CCB  CCC  O    125.33  3.000
 A0G  CEU  CCB  NCA  124.01  3.000
 A0G  CEU  CCB  CCC  116.87  3.000
 A0G  NCA  CCB  CCC  118.98  3.000
 A0G  H3   NCA  H2   108.05  3.000
 A0G  H3   NCA  CCB  112.22  3.000
 A0G  H2   NCA  CCB  113.02  3.000
 A0G  H31  CEU  OEV  118.08  3.000
 A0G  H31  CEU  CCB  121.17  3.000
 A0G  OEV  CEU  CCB  120.73  3.000
 A0G  H1   OEV  CEU  110.21  3.000
 A0G  HXT  OXT  CCC  109.60  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
 A0G  CONST_01  HXT  OXT  CCC  O       0.00   0.0  0
 A0G  Var_01    OEV  CEU  CCB  CCC  -179.66   0.0  2
 A0G  Var_02    NCA  CCB  CCC  O    -179.64  30.0  2
 A0G  Var_03    H2   NCA  CCB  CCC   -47.22  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
 A0G  plan-1  CCC  0.020
 A0G  plan-1  O    0.020
 A0G  plan-1  CCB  0.020
 A0G  plan-1  OXT  0.020
 A0G  plan-1  HXT  0.020
 A0G  plan-2  CCC  0.020
 A0G  plan-2  CCB  0.020
 A0G  plan-2  NCA  0.020
 A0G  plan-2  CEU  0.020
 A0G  plan-2  OEV  0.020
 A0G  plan-2  H31  0.020

