# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:44:22 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2Z)-2-amino-3-hydroxybut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/O)=C(/N)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
 MOZ  MOZ  '(2Z)-2-amino-3-hydroxybut-2-enoic acid'  peptide  14  8  .  2016-04-26  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MOZ
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
 MOZ  N    N  NH2    0  -0.846  118.2451  -3.4455  -3.8523
 MOZ  OG   O  OH1    0  -0.640  119.6836  -4.8211  -5.4648
 MOZ  CA   C  C      0  -0.147  117.6532  -4.6624  -4.3468
 MOZ  CB   C  C      0   0.356  118.4675  -5.3368  -5.1891
 MOZ  C    C  C      0   0.350  116.2685  -5.0447  -3.8817
 MOZ  O    O  O      0  -0.597  115.7084  -6.0440  -4.3860
 MOZ  C6   C  CH3    0  -0.738  118.2260  -6.6278  -5.8893
 MOZ  OXT  O  OC    -1  -0.611  115.7797  -4.3007  -3.0038
 MOZ  H    H  HNH2   0   0.350  117.6621  -2.6514  -4.0897
 MOZ  H2   H  HNH2   0   0.349  118.2710  -3.4574  -2.8397
 MOZ  H3   H  HOH1   0   0.444  119.6943  -3.9934  -4.9346
 MOZ  H62  H  HCH3   0   0.262  117.2620  -7.0414  -5.6213
 MOZ  H63  H  HCH3   0   0.235  118.2632  -6.4858  -6.9722
 MOZ  H61  H  HCH3   0   0.233  119.0103  -7.3458  -5.6383

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
 MOZ  C6  CB   single  1.488  0.020  1.488
 MOZ  OG  CB   single  1.349  0.020  1.349
 MOZ  CB  CA   double  1.521  0.033  1.521
 MOZ  CA  N    single  1.458  0.019  1.458
 MOZ  CA  C    single  1.525  0.021  1.525
 MOZ  O   C    deloc   1.231  0.020  1.231
 MOZ  C   OXT  deloc   1.250  0.020  1.250
 MOZ  N   H    single  0.860  0.020  0.860
 MOZ  N   H2   single  0.890  0.020  1.040
 MOZ  OG  H3   single  0.850  0.020  0.980
 MOZ  C6  H62  single  0.970  0.020  1.090
 MOZ  C6  H63  single  0.970  0.020  1.090
 MOZ  C6  H61  single  0.970  0.020  1.090

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
 MOZ  H2   N   H    104.96  3.000
 MOZ  H2   N   CA   110.10  3.000
 MOZ  H    N   CA   114.00  3.000
 MOZ  H3   OG  CB   102.79  3.000
 MOZ  C    CA  CB   110.50  1.500
 MOZ  C    CA  N    111.00  2.800
 MOZ  CB   CA  N    110.40  1.500
 MOZ  C6   CB  CA   128.91  3.000
 MOZ  CA   CB  OG   118.66  3.000
 MOZ  C6   CB  OG   112.44  3.000
 MOZ  OXT  C   O    125.67  3.000
 MOZ  OXT  C   CA   120.80  1.700
 MOZ  O    C   CA   120.80  1.700
 MOZ  H61  C6  H63  106.77  3.000
 MOZ  H61  C6  H62  109.35  3.000
 MOZ  H63  C6  H62  108.98  3.000
 MOZ  H61  C6  CB   110.21  3.000
 MOZ  H63  C6  CB   110.36  3.000
 MOZ  H62  C6  CB   111.07  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
 MOZ  Var_01  C6   CB  CA  N   179.36   0.0  2
 MOZ  Var_02  O    C   CA  N   174.50  30.0  2
 MOZ  Var_03  H62  C6  CB  OG  177.68  30.0  3
 MOZ  Var_04  H    N   CA  CB  121.95  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
 MOZ  plan-1  CA   0.020
 MOZ  plan-1  C    0.020
 MOZ  plan-1  O    0.020
 MOZ  plan-1  OXT  0.020
 MOZ  plan-2  N    0.020
 MOZ  plan-2  OG   0.020
 MOZ  plan-2  CA   0.020
 MOZ  plan-2  CB   0.020
 MOZ  plan-2  C    0.020
 MOZ  plan-2  C6   0.020

