# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:27:56 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CNC(=O)NCc1ccc(NC(C)=O)cc1
#
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
 4ZO  4ZO  'ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate'  ligand  40  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4ZO
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
 4ZO  C3   C  C     0   0.511   6.4273  -1.2782  -0.4930
 4ZO  C5   C  CH3   0  -0.783   7.6890  -1.8778   0.0738
 4ZO  CAA  C  CR16  0  -0.277   2.5621   0.8491  -0.9828
 4ZO  CAB  C  CR16  0  -0.303   3.7767   0.1790  -0.9447
 4ZO  CAC  C  CR6   0   0.362   4.3445  -0.1499   0.2872
 4ZO  CAD  C  CR16  0  -0.335   3.6652   0.2079   1.4554
 4ZO  CAE  C  CR16  0  -0.273   2.4563   0.8762   1.3962
 4ZO  CAF  C  CR6   0   0.030   1.8837   1.2140   0.1734
 4ZO  CAG  C  CH2   0  -0.302   0.5584   1.9178   0.1013
 4ZO  NAH  N  NH1   0  -0.681  -0.5167   0.9455   0.1187
 4ZO  CAI  C  C     0   0.761  -1.8106   1.3214  -0.0186
 4ZO  OAO  O  O     0  -0.553  -2.1459   2.4971  -0.1366
 4ZO  NAJ  N  NH1   0  -0.697  -2.7139   0.3075  -0.0270
 4ZO  CAK  C  CH2   0  -0.359  -4.1197   0.5804  -0.0905
 4ZO  CAL  C  C     0   0.564  -4.9036  -0.7048   0.0181
 4ZO  OAQ  O  O     0  -0.448  -4.4142  -1.7929   0.1915
 4ZO  OAM  O  O2    0  -0.452  -6.1966  -0.4739  -0.0952
 4ZO  CAN  C  CH2   0  -0.183  -7.1010  -1.5891   0.0060
 4ZO  CAP  C  CH3   0  -0.689  -8.5027  -1.0597  -0.1710
 4ZO  N2   N  NH1   0  -0.734   5.5642  -0.8115   0.4475
 4ZO  O4   O  O     0  -0.471   6.2296  -1.2039  -1.6929
 4ZO  H1   H  HCH3  0   0.277   8.4948  -1.1458  -0.0031
 4ZO  H2   H  HCH3  0   0.256   7.6016  -2.1716   1.1182
 4ZO  H3   H  HCH3  0   0.269   7.9780  -2.7471  -0.5131
 4ZO  H5   H  HCR6  0   0.281   4.2677  -0.0739  -1.8691
 4ZO  H6   H  HCR6  0   0.271   4.0916  -0.0355   2.4217
 4ZO  H7   H  HCR6  0   0.257   1.9575   1.1417   2.3206
 4ZO  H8   H  HCH2  0   0.243   0.4585   2.6088   0.9426
 4ZO  H9   H  HCH2  0   0.244   0.5130   2.5198  -0.8101
 4ZO  H10  H  HNH1  0   0.396  -0.2746  -0.0305   0.1671
 4ZO  H11  H  HNH1  0   0.395  -2.4281  -0.6356   0.1830
 4ZO  H12  H  HCH2  0   0.277  -4.4507   1.2468   0.7138
 4ZO  H13  H  HCH2  0   0.278  -4.3952   1.0707  -1.0289
 4ZO  H14  H  HCH2  0   0.240  -6.8624  -2.3250  -0.7639
 4ZO  H15  H  HCH2  0   0.240  -6.9819  -2.0667   0.9803
 4ZO  H16  H  HCH3  0   0.238  -8.7559  -0.3262   0.5941
 4ZO  H17  H  HCH3  0   0.238  -8.6381  -0.6032  -1.1513
 4ZO  H18  H  HCH3  0   0.242  -9.2072  -1.8864  -0.0869
 4ZO  H19  H  HNH1  0   0.415   5.8466  -0.9433   1.4063
 4ZO  H4   H  HCR6  0   0.255   2.1404   1.0974  -1.9495

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
 4ZO  OAO  CAI  double    1.228  0.020  1.228
 4ZO  CAG  NAH  single    1.450  0.020  1.450
 4ZO  CAG  CAF  single    1.502  0.020  1.502
 4ZO  CAI  NAH  single    1.354  0.020  1.354
 4ZO  CAI  NAJ  single    1.358  0.020  1.358
 4ZO  CAA  CAF  aromatic  1.389  0.020  1.389
 4ZO  CAA  CAB  aromatic  1.388  0.020  1.388
 4ZO  CAF  CAE  aromatic  1.392  0.020  1.392
 4ZO  CAK  NAJ  single    1.433  0.020  1.433
 4ZO  CAK  CAL  single    1.509  0.020  1.509
