# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 07:09:57 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: ethyl N-(benzylcarbamoyl)glycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CNC(=O)NCc1ccccc1
#
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
 4ZL  4ZL  'ethyl N-(benzylcarbamoyl)glycinate'  ligand  33  17  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4ZL
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
 4ZL  CAA  C  CR16  0  -0.303  -2.8141   0.2569   0.8528
 4ZL  CAB  C  CR16  0  -0.247  -3.5569   1.2497   1.4739
 4ZL  CAC  C  CR16  0  -0.247  -4.7894   1.6313   0.9549
 4ZL  CAD  C  CR16  0  -0.259  -5.2713   1.0108  -0.1881
 4ZL  CAE  C  CR16  0  -0.206  -4.5220   0.0178  -0.8098
 4ZL  CAF  C  CR6   0  -0.054  -3.2885  -0.3700  -0.2989
 4ZL  CAG  C  CH2   0  -0.279  -2.4863  -1.4564  -0.9762
 4ZL  NAH  N  NH1   0  -0.673  -1.1581  -1.0474  -1.3609
 4ZL  CAI  C  C     0   0.701  -0.0518  -1.3047  -0.6186
 4ZL  OAO  O  O     0  -0.498  -0.0814  -1.9544   0.4224
 4ZL  NAJ  N  NH1   0  -0.664   1.0985  -0.7864  -1.1298
 4ZL  CAK  C  CH2   0  -0.406   2.3722  -0.9703  -0.5118
 4ZL  CAL  C  C     0   0.567   3.0551   0.3482  -0.2151
 4ZL  OAQ  O  O     0  -0.550   2.5552   1.4322  -0.3685
 4ZL  OAM  O  O2    0  -0.386   4.2803   0.1449   0.2403
 4ZL  CAN  C  CH2   0  -0.199   5.0731   1.2936   0.5871
 4ZL  CAP  C  CH3   0  -0.684   6.4060   0.8000   1.0938
 4ZL  H1   H  HCR6  0   0.261  -1.8614  -0.0372   1.2761
 4ZL  H2   H  HCR6  0   0.267  -3.1751   1.7258   2.3681
 4ZL  H3   H  HCR6  0   0.249  -5.3683   2.4064   1.4403
 4ZL  H4   H  HCR6  0   0.242  -6.2292   1.3004  -0.6012
 4ZL  H5   H  HCR6  0   0.269  -4.9053  -0.4569  -1.7058
 4ZL  H6   H  HCH2  0   0.217  -2.4041  -2.3252  -0.3231
 4ZL  H7   H  HCH2  0   0.263  -3.0145  -1.7899  -1.8708
 4ZL  H8   H  HNH1  0   0.366  -1.0837  -0.4324  -2.1550
 4ZL  H9   H  HNH1  0   0.377   1.0751  -0.3051  -2.0143
 4ZL  H10  H  HCH2  0   0.313   2.2379  -1.5042   0.4304
 4ZL  H11  H  HCH2  0   0.305   3.0396  -1.5870  -1.1218
 4ZL  H12  H  HCH2  0   0.284   5.2005   1.9279  -0.2922
 4ZL  H13  H  HCH2  0   0.246   4.5571   1.8769   1.3523
 4ZL  H14  H  HCH3  0   0.227   6.2935   0.1824   1.9848
 4ZL  H15  H  HCH3  0   0.241   6.9382   0.2268   0.3349
 4ZL  H16  H  HCH3  0   0.263   7.0241   1.6572   1.3598

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
 4ZL  OAO  CAI  double    1.227  0.020  1.227
 4ZL  CAG  NAH  single    1.442  0.020  1.442
 4ZL  CAG  CAF  single    1.511  0.020  1.511
 4ZL  CAI  NAH  single    1.357  0.020  1.357
 4ZL  CAI  NAJ  single    1.361  0.020  1.361
 4ZL  CAE  CAF  aromatic  1.390  0.020  1.390
