# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 04:39:03 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  26  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  -0.592  -5.3499   1.2874  -0.0979
 0RZ  CAM  C  C      0   0.405  -5.1353   0.0614  -0.0894
 0RZ  OAE  O  OC    -1  -0.603  -5.9779  -0.8567  -0.1076
 0RZ  CAF  C  C1     0  -0.351  -3.6889  -0.3953  -0.0496
 0RZ  CAG  C  C1     0  -0.370  -2.6589   0.4465  -0.0151
 0RZ  CAO  C  C      0   0.561  -1.2573  -0.0300   0.0268
 0RZ  OAD  O  O      0  -0.470  -0.9492  -1.2109   0.0268
 0RZ  NAL  N  NH1    0  -0.767  -0.3537   0.9880   0.0660
 0RZ  CAP  C  CR6    0   0.401   1.0398   0.9399   0.0937
 0RZ  CAK  C  CR16   0  -0.347   1.7852  -0.2371   0.1165
 0RZ  CAI  C  CR16   0  -0.347   1.7093   2.1679   0.1011
 0RZ  CAH  C  CR16   0  -0.229   3.0899   2.2155   0.1248
 0RZ  CAJ  C  CR16   0  -0.307   3.8351   1.0447   0.1271
 0RZ  CAQ  C  CR6    0  -0.019   3.1766  -0.1800   0.1166
 0RZ  CAN  C  C      0   0.486   3.9174  -1.4822   0.1381
 0RZ  OAC  O  O      0  -0.480   3.4123  -2.4913   0.6101
 0RZ  NAA  N  NH2    0  -0.810   5.1529  -1.4618  -0.3848
 0RZ  H2   H  H      0   0.246  -3.5067  -1.4655  -0.0481
 0RZ  H3   H  H      0   0.262  -2.8381   1.5166  -0.0165
 0RZ  H4   H  HNH1   0   0.420  -0.7409   1.9195   0.0593
 0RZ  H5   H  HCR6   0   0.285   1.2959  -1.1964   0.1232
 0RZ  H6   H  HCR6   0   0.278   1.1400   3.0901   0.0911
 0RZ  H7   H  HCR6   0   0.268   3.5895   3.1749   0.1441
 0RZ  H8   H  HCR6   0   0.262   4.9149   1.1049   0.1625
 0RZ  H9   H  HNH2   0   0.412   5.4988  -0.6794  -0.9125
 0RZ  H10  H  HNH2   0   0.405   5.6833  -2.3161  -0.4397

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  deloc     1.245  0.020  1.245
 0RZ  OAE  CAM  deloc     1.246  0.020  1.246
 0RZ  CAM  CAF  single    1.517  0.020  1.517
 0RZ  CAF  CAG  double    1.331  0.020  1.331
 0RZ  CAG  CAO  single    1.481  0.020  1.481
 0RZ  CAO  NAL  single    1.362  0.020  1.362
 0RZ  CAO  OAD  double    1.220  0.020  1.220
 0RZ  NAL  CAP  single    1.395  0.020  1.395
 0RZ  CAP  CAK  aromatic  1.393  0.020  1.393
 0RZ  CAP  CAI  aromatic  1.399  0.020  1.399
 0RZ  CAK  CAQ  aromatic  1.393  0.020  1.393
 0RZ  NAA  CAN  single    1.342  0.020  1.342
 0RZ  CAI  CAH  aromatic  1.382  0.020  1.382
 0RZ  CAQ  CAN  single    1.498  0.020  1.498
 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  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  115.04  3.000
 0RZ  CAF  CAM  OAB  117.46  3.000
 0RZ  OAE  CAM  OAB  127.51  3.000
 0RZ  H2   CAF  CAG  119.58  3.000
 0RZ  H2   CAF  CAM  117.18  3.000
 0RZ  CAG  CAF  CAM  123.24  3.000
 0RZ  H3   CAG  CAO  118.27  3.000
 0RZ  H3   CAG  CAF  119.74  3.000
 0RZ  CAO  CAG  CAF  121.99  3.000
 0RZ  NAL  CAO  OAD  123.77  3.000
 0RZ  OAD  CAO  CAG  123.38  3.000
 0RZ  NAL  CAO  CAG  112.85  3.000
 0RZ  H4   NAL  CAP  114.55  3.000
 0RZ  H4   NAL  CAO  115.81  3.000
 0RZ  CAP  NAL  CAO  129.63  3.000
 0RZ  CAI  CAP  CAK  119.04  3.000
 0RZ  CAI  CAP  NAL  116.63  3.000
 0RZ  CAK  CAP  NAL  124.33  3.000
 0RZ  H5   CAK  CAQ  119.37  3.000
 0RZ  H5   CAK  CAP  120.63  3.000
 0RZ  CAQ  CAK  CAP  120.00  3.000
 0RZ  H6   CAI  CAH  119.72  3.000
 0RZ  H6   CAI  CAP  119.71  3.000
 0RZ  CAH  CAI  CAP  120.58  3.000
 0RZ  H7   CAH  CAJ  120.01  3.000
 0RZ  H7   CAH  CAI  119.49  3.000
 0RZ  CAJ  CAH  CAI  120.50  3.000
 0RZ  H8   CAJ  CAQ  121.45  3.000
 0RZ  H8   CAJ  CAH  119.27  3.000
 0RZ  CAQ  CAJ  CAH  119.26  3.000
 0RZ  CAN  CAQ  CAJ  122.09  3.000
 0RZ  CAJ  CAQ  CAK  120.61  3.000
 0RZ  CAN  CAQ  CAK  117.28  3.000
 0RZ  NAA  CAN  OAC  122.90  3.000
 0RZ  OAC  CAN  CAQ  121.22  3.000
 0RZ  NAA  CAN  CAQ  115.87  3.000
 0RZ  H10  NAA  H9   116.77  3.000
 0RZ  H10  NAA  CAN  119.55  3.000
 0RZ  H9   NAA  CAN  122.24  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  Var_01    NAA  CAN  CAQ  CAK   154.30  30.0  2
 0RZ  Var_02    CAO  CAG  CAF  CAM   179.84   0.0  2
 0RZ  Var_03    CAG  CAF  CAM  OAB     0.46  30.0  2
 0RZ  Var_04    NAL  CAO  CAG  CAF  -179.64  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-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