 4ZO  CAB  CAC  aromatic  1.396  0.020  1.396
 4ZO  OAM  CAL  single    1.318  0.020  1.318
 4ZO  OAM  CAN  single    1.439  0.020  1.439
 4ZO  CAL  OAQ  double    1.206  0.020  1.206
 4ZO  CAP  CAN  single    1.509  0.020  1.509
 4ZO  CAE  CAD  aromatic  1.383  0.020  1.383
 4ZO  CAC  CAD  aromatic  1.398  0.020  1.398
 4ZO  CAC  N2   single    1.397  0.020  1.397
 4ZO  C5   C3   single    1.508  0.020  1.508
 4ZO  N2   C3   single    1.359  0.020  1.359
 4ZO  C3   O4   double    1.218  0.020  1.218
 4ZO  C5   H1   single    0.970  0.020  1.090
 4ZO  C5   H2   single    0.970  0.020  1.090
 4ZO  C5   H3   single    0.970  0.020  1.090
 4ZO  CAA  H4   single    0.930  0.020  1.080
 4ZO  CAB  H5   single    0.930  0.020  1.080
 4ZO  CAD  H6   single    0.930  0.020  1.080
 4ZO  CAE  H7   single    0.930  0.020  1.080
 4ZO  CAG  H8   single    0.970  0.020  1.090
 4ZO  CAG  H9   single    0.970  0.020  1.090
 4ZO  NAH  H10  single    0.860  0.020  1.020
 4ZO  NAJ  H11  single    0.860  0.020  1.020
 4ZO  CAK  H12  single    0.970  0.020  1.090
 4ZO  CAK  H13  single    0.970  0.020  1.090
 4ZO  CAN  H14  single    0.970  0.020  1.090
 4ZO  CAN  H15  single    0.970  0.020  1.090
 4ZO  CAP  H16  single    0.970  0.020  1.090
 4ZO  CAP  H17  single    0.970  0.020  1.090
 4ZO  CAP  H18  single    0.970  0.020  1.090
 4ZO  N2   H19  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
 4ZO  O4   C3   N2   123.88  3.000
 4ZO  O4   C3   C5   122.03  3.000
 4ZO  N2   C3   C5   114.07  3.000
 4ZO  H3   C5   H2   108.86  3.000
 4ZO  H3   C5   H1   107.57  3.000
 4ZO  H2   C5   H1   107.94  3.000
 4ZO  H3   C5   C3   109.71  3.000
 4ZO  H2   C5   C3   113.63  3.000
 4ZO  H1   C5   C3   108.94  3.000
 4ZO  H4   CAA  CAF  119.49  3.000
 4ZO  H4   CAA  CAB  118.41  3.000
 4ZO  CAF  CAA  CAB  122.10  3.000
 4ZO  H5   CAB  CAC  121.12  3.000
 4ZO  H5   CAB  CAA  119.27  3.000
 4ZO  CAC  CAB  CAA  119.61  3.000
 4ZO  N2   CAC  CAD  116.72  3.000
 4ZO  N2   CAC  CAB  124.62  3.000
 4ZO  CAD  CAC  CAB  118.66  3.000
 4ZO  H6   CAD  CAE  119.39  3.000
 4ZO  H6   CAD  CAC  119.76  3.000
 4ZO  CAE  CAD  CAC  120.85  3.000
 4ZO  H7   CAE  CAF  120.05  3.000
 4ZO  H7   CAE  CAD  118.98  3.000
 4ZO  CAF  CAE  CAD  120.97  3.000
 4ZO  CAG  CAF  CAE  121.24  3.000
 4ZO  CAE  CAF  CAA  117.81  3.000
 4ZO  CAG  CAF  CAA  120.92  3.000
 4ZO  H9   CAG  H8   106.84  3.000
 4ZO  H9   CAG  NAH  110.39  3.000
 4ZO  H8   CAG  NAH  110.30  3.000
 4ZO  H9   CAG  CAF  109.55  3.000
 4ZO  H8   CAG  CAF  109.87  3.000
 4ZO  NAH  CAG  CAF  109.84  3.000
 4ZO  H10  NAH  CAI  120.25  3.000
 4ZO  H10  NAH  CAG  118.19  3.000
 4ZO  CAI  NAH  CAG  121.41  3.000
 4ZO  NAJ  CAI  OAO  122.18  3.000
 4ZO  NAJ  CAI  NAH  115.40  3.000
 4ZO  OAO  CAI  NAH  122.43  3.000
 4ZO  H11  NAJ  CAK  117.75  3.000
 4ZO  H11  NAJ  CAI  120.59  3.000
 4ZO  CAK  NAJ  CAI  120.70  3.000
 4ZO  H13  CAK  H12  106.32  3.000
 4ZO  H13  CAK  CAL  108.22  3.000
 4ZO  H12  CAK  CAL  107.95  3.000
 4ZO  H13  CAK  NAJ  111.73  3.000
 4ZO  H12  CAK  NAJ  112.30  3.000
 4ZO  CAL  CAK  NAJ  110.13  3.000
 4ZO  OAM  CAL  OAQ  124.65  3.000
 4ZO  OAQ  CAL  CAK  124.61  3.000
