# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:12:19 2022
#   Inital geometry file: a 160 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2
#
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
 1ZX  1ZX  'None                     '  peptide  63  30  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_1ZX
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
 1ZX  N     N  NH2   0  -0.813  30.9336  45.8117  26.3862
 1ZX  CA    C  CH1   0  -0.177  30.4683  46.7435  27.4095
 1ZX  C     C  C     0   0.576  29.1667  46.2063  28.0039
 1ZX  O     O  O     0  -0.482  29.1194  45.0729  28.4637
 1ZX  CB    C  CH2   0  -0.519  31.5103  46.8566  28.5290
 1ZX  CG    C  CR6   0   0.098  31.0837  47.8398  29.5839
 1ZX  CD1   C  CR16  0  -0.301  31.3517  49.1988  29.4300
 1ZX  CD2   C  CR16  0  -0.291  30.3650  47.4256  30.7033
 1ZX  CE1   C  CR16  0  -0.240  30.9052  50.1232  30.3643
 1ZX  CE2   C  CR16  0  -0.241  29.9153  48.3475  31.6397
 1ZX  CZ    C  CR16  0  -0.265  30.1808  49.6999  31.4713
 1ZX  N1    N  NT    0  -0.499  28.0786  46.9982  27.9970
 1ZX  CA1   C  CH1   0  -0.151  26.8423  46.5004  28.5860
 1ZX  C1    C  C     0   0.554  26.2986  45.2410  27.9277
 1ZX  O1    O  O     0  -0.478  25.6708  44.4199  28.5783
 1ZX  CB1   C  CH2   0  -0.479  25.8730  47.6807  28.4426
 1ZX  CG1   C  CH2   0  -0.475  26.7972  48.8905  28.4853
 1ZX  CD    C  CH2   0  -0.283  28.0122  48.4308  27.6916
 1ZX  N2    N  NH1   0  -0.636  26.4635  45.1400  26.5976
 1ZX  CA2   C  CH1   0  -0.211  26.1140  43.9382  25.8674
 1ZX  C2    C  C     0   0.406  24.6375  43.5963  26.0512
 1ZX  O2    O  O     0  -0.390  24.2705  42.4528  26.1795
 1ZX  CB2   C  CH2   0  -0.430  27.0580  42.7703  26.1567
 1ZX  CG2   C  CH2   0  -0.469  28.5039  43.1240  25.8227
 1ZX  CD3   C  CH2   0  -0.274  29.5053  42.2478  26.5632
 1ZX  NE    N  NH1   0  -0.662  30.8137  42.8787  26.5536
 1ZX  CZ1   C  C     0   0.794  31.9527  42.2641  26.8236
 1ZX  NH1   N  NH2   0  -0.816  32.0122  40.9505  27.0154
 1ZX  NH2   N  NC2   1  -0.825  33.0762  42.9796  26.8891
 1ZX  C3    C  CH3   0  -0.772  23.6677  44.7447  25.9701
 1ZX  H     H  HNH2  0   0.378  30.3457  45.8928  25.5631
 1ZX  H2    H  HNH2  0   0.379  31.8567  46.1008  26.0790
 1ZX  HA    H  HCH1  0   0.260  30.3169  47.7405  26.9859
 1ZX  HB2   H  HCH2  0   0.258  31.6776  45.8676  28.9604
 1ZX  HB3   H  HCH2  0   0.264  32.4545  47.1771  28.0807
 1ZX  HD1   H  HCR6  0   0.250  31.9156  49.5362  28.5677
 1ZX  HD2   H  HCR6  0   0.250  30.1545  46.3724  30.8460
 1ZX  HE1   H  HCR6  0   0.254  31.1245  51.1746  30.2290
 1ZX  HE2   H  HCR6  0   0.254  29.3592  48.0075  32.5040
 1ZX  HZ    H  HCR6  0   0.254  29.8321  50.4187  32.2015
 1ZX  HA1   H  HCH1  0   0.280  26.9954  46.2632  29.6428
