# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:18:58 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc(NC(=O)/C=C/C(O)=O)c1
#
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
 0RZ  0RZ  '(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid'  ligand  27  17  .  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_0RZ
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
 0RZ  OAB  O  O     0  -0.433  -5.4209   1.1470  -0.0825
 0RZ  CAM  C  C     0   0.541  -5.0721  -0.0079  -0.0954
 0RZ  OAE  O  OH1   0  -0.592  -5.9070  -1.0348  -0.1482
 0RZ  CAF  C  C1    0  -0.330  -3.6638  -0.4655  -0.0548
 0RZ  CAG  C  C1    0  -0.332  -2.6654   0.4100  -0.0006
 0RZ  CAO  C  C     0   0.575  -1.2500  -0.0471   0.0362
 0RZ  OAD  O  O     0  -0.456  -0.9431  -1.2260   0.0275
 0RZ  NAL  N  NH1   0  -0.766  -0.3691   0.9816   0.0769
 0RZ  CAP  C  CR6   0   0.402   1.0276   0.9525   0.0881
 0RZ  CAK  C  CR16  0  -0.343   1.7865  -0.2145   0.1212
 0RZ  CAI  C  CR16  0  -0.344   1.6777   2.1897   0.0669
 0RZ  CAH  C  CR16  0  -0.229   3.0577   2.2555   0.0729
 0RZ  CAJ  C  CR16  0  -0.303   3.8177   1.0944   0.0856
 0RZ  CAQ  C  CR6   0  -0.019   3.1769  -0.1396   0.1035
 0RZ  CAN  C  C     0   0.490   3.9334  -1.4329   0.1381
 0RZ  OAC  O  O     0  -0.480   3.4361  -2.4436   0.6156
 0RZ  NAA  N  NH2   0  -0.810   5.1711  -1.4035  -0.3772
 0RZ  H1   H  HOH1  0   0.487  -6.8247  -0.7237  -0.1740
 0RZ  H2   H  H     0   0.298  -3.4746  -1.5319  -0.0714
 0RZ  H3   H  H     0   0.297  -2.8668   1.4756   0.0154
 0RZ  H4   H  HNH1  0   0.427  -0.7682   1.9086   0.0759
 0RZ  H5   H  HCR6  0   0.287   1.3117  -1.1808   0.1514
 0RZ  H6   H  HCR6  0   0.281   1.0959   3.1037   0.0478
 0RZ  H7   H  HCR6  0   0.270   3.5450   3.2212   0.0694
 0RZ  H8   H  HCR6  0   0.263   4.8968   1.1705   0.1066
 0RZ  H9   H  HNH2  0   0.413   5.5134  -0.6223  -0.9090
 0RZ  H10  H  HNH2  0   0.406   5.7099  -2.2532  -0.4236

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
 0RZ  OAB  CAM  double    1.207  0.020  1.207
 0RZ  OAE  CAM  single    1.325  0.020  1.325
 0RZ  CAM  CAF  single    1.481  0.020  1.481
 0RZ  CAF  CAG  double    1.329  0.020  1.329
 0RZ  CAG  CAO  single    1.488  0.020  1.488
 0RZ  CAO  NAL  single    1.355  0.020  1.355
 0RZ  CAO  OAD  double    1.218  0.020  1.218
 0RZ  NAL  CAP  single    1.397  0.020  1.397
 0RZ  CAP  CAK  aromatic  1.392  0.020  1.392
 0RZ  CAP  CAI  aromatic  1.398  0.020  1.398
 0RZ  CAK  CAQ  aromatic  1.393  0.020  1.393
 0RZ  NAA  CAN  single    1.341  0.020  1.341
 0RZ  CAI  CAH  aromatic  1.382  0.020  1.382
 0RZ  CAQ  CAN  single    1.499  0.020  1.499
 0RZ  CAQ  CAJ  aromatic  1.391  0.020  1.391
 0RZ  CAN  OAC  double    1.223  0.020  1.223
 0RZ  CAH  CAJ  aromatic  1.388  0.020  1.388
 0RZ  OAE  H1   single    0.850  0.020  0.980
 0RZ  CAF  H2   single    0.930  0.020  1.080
 0RZ  CAG  H3   single    0.930  0.020  1.080
 0RZ  NAL  H4   single    0.860  0.020  1.020
 0RZ  CAK  H5   single    0.930  0.020  1.080
 0RZ  CAI  H6   single    0.930  0.020  1.080
 0RZ  CAH  H7   single    0.930  0.020  1.080
 0RZ  CAJ  H8   single    0.930  0.020  1.080
 0RZ  NAA  H9   single    0.860  0.020  1.020
 0RZ  NAA  H10  single    0.860  0.020  1.020

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
 0RZ  CAF  CAM  OAE  111.15  3.000
 0RZ  CAF  CAM  OAB  124.77  3.000
 0RZ  OAE  CAM  OAB  124.08  3.000
 0RZ  H1   OAE  CAM  110.42  3.000
 0RZ  H2   CAF  CAG  121.19  3.000
 0RZ  H2   CAF  CAM  118.02  3.000
 0RZ  CAG  CAF  CAM  120.79  3.000