 4ZO  OAM  CAL  CAK  110.73  3.000
 4ZO  CAN  OAM  CAL  118.33  3.000
 4ZO  H15  CAN  H14  108.11  3.000
 4ZO  H15  CAN  CAP  111.07  3.000
 4ZO  H14  CAN  CAP  110.91  3.000
 4ZO  H15  CAN  OAM  109.46  3.000
 4ZO  H14  CAN  OAM  109.60  3.000
 4ZO  CAP  CAN  OAM  107.68  3.000
 4ZO  H18  CAP  H17  107.88  3.000
 4ZO  H18  CAP  H16  107.84  3.000
 4ZO  H17  CAP  H16  108.70  3.000
 4ZO  H18  CAP  CAN  109.00  3.000
 4ZO  H17  CAP  CAN  111.59  3.000
 4ZO  H16  CAP  CAN  111.70  3.000
 4ZO  H19  N2   CAC  114.56  3.000
 4ZO  H19  N2   C3   115.80  3.000
 4ZO  CAC  N2   C3   129.63  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
 4ZO  CONST_01  CAD  CAE  CAF  CAA     0.00   0.0  0
 4ZO  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 4ZO  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 4ZO  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 4ZO  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 4ZO  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 4ZO  CONST_07  N2   CAC  CAB  CAA   180.00   0.0  0
 4ZO  CONST_08  CAG  CAF  CAA  CAB   180.00   0.0  0
 4ZO  CONST_09  CAG  CAF  CAE  CAD   180.00   0.0  0
 4ZO  CONST_10  N2   CAC  CAD  CAE   180.00   0.0  0
 4ZO  CONST_11  H7   CAE  CAF  CAA   180.00   0.0  0
 4ZO  CONST_12  H6   CAD  CAC  CAB   180.00   0.0  0
 4ZO  CONST_13  H4   CAA  CAB  CAC   180.00   0.0  0
 4ZO  CONST_14  H5   CAB  CAC  CAD   180.00   0.0  0
 4ZO  CONST_15  CAB  CAC  N2   C3      0.00   0.0  0
 4ZO  CONST_16  CAD  CAC  N2   C3    180.00   0.0  0
 4ZO  CONST_17  H19  N2   CAC  CAB   180.00   0.0  0
 4ZO  CONST_18  CAC  N2   C3   C5    180.00   0.0  0
 4ZO  CONST_19  O4   C3   N2   CAC     0.00   0.0  0
 4ZO  CONST_20  OAO  CAI  NAH  CAG     0.00   0.0  0
 4ZO  CONST_21  CAK  NAJ  CAI  OAO     0.00   0.0  0
 4ZO  CONST_22  NAJ  CAI  NAH  CAG   180.00   0.0  0
 4ZO  CONST_23  CAK  NAJ  CAI  NAH   180.00   0.0  0
 4ZO  CONST_24  H10  NAH  CAI  OAO   180.00   0.0  0
 4ZO  CONST_25  H11  NAJ  CAI  OAO   180.00   0.0  0
 4ZO  Var_01    NAH  CAG  CAF  CAA    91.52  30.0  2
 4ZO  Var_02    CAI  NAH  CAG  CAF  -175.93  30.0  3
 4ZO  Var_03    CAL  CAK  NAJ  CAI  -175.76  30.0  1
 4ZO  Var_04    OAM  CAL  CAK  NAJ  -177.37  30.0  3
 4ZO  Var_05    CAP  CAN  OAM  CAL  -179.42  30.0  3
 4ZO  Var_06    H16  CAP  CAN  OAM   -60.31  30.0  3
 4ZO  Var_07    H1   C5   C3   N2   -100.33  30.0  3

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
 4ZO  plan-1  CAA  0.020
 4ZO  plan-1  CAB  0.020
 4ZO  plan-1  CAC  0.020
 4ZO  plan-1  CAD  0.020
 4ZO  plan-1  CAE  0.020
 4ZO  plan-1  CAF  0.020
 4ZO  plan-1  CAG  0.020
 4ZO  plan-1  N2   0.020
 4ZO  plan-1  H5   0.020
 4ZO  plan-1  H6   0.020
 4ZO  plan-1  H7   0.020
 4ZO  plan-1  H4   0.020
 4ZO  plan-2  CAK  0.020
 4ZO  plan-2  CAL  0.020
 4ZO  plan-2  OAQ  0.020
 4ZO  plan-2  OAM  0.020
 4ZO  plan-3  C3   0.020
 4ZO  plan-3  C5   0.020
 4ZO  plan-3  CAC  0.020
 4ZO  plan-3  N2   0.020
 4ZO  plan-3  O4   0.020
 4ZO  plan-3  H19  0.020
 4ZO  plan-4  CAG  0.020
 4ZO  plan-4  NAH  0.020
 4ZO  plan-4  CAI  0.020
 4ZO  plan-4  OAO  0.020
 4ZO  plan-4  NAJ  0.020
 4ZO  plan-4  CAK  0.020
 4ZO  plan-4  H10  0.020
 4ZO  plan-4  H11  0.020