 4ZL  CAE  CAD  aromatic  1.391  0.020  1.391
 4ZL  CAF  CAA  aromatic  1.394  0.020  1.394
 4ZL  CAK  NAJ  single    1.428  0.020  1.428
 4ZL  CAK  CAL  single    1.514  0.020  1.514
 4ZL  CAD  CAC  aromatic  1.387  0.020  1.387
 4ZL  OAM  CAL  single    1.323  0.020  1.323
 4ZL  OAM  CAN  single    1.438  0.020  1.438
 4ZL  CAL  OAQ  double    1.204  0.020  1.204
 4ZL  CAA  CAB  aromatic  1.387  0.020  1.387
 4ZL  CAP  CAN  single    1.509  0.020  1.509
 4ZL  CAC  CAB  aromatic  1.391  0.020  1.391
 4ZL  CAA  H1   single    0.930  0.020  1.080
 4ZL  CAB  H2   single    0.930  0.020  1.080
 4ZL  CAC  H3   single    0.930  0.020  1.080
 4ZL  CAD  H4   single    0.930  0.020  1.080
 4ZL  CAE  H5   single    0.930  0.020  1.080
 4ZL  CAG  H6   single    0.970  0.020  1.090
 4ZL  CAG  H7   single    0.970  0.020  1.090
 4ZL  NAH  H8   single    0.860  0.020  1.020
 4ZL  NAJ  H9   single    0.860  0.020  1.020
 4ZL  CAK  H10  single    0.970  0.020  1.090
 4ZL  CAK  H11  single    0.970  0.020  1.090
 4ZL  CAN  H12  single    0.970  0.020  1.090
 4ZL  CAN  H13  single    0.970  0.020  1.090
 4ZL  CAP  H14  single    0.970  0.020  1.090
 4ZL  CAP  H15  single    0.970  0.020  1.090
 4ZL  CAP  H16  single    0.970  0.020  1.090

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
 4ZL  H1   CAA  CAF  120.00  3.000
 4ZL  H1   CAA  CAB  119.36  3.000
 4ZL  CAF  CAA  CAB  120.64  3.000
 4ZL  H2   CAB  CAC  120.00  3.000
 4ZL  H2   CAB  CAA  119.73  3.000
 4ZL  CAC  CAB  CAA  120.26  3.000
 4ZL  H3   CAC  CAD  120.27  3.000
 4ZL  H3   CAC  CAB  120.21  3.000
 4ZL  CAD  CAC  CAB  119.52  3.000
 4ZL  H4   CAD  CAE  119.81  3.000
 4ZL  H4   CAD  CAC  120.15  3.000
 4ZL  CAE  CAD  CAC  120.04  3.000
 4ZL  H5   CAE  CAF  119.69  3.000
 4ZL  H5   CAE  CAD  119.45  3.000
 4ZL  CAF  CAE  CAD  120.86  3.000
 4ZL  CAG  CAF  CAE  120.46  3.000
 4ZL  CAE  CAF  CAA  118.68  3.000
 4ZL  CAG  CAF  CAA  120.86  3.000
 4ZL  H7   CAG  H6   106.50  3.000
 4ZL  H7   CAG  NAH  108.29  3.000
 4ZL  H6   CAG  NAH  108.45  3.000
 4ZL  H7   CAG  CAF  109.29  3.000
 4ZL  H6   CAG  CAF  110.16  3.000
 4ZL  NAH  CAG  CAF  113.87  3.000
 4ZL  H8   NAH  CAI  119.14  3.000
 4ZL  H8   NAH  CAG  116.85  3.000
 4ZL  CAI  NAH  CAG  123.45  3.000
 4ZL  NAJ  CAI  OAO  122.71  3.000
 4ZL  NAJ  CAI  NAH  114.29  3.000
 4ZL  OAO  CAI  NAH  123.00  3.000
 4ZL  H9   NAJ  CAK  117.54  3.000
 4ZL  H9   NAJ  CAI  119.47  3.000
 4ZL  CAK  NAJ  CAI  122.84  3.000
 4ZL  H11  CAK  H10  106.30  3.000
 4ZL  H11  CAK  CAL  108.96  3.000
 4ZL  H10  CAK  CAL  108.19  3.000
 4ZL  H11  CAK  NAJ  112.05  3.000
 4ZL  H10  CAK  NAJ  109.09  3.000