 1ZX  HB21  H  HCH2  0   0.252  25.3518  47.6377  27.4829
 1ZX  HB31  H  HCH2  0   0.270  25.1217  47.6793  29.2299
 1ZX  HG2   H  HCH2  0   0.261  26.3455  49.7870  28.0638
 1ZX  HG3   H  HCH2  0   0.246  27.0881  49.1097  29.5147
 1ZX  HD21  H  HCH2  0   0.267  28.9177  48.9478  28.0023
 1ZX  HD3   H  HCH2  0   0.252  27.8717  48.5909  26.6198
 1ZX  H1    H  HNH1  0   0.407  27.0029  45.8433  26.1185
 1ZX  HA2   H  HCH1  0   0.298  26.2025  44.2057  24.8069
 1ZX  HB22  H  HCH2  0   0.237  26.9714  42.4960  27.2103
 1ZX  HB32  H  HCH2  0   0.247  26.7397  41.8992  25.5826
 1ZX  HG21  H  HCH2  0   0.244  28.6743  43.0564  24.7458
 1ZX  HG31  H  HCH2  0   0.242  28.6882  44.1580  26.1051
 1ZX  HD22  H  HCH2  0   0.247  29.1739  42.0934  27.5944
 1ZX  HD31  H  HCH2  0   0.247  29.5524  41.2669  26.0862
 1ZX  HE    H  HNH1  0   0.450  30.8301  43.9131  26.5722
 1ZX  HH11  H  HNH2  0   0.430  32.8972  40.4858  27.1303
 1ZX  HH12  H  HNH2  0   0.436  31.2034  40.3621  26.9167
 1ZX  HH21  H  HNC2  0   0.422  33.0394  43.9846  26.8625
 1ZX  HH22  H  HNC2  0   0.426  33.9417  42.5613  27.1849
 1ZX  H11   H  HCH3  0   0.272  23.5484  45.1975  26.9560
 1ZX  H21   H  HCH3  0   0.256  24.0162  45.5269  25.2968
 1ZX  H38   H  HCH3  0   0.263  22.6912  44.3902  25.6453

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
 1ZX  N    CA    single    1.458  0.019  1.458
 1ZX  N    H     single    0.860  0.020  0.860
 1ZX  N    H2    single    0.890  0.020  1.040
 1ZX  CA   C     single    1.525  0.021  1.525
 1ZX  CA   CB    single    1.521  0.033  1.521
 1ZX  CA   HA    single    0.970  0.020  0.970
 1ZX  C    O     double    1.231  0.020  1.231
 1ZX  CB   CG    single    1.504  0.020  1.504
 1ZX  CB   HB2   single    0.970  0.020  1.090
 1ZX  CB   HB3   single    0.970  0.020  1.090
 1ZX  CG   CD1   aromatic  1.394  0.020  1.394
 1ZX  CG   CD2   aromatic  1.393  0.020  1.393
 1ZX  CD1  CE1   aromatic  1.388  0.020  1.388
 1ZX  CD1  HD1   aromatic  0.930  0.020  1.080
 1ZX  CD2  CE2   aromatic  1.389  0.020  1.389
 1ZX  CD2  HD2   aromatic  0.930  0.020  1.080
 1ZX  CE1  CZ    aromatic  1.389  0.020  1.389
 1ZX  CE1  HE1   aromatic  0.930  0.020  1.080
 1ZX  CE2  CZ    aromatic  1.388  0.020  1.388
 1ZX  CE2  HE2   aromatic  0.930  0.020  1.080
 1ZX  CZ   HZ    single    0.930  0.020  1.080
 1ZX  N1   CA1   single    1.457  0.020  1.457
 1ZX  N1   CD    single    1.466  0.020  1.466
 1ZX  CA1  C1    single    1.521  0.020  1.521
 1ZX  CA1  CB1   single    1.534  0.020  1.534
 1ZX  CA1  HA1   single    0.970  0.020  1.090
 1ZX  C1   O1    double    1.221  0.020  1.221
 1ZX  CB1  CG1   single    1.523  0.020  1.523
 1ZX  CB1  HB21  single    0.970  0.020  1.090
 1ZX  CB1  HB31  single    0.970  0.020  1.090