 0RZ  H3   CAG  CAO  118.57  3.000
 0RZ  H3   CAG  CAF  120.55  3.000
 0RZ  CAO  CAG  CAF  120.88  3.000
 0RZ  NAL  CAO  OAD  124.83  3.000
 0RZ  OAD  CAO  CAG  122.46  3.000
 0RZ  NAL  CAO  CAG  112.70  3.000
 0RZ  H4   NAL  CAP  114.49  3.000
 0RZ  H4   NAL  CAO  116.12  3.000
 0RZ  CAP  NAL  CAO  129.37  3.000
 0RZ  CAI  CAP  CAK  119.25  3.000
 0RZ  CAI  CAP  NAL  116.51  3.000
 0RZ  CAK  CAP  NAL  124.23  3.000
 0RZ  H5   CAK  CAQ  119.26  3.000
 0RZ  H5   CAK  CAP  120.82  3.000
 0RZ  CAQ  CAK  CAP  119.92  3.000
 0RZ  H6   CAI  CAH  119.75  3.000
 0RZ  H6   CAI  CAP  119.81  3.000
 0RZ  CAH  CAI  CAP  120.44  3.000
 0RZ  H7   CAH  CAJ  120.02  3.000
 0RZ  H7   CAH  CAI  119.50  3.000
 0RZ  CAJ  CAH  CAI  120.47  3.000
 0RZ  H8   CAJ  CAQ  121.45  3.000
 0RZ  H8   CAJ  CAH  119.17  3.000
 0RZ  CAQ  CAJ  CAH  119.36  3.000
 0RZ  CAN  CAQ  CAJ  122.24  3.000
 0RZ  CAJ  CAQ  CAK  120.53  3.000
 0RZ  CAN  CAQ  CAK  117.21  3.000
 0RZ  NAA  CAN  OAC  122.91  3.000
 0RZ  OAC  CAN  CAQ  121.11  3.000
 0RZ  NAA  CAN  CAQ  115.98  3.000
 0RZ  H10  NAA  H9   116.69  3.000
 0RZ  H10  NAA  CAN  119.53  3.000
 0RZ  H9   NAA  CAN  122.33  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
 0RZ  CONST_01  CAJ  CAQ  CAK  CAP     0.00   0.0  0
 0RZ  CONST_02  CAJ  CAH  CAI  CAP     0.00   0.0  0
 0RZ  CONST_03  CAH  CAI  CAP  CAK     0.00   0.0  0
 0RZ  CONST_04  CAH  CAJ  CAQ  CAK     0.00   0.0  0
 0RZ  CONST_05  CAQ  CAK  CAP  CAI     0.00   0.0  0
 0RZ  CONST_06  CAQ  CAJ  CAH  CAI     0.00   0.0  0
 0RZ  CONST_07  CAQ  CAK  CAP  NAL   180.00   0.0  0
 0RZ  CONST_08  CAH  CAI  CAP  NAL   180.00   0.0  0
 0RZ  CONST_09  CAN  CAQ  CAK  CAP   180.00   0.0  0
 0RZ  CONST_10  CAN  CAQ  CAJ  CAH   180.00   0.0  0
 0RZ  CONST_11  H7   CAH  CAI  CAP   180.00   0.0  0
 0RZ  CONST_12  H6   CAI  CAP  CAK   180.00   0.0  0
 0RZ  CONST_13  H8   CAJ  CAQ  CAK   180.00   0.0  0
 0RZ  CONST_14  H5   CAK  CAP  CAI   180.00   0.0  0
 0RZ  CONST_15  CAK  CAP  NAL  CAO     0.00   0.0  0
 0RZ  CONST_16  CAI  CAP  NAL  CAO   180.00   0.0  0
 0RZ  CONST_17  H4   NAL  CAP  CAK   180.00   0.0  0
 0RZ  CONST_18  CAP  NAL  CAO  CAG   180.00   0.0  0
 0RZ  CONST_19  CAP  NAL  CAO  OAD     0.00   0.0  0
 0RZ  CONST_20  H9   NAA  CAN  CAQ     0.00   0.0  0
 0RZ  CONST_21  H10  NAA  CAN  CAQ   180.00   0.0  0
 0RZ  CONST_22  H1   OAE  CAM  OAB     0.00   0.0  0
 0RZ  Var_01    NAA  CAN  CAQ  CAK   155.47  30.0  2
 0RZ  Var_02    CAO  CAG  CAF  CAM  -179.82   0.0  2
 0RZ  Var_03    CAG  CAF  CAM  OAB    -0.05  30.0  2
 0RZ  Var_04    NAL  CAO  CAG  CAF   179.40  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
 0RZ  plan-1  NAL  0.020
 0RZ  plan-1  CAP  0.020
 0RZ  plan-1  CAK  0.020
 0RZ  plan-1  CAI  0.020
 0RZ  plan-1  CAH  0.020
 0RZ  plan-1  CAJ  0.020
 0RZ  plan-1  CAQ  0.020
 0RZ  plan-1  CAN  0.020
 0RZ  plan-1  H5   0.020
 0RZ  plan-1  H6   0.020
 0RZ  plan-1  H7   0.020
 0RZ  plan-1  H8   0.020
 0RZ  plan-2  CAG  0.020
 0RZ  plan-2  CAO  0.020
 0RZ  plan-2  OAD  0.020
 0RZ  plan-2  NAL  0.020
 0RZ  plan-2  CAP  0.020
 0RZ  plan-2  H4   0.020
 0RZ  plan-3  CAQ  0.020
 0RZ  plan-3  CAN  0.020
 0RZ  plan-3  OAC  0.020
 0RZ  plan-3  NAA  0.020
 0RZ  plan-3  H9   0.020
 0RZ  plan-3  H10  0.020
 0RZ  plan-4  OAB  0.020
 0RZ  plan-4  CAM  0.020
 0RZ  plan-4  OAE  0.020
 0RZ  plan-4  CAF  0.020
 0RZ  plan-4  H1   0.020
 0RZ  plan-5  CAM  0.020
 0RZ  plan-5  CAF  0.020
 0RZ  plan-5  CAG  0.020
 0RZ  plan-5  CAO  0.020
 0RZ  plan-5  H2   0.020
 0RZ  plan-5  H3   0.020