 4ZL  CAL  CAK  NAJ  112.02  3.000
 4ZL  OAM  CAL  OAQ  124.54  3.000
 4ZL  OAQ  CAL  CAK  124.89  3.000
 4ZL  OAM  CAL  CAK  110.57  3.000
 4ZL  CAN  OAM  CAL  118.09  3.000
 4ZL  H13  CAN  H12  108.02  3.000
 4ZL  H13  CAN  CAP  110.91  3.000
 4ZL  H12  CAN  CAP  110.95  3.000
 4ZL  H13  CAN  OAM  109.58  3.000
 4ZL  H12  CAN  OAM  109.52  3.000
 4ZL  CAP  CAN  OAM  107.86  3.000
 4ZL  H16  CAP  H15  107.85  3.000
 4ZL  H16  CAP  H14  107.75  3.000
 4ZL  H15  CAP  H14  108.76  3.000
 4ZL  H16  CAP  CAN  109.01  3.000
 4ZL  H15  CAP  CAN  111.69  3.000
 4ZL  H14  CAP  CAN  111.64  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
 4ZL  CONST_01  CAD  CAE  CAF  CAA     0.00   0.0  0
 4ZL  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 4ZL  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 4ZL  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 4ZL  CONST_05  CAF  CAE  CAD  CAC     0.00   0.0  0
 4ZL  CONST_06  CAF  CAA  CAB  CAC     0.00   0.0  0
 4ZL  CONST_07  CAG  CAF  CAA  CAB   180.00   0.0  0
 4ZL  CONST_08  CAG  CAF  CAE  CAD   180.00   0.0  0
 4ZL  CONST_09  H5   CAE  CAF  CAA   180.00   0.0  0
 4ZL  CONST_10  H3   CAC  CAB  CAA   180.00   0.0  0
 4ZL  CONST_11  H4   CAD  CAC  CAB   180.00   0.0  0
 4ZL  CONST_12  H1   CAA  CAB  CAC   180.00   0.0  0
 4ZL  CONST_13  H2   CAB  CAC  CAD   180.00   0.0  0
 4ZL  CONST_14  OAO  CAI  NAH  CAG     0.00   0.0  0
 4ZL  CONST_15  CAK  NAJ  CAI  OAO     0.00   0.0  0
 4ZL  CONST_16  NAJ  CAI  NAH  CAG   180.00   0.0  0
 4ZL  CONST_17  CAK  NAJ  CAI  NAH   180.00   0.0  0
 4ZL  CONST_18  H8   NAH  CAI  OAO   180.00   0.0  0
 4ZL  CONST_19  H9   NAJ  CAI  OAO   180.00   0.0  0
 4ZL  Var_01    NAH  CAG  CAF  CAA   -56.95  30.0  2
 4ZL  Var_02    CAI  NAH  CAG  CAF    97.60  30.0  3
 4ZL  Var_03    CAL  CAK  NAJ  CAI  -124.00  30.0  1
 4ZL  Var_04    OAM  CAL  CAK  NAJ  -174.17  30.0  3
 4ZL  Var_05    CAP  CAN  OAM  CAL   179.16  30.0  3
 4ZL  Var_06    H14  CAP  CAN  OAM   -61.26  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
 4ZL  plan-1  CAA  0.020
 4ZL  plan-1  CAB  0.020
 4ZL  plan-1  CAC  0.020
 4ZL  plan-1  CAD  0.020
 4ZL  plan-1  CAE  0.020
 4ZL  plan-1  CAF  0.020
 4ZL  plan-1  CAG  0.020
 4ZL  plan-1  H1   0.020
 4ZL  plan-1  H2   0.020
 4ZL  plan-1  H3   0.020
 4ZL  plan-1  H4   0.020
 4ZL  plan-1  H5   0.020
 4ZL  plan-2  CAG  0.020
 4ZL  plan-2  NAH  0.020
 4ZL  plan-2  CAI  0.020
 4ZL  plan-2  OAO  0.020
 4ZL  plan-2  NAJ  0.020
 4ZL  plan-2  CAK  0.020
 4ZL  plan-2  H8   0.020
 4ZL  plan-2  H9   0.020
 4ZL  plan-3  CAK  0.020
 4ZL  plan-3  CAL  0.020
 4ZL  plan-3  OAQ  0.020
 4ZL  plan-3  OAM  0.020