 1ZX  CG1  CD    single    1.522  0.020  1.522
 1ZX  CG1  HG2   single    0.970  0.020  1.090
 1ZX  CG1  HG3   single    0.970  0.020  1.090
 1ZX  CD   HD21  single    0.970  0.020  1.090
 1ZX  CD   HD3   single    0.970  0.020  1.090
 1ZX  N2   CA2   single    1.449  0.020  1.449
 1ZX  N2   H1    single    0.860  0.020  1.020
 1ZX  CA2  C2    single    1.527  0.020  1.527
 1ZX  CA2  CB2   single    1.529  0.020  1.529
 1ZX  CA2  HA2   single    0.970  0.020  1.090
 1ZX  C2   O2    double    1.208  0.020  1.208
 1ZX  CB2  CG2   single    1.525  0.020  1.525
 1ZX  CB2  HB22  single    0.970  0.020  1.090
 1ZX  CB2  HB32  single    0.970  0.020  1.090
 1ZX  CG2  CD3   single    1.523  0.020  1.523
 1ZX  CG2  HG21  single    0.970  0.020  1.090
 1ZX  CG2  HG31  single    0.970  0.020  1.090
 1ZX  CD3  NE    single    1.453  0.020  1.453
 1ZX  CD3  HD22  single    0.970  0.020  1.090
 1ZX  CD3  HD31  single    0.970  0.020  1.090
 1ZX  NE   CZ1   single    1.322  0.020  1.322
 1ZX  NE   HE    single    0.860  0.020  1.020
 1ZX  CZ1  NH1   single    1.329  0.020  1.329
 1ZX  CZ1  NH2   double    1.334  0.020  1.334
 1ZX  NH1  HH11  single    0.860  0.020  1.020
 1ZX  NH1  HH12  single    0.860  0.020  1.020
 1ZX  NH2  HH21  single    0.860  0.020  1.020
 1ZX  NH2  HH22  single    0.860  0.020  1.020
 1ZX  C3   H11   single    0.970  0.020  1.090
 1ZX  C3   H21   single    0.970  0.020  1.090
 1ZX  C    N1    single    1.346  0.020  1.346
 1ZX  C1   N2    single    1.344  0.020  1.344
 1ZX  C2   C3    single    1.505  0.020  1.505
 1ZX  C3   H38   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
 1ZX  H2    N    H     104.99  3.000
 1ZX  H2    N    CA    108.68  3.000
 1ZX  H     N    CA    114.00  3.000
 1ZX  HA    CA   CB    109.00  3.000
 1ZX  HA    CA   C     110.00  3.000
 1ZX  CB    CA   C     110.50  1.500
 1ZX  HA    CA   N     110.00  3.000
 1ZX  CB    CA   N     110.40  1.500
 1ZX  C     CA   N     111.00  2.800
 1ZX  N1    C    O     121.03  3.000
 1ZX  N1    C    CA    118.67  3.000
 1ZX  O     C    CA    120.80  1.700
 1ZX  HB3   CB   HB2   107.18  3.000
 1ZX  HB3   CB   CG    109.94  3.000
 1ZX  HB2   CB   CG    111.00  3.000
 1ZX  HB3   CB   CA    108.01  3.000
 1ZX  HB2   CB   CA    109.01  3.000
 1ZX  CG    CB   CA    111.56  3.000
 1ZX  CD2   CG   CD1   118.54  3.000
 1ZX  CD2   CG   CB    121.04  3.000
 1ZX  CD1   CG   CB    120.36  3.000
 1ZX  HD1   CD1  CE1   119.70  3.000
 1ZX  HD1   CD1  CG    119.42  3.000
 1ZX  CE1   CD1  CG    120.88  3.000
 1ZX  HD2   CD2  CE2   119.57  3.000
 1ZX  HD2   CD2  CG    119.67  3.000
 1ZX  CE2   CD2  CG    120.75  3.000
 1ZX  HE1   CE1  CZ    120.08  3.000
 1ZX  HE1   CE1  CD1   119.84  3.000
 1ZX  CZ    CE1  CD1   120.08  3.000
