# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:10:41 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  18  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  OC    -1  -0.818   1.1945  -1.7576   0.9009
 1UC  C6   C  C      0   0.280   0.2075  -1.4087   0.2190
 1UC  O4   O  O      0  -0.529  -0.6347  -2.1806  -0.2872
 1UC  C2   C  C      0  -0.038  -0.0039   0.0795   0.0552
 1UC  C    C  C      0   0.124   1.1209   0.9005   0.0682
 1UC  C1   C  C      0   0.396   2.5469   0.3503  -0.0744
 1UC  O1   O  O      0  -0.484   2.7593  -0.2638  -1.1290
 1UC  O    O  OC    -1  -0.640   3.3477   0.6839   0.8137
 1UC  N    N  NH2    0  -0.763   1.1046   2.2321   0.1053
 1UC  C3   C  C1     0  -0.249  -1.2958   0.6462  -0.0325
 1UC  C4   C  C1     0  -0.352  -2.5305   0.0534  -0.0345
 1UC  C5   C  C1     0   0.097  -3.6903   0.8841  -0.1042
 1UC  O2   O  O      0  -0.512  -4.8569   0.5061  -0.1194
 1UC  H5   H  HNH2   0   0.404   0.2686   2.7718   0.2495
 1UC  H6   H  HNH2   0   0.384   1.9691   2.7419   0.1666
 1UC  H8   H  H      0   0.236  -1.3426   1.7328  -0.1051
 1UC  H10  H  H      0   0.247  -2.6466  -1.0199   0.0151
 1UC  H12  H  H      0   0.217  -3.4677   1.9696  -0.1770

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   deloc   1.250  0.020  1.250
 1UC  C6  O3   deloc   1.249  0.020  1.249
 1UC  C6  C2   single  1.512  0.020  1.512
 1UC  O1  C1   deloc   1.239  0.020  1.239
 1UC  C5  C4   single  1.428  0.020  1.428
 1UC  C5  O2   double  1.226  0.020  1.226
 1UC  C4  C3   double  1.370  0.020  1.370
 1UC  C2  C3   single  1.414  0.020  1.414
 1UC  C2  C    double  1.393  0.020  1.393
 1UC  C1  C    single  1.535  0.020  1.535
 1UC  C1  O    deloc   1.241  0.020  1.241
 1UC  C   N    single  1.332  0.020  1.332
 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  C2   C6  O4  118.03  3.000
 1UC  C2   C6  O3  116.39  3.000
 1UC  O4   C6  O3  125.53  3.000
 1UC  C3   C2  C   120.16  3.000
 1UC  C    C2  C6  117.80  3.000
 1UC  C3   C2  C6  121.94  3.000
 1UC  N    C   C1  111.85  3.000
 1UC  N    C   C2  125.43  3.000
 1UC  C1   C   C2  122.55  3.000
 1UC  O    C1  O1  129.17  3.000
 1UC  O    C1  C   115.88  3.000
 1UC  O1   C1  C   114.58  3.000
 1UC  H6   N   H5  115.72  3.000
 1UC  H6   N   C   119.87  3.000
 1UC  H5   N   C   123.41  3.000
 1UC  H8   C3  C4  113.12  3.000
 1UC  H8   C3  C2  116.30  3.000
 1UC  C4   C3  C2  130.58  3.000
 1UC  H10  C4  C5  119.51  3.000
 1UC  H10  C4  C3  121.79  3.000
 1UC  C5   C4  C3  118.70  3.000
 1UC  H12  C5  O2  119.42  3.000
 1UC  H12  C5  C4  114.14  3.000
 1UC  O2   C5  C4  126.42  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  Var_01  C1  C   C2  C6   14.00   0.0  2
 1UC  Var_02  C5  C4  C3  C2  178.53   0.0  2
 1UC  Var_03  C4  C3  C2  C6   -2.18  30.0  2
 1UC  Var_04  O1  C1  C   C2   59.79  30.0  2
 1UC  Var_05  O2  C5  C4  C3  179.75  30.0  2
 1UC  Var_06  H5  N   C   C2    8.35  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-2  C    0.020
 1UC  plan-2  C1   0.020
 1UC  plan-2  O1   0.020
 1UC  plan-2  O    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

