# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:33:11 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(\C(O)=O)=C(/C=C/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
 1UC  1UC  '(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid'  ligand  20  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1UC
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
 1UC  O3   O  OH1   0  -0.615   1.2496  -1.7482   0.7587
 1UC  C6   C  C     0   0.498   0.0861  -1.3992   0.2028
 1UC  O4   O  O     0  -0.449  -0.7570  -2.2155  -0.0897
 1UC  C2   C  C     0  -0.139  -0.0463   0.0511   0.0448
 1UC  C    C  C     0   0.315   1.0872   0.8485   0.0174
 1UC  C1   C  C     0   0.475   2.4578   0.2638  -0.2522
 1UC  O1   O  O     0  -0.399   2.7227  -0.2672  -1.2939
 1UC  O    O  OH1   0  -0.570   3.2928   0.5133   0.7329
 1UC  N    N  NH2   0  -0.788   1.1020   2.1688   0.1059
 1UC  C3   C  C1    0  -0.220  -1.3434   0.6541  -0.0652
 1UC  C4   C  C1    0  -0.358  -2.5737   0.1085   0.0612
 1UC  C5   C  C1    0   0.131  -3.7212   0.9719  -0.1192
 1UC  O2   O  O     0  -0.431  -4.8817   0.6214  -0.0227
 1UC  H1   H  HOH1  0   0.487   1.3488  -2.7116   0.7466
 1UC  H4   H  HOH1  0   0.500   4.1834   0.1938   0.5173
 1UC  H5   H  HNH2  0   0.434   0.2695   2.7095   0.2773
 1UC  H6   H  HNH2  0   0.435   1.9397   2.7046  -0.0537
 1UC  H8   H  H     0   0.251  -1.3440   1.7146  -0.3043
 1UC  H10  H  H     0   0.265  -2.7455  -0.9336   0.2898
 1UC  H12  H  H     0   0.180  -3.4746   2.0246  -0.3581

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
 1UC  O4  C6   double  1.209  0.020  1.209
 1UC  C6  O3   single  1.336  0.020  1.336
 1UC  C6  C2   single  1.465  0.020  1.465
 1UC  O1  C1   double  1.199  0.020  1.199
 1UC  C5  C4   single  1.447  0.020  1.447
 1UC  C5  O2   double  1.216  0.020  1.216
 1UC  C4  C3   double  1.352  0.020  1.352
 1UC  C2  C3   single  1.435  0.020  1.435
 1UC  C2  C    double  1.386  0.020  1.386
 1UC  C1  C    single  1.514  0.020  1.514
 1UC  C1  O    single  1.315  0.020  1.315
 1UC  C   N    single  1.323  0.020  1.323
 1UC  O3  H1   single  0.850  0.020  0.980
 1UC  O   H4   single  0.850  0.020  0.980
 1UC  N   H5   single  0.860  0.020  1.020
 1UC  N   H6   single  0.860  0.020  1.020
 1UC  C3  H8   single  0.930  0.020  1.080
 1UC  C4  H10  single  0.930  0.020  1.080
 1UC  C5  H12  single  0.930  0.020  1.080

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
 1UC  H1   O3  C6  110.12  3.000
 1UC  C2   C6  O4  125.39  3.000
 1UC  C2   C6  O3  112.48  3.000
 1UC  O4   C6  O3  122.10  3.000
 1UC  C3   C2  C   119.74  3.000
 1UC  C    C2  C6  119.85  3.000
 1UC  C3   C2  C6  120.41  3.000
 1UC  N    C   C1  112.77  3.000
 1UC  N    C   C2  125.57  3.000
 1UC  C1   C   C2  121.43  3.000
 1UC  O    C1  O1  126.48  3.000
 1UC  O    C1  C   111.59  3.000
 1UC  O1   C1  C   121.72  3.000
 1UC  H4   O   C1  110.72  3.000
 1UC  H6   N   H5  115.39  3.000
 1UC  H6   N   C   121.97  3.000
 1UC  H5   N   C   122.53  3.000
 1UC  H8   C3  C4  114.44  3.000
 1UC  H8   C3  C2  115.30  3.000
 1UC  C4   C3  C2  130.25  3.000
 1UC  H10  C4  C5  118.40  3.000
 1UC  H10  C4  C3  123.62  3.000
 1UC  C5   C4  C3  117.98  3.000
 1UC  H12  C5  O2  120.24  3.000
 1UC  H12  C5  C4  114.68  3.000
 1UC  O2   C5  C4  125.08  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
 1UC  CONST_01  H1  O3  C6  O4     0.00   0.0  0
 1UC  CONST_02  H4  O   C1  C    180.00   0.0  0
 1UC  Var_01    C1  C   C2  C6    17.83   0.0  2
 1UC  Var_02    C5  C4  C3  C2  -179.34   0.0  2
 1UC  Var_03    C4  C3  C2  C6     6.22  30.0  2
 1UC  Var_04    O1  C1  C   C2    62.86  30.0  2
 1UC  Var_05    O2  C5  C4  C3  -179.27  30.0  2
 1UC  Var_06    H5  N   C   C2     5.03  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
 1UC  plan-1  O3   0.020
 1UC  plan-1  C6   0.020
 1UC  plan-1  O4   0.020
 1UC  plan-1  C2   0.020
 1UC  plan-1  H1   0.020
 1UC  plan-2  C    0.020
 1UC  plan-2  C1   0.020
 1UC  plan-2  O1   0.020
 1UC  plan-2  O    0.020
 1UC  plan-2  H4   0.020
 1UC  plan-3  C4   0.020
 1UC  plan-3  C5   0.020
 1UC  plan-3  O2   0.020
 1UC  plan-3  H12  0.020
 1UC  plan-4  C2   0.020
 1UC  plan-4  C3   0.020
 1UC  plan-4  C4   0.020
 1UC  plan-4  C5   0.020
 1UC  plan-4  H8   0.020
 1UC  plan-4  H10  0.020
 1UC  plan-5  C6   0.020
 1UC  plan-5  C2   0.020
 1UC  plan-5  C    0.020
 1UC  plan-5  C1   0.020
 1UC  plan-5  N    0.020
 1UC  plan-5  C3   0.020