 1ZX  HE2   CE2  CZ    120.07  3.000
 1ZX  HE2   CE2  CD2   119.74  3.000
 1ZX  CZ    CE2  CD2   120.19  3.000
 1ZX  HZ    CZ   CE2   120.23  3.000
 1ZX  HZ    CZ   CE1   120.21  3.000
 1ZX  CE2   CZ   CE1   119.55  3.000
 1ZX  CD    N1   CA1   112.31  3.000
 1ZX  CD    N1   C     127.77  3.000
 1ZX  CA1   N1   C     118.88  3.000
 1ZX  HA1   CA1  CB1   110.22  3.000
 1ZX  HA1   CA1  C1    106.77  3.000
 1ZX  CB1   CA1  C1    111.76  3.000
 1ZX  HA1   CA1  N1    110.23  3.000
 1ZX  CB1   CA1  N1    103.62  3.000
 1ZX  C1    CA1  N1    114.27  3.000
 1ZX  N2    C1   O1    122.66  3.000
 1ZX  N2    C1   CA1   116.52  3.000
 1ZX  O1    C1   CA1   120.65  3.000
 1ZX  HB31  CB1  HB21  107.81  3.000
 1ZX  HB31  CB1  CG1   113.56  3.000
 1ZX  HB21  CB1  CG1   110.20  3.000
 1ZX  HB31  CB1  CA1   111.57  3.000
 1ZX  HB21  CB1  CA1   110.68  3.000
 1ZX  CG1   CB1  CA1   103.01  3.000
 1ZX  HG3   CG1  HG2   108.07  3.000
 1ZX  HG3   CG1  CD    109.85  3.000
 1ZX  HG2   CG1  CD    112.20  3.000
 1ZX  HG3   CG1  CB1   110.34  3.000
 1ZX  HG2   CG1  CB1   113.04  3.000
 1ZX  CD    CG1  CB1   103.29  3.000
 1ZX  HD3   CD   HD21  108.51  3.000
 1ZX  HD3   CD   CG1   111.38  3.000
 1ZX  HD21  CD   CG1   111.83  3.000
 1ZX  HD3   CD   N1    110.69  3.000
 1ZX  HD21  CD   N1    111.54  3.000
 1ZX  CG1   CD   N1    102.86  3.000
 1ZX  H1    N2   CA2   117.94  3.000
 1ZX  H1    N2   C1    118.93  3.000
 1ZX  CA2   N2   C1    122.10  3.000
 1ZX  HA2   CA2  CB2   108.61  3.000
 1ZX  HA2   CA2  C2    104.41  3.000
 1ZX  CB2   CA2  C2    113.78  3.000
 1ZX  HA2   CA2  N2    105.39  3.000
 1ZX  CB2   CA2  N2    112.90  3.000
 1ZX  C2    CA2  N2    111.00  3.000
 1ZX  C3    C2   O2    122.16  3.000
 1ZX  C3    C2   CA2   116.47  3.000
 1ZX  O2    C2   CA2   121.25  3.000
 1ZX  HB32  CB2  HB22  106.50  3.000
 1ZX  HB32  CB2  CG2   110.28  3.000
 1ZX  HB22  CB2  CG2   110.16  3.000
 1ZX  HB32  CB2  CA2   109.28  3.000
 1ZX  HB22  CB2  CA2   108.98  3.000
 1ZX  CG2   CB2  CA2   111.51  3.000
 1ZX  HG31  CG2  HG21  106.76  3.000
 1ZX  HG31  CG2  CD3   108.02  3.000
 1ZX  HG21  CG2  CD3   109.95  3.000
 1ZX  HG31  CG2  CB2   108.92  3.000
 1ZX  HG21  CG2  CB2   110.44  3.000
 1ZX  CD3   CG2  CB2   112.55  3.000
 1ZX  HD31  CD3  HD22  107.34  3.000
 1ZX  HD31  CD3  NE    110.39  3.000
 1ZX  HD22  CD3  NE    109.90  3.000
 1ZX  HD31  CD3  CG2   109.44  3.000
 1ZX  HD22  CD3  CG2   109.90  3.000
 1ZX  NE    CD3  CG2   109.83  3.000
 1ZX  HE    NE   CZ1   116.58  3.000
 1ZX  HE    NE   CD3   116.64  3.000
 1ZX  CZ1   NE   CD3   124.94  3.000
 1ZX  NH2   CZ1  NH1   119.05  3.000
 1ZX  NH2   CZ1  NE    119.10  3.000
 1ZX  NH1   CZ1  NE    121.84  3.000
 1ZX  HH12  NH1  HH11  116.65  3.000
 1ZX  HH12  NH1  CZ1   121.91  3.000
 1ZX  HH11  NH1  CZ1   120.83  3.000
 1ZX  HH22  NH2  HH21  117.05  3.000
 1ZX  HH22  NH2  CZ1   121.08  3.000
 1ZX  HH21  NH2  CZ1   120.26  3.000
 1ZX  H38   C3   H21   109.66  3.000
 1ZX  H38   C3   H11   107.85  3.000
 1ZX  H21   C3   H11   107.18  3.000
 1ZX  H38   C3   C2    110.22  3.000
 1ZX  H21   C3   C2    112.02  3.000
 1ZX  H11   C3   C2    109.77  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
 1ZX  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 1ZX  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 1ZX  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 1ZX  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 1ZX  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 1ZX  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 1ZX  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 1ZX  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 1ZX  CONST_09  HE1   CE1  CD1  CG    180.00   0.0  0
 1ZX  CONST_10  HE2   CE2  CD2  CG    180.00   0.0  0
 1ZX  CONST_11  HD2   CD2  CG   CD1   180.00   0.0  0
 1ZX  CONST_12  HD1   CD1  CG   CD2   180.00   0.0  0
 1ZX  CONST_13  HZ    CZ   CE1  CD1   180.00   0.0  0
 1ZX  CONST_14  CA1   N1   C    CA    180.00   0.0  0
 1ZX  CONST_15  CD    N1   C    CA      0.00   0.0  0
 1ZX  CONST_16  CA1   N1   C    O       0.00   0.0  0
 1ZX  CONST_17  CD    N1   C    O     180.00   0.0  0
 1ZX  CONST_18  CA2   N2   C1   CA1   180.00   0.0  0
 1ZX  CONST_19  H1    N2   C1   CA1     0.00   0.0  0
 1ZX  CONST_20  CA2   N2   C1   O1      0.00   0.0  0
 1ZX  CONST_21  NH1   CZ1  NE   CD3     0.00   0.0  0
 1ZX  CONST_22  NH2   CZ1  NE   CD3   180.00   0.0  0
 1ZX  CONST_23  HH11  NH1  CZ1  NE    180.00   0.0  0
 1ZX  CONST_24  HH12  NH1  CZ1  NE      0.00   0.0  0
 1ZX  CONST_25  HH21  NH2  CZ1  NE      0.00   0.0  0
 1ZX  CONST_26  HH22  NH2  CZ1  NE    180.00   0.0  0
 1ZX  CONST_27  HE    NE   CZ1  NH1   180.00   0.0  0
 1ZX  Var_01    CB1   CG1  CD   N1    -33.20  30.0  1
 1ZX  Var_02    CG1   CD   N1   CA1    15.48  30.0  1
 1ZX  Var_03    CD    CG1  CB1  CA1    38.74  30.0  1
 1ZX  Var_04    CD1   CG   CB   CA    -85.44  30.0  2
 1ZX  Var_05    CD3   CG2  CB2  CA2   158.01  30.0  3
 1ZX  Var_06    NE    CD3  CG2  CB2  -161.90  30.0  3
 1ZX  Var_07    CZ1   NE   CD3  CG2  -163.41  30.0  3
 1ZX  Var_08    H11   C3   C2   CA2   -88.01  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1ZX  chir_01  CA   N   C    CB   negativ
 1ZX  chir_02  CA1  N1  CB1  C1   negativ
 1ZX  chir_03  CA2  N2  C2   CB2  positiv

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
 1ZX  plan-1  CB    0.020
 1ZX  plan-1  CG    0.020
 1ZX  plan-1  CD1   0.020
 1ZX  plan-1  CD2   0.020
 1ZX  plan-1  CE1   0.020
 1ZX  plan-1  CE2   0.020
 1ZX  plan-1  CZ    0.020
 1ZX  plan-1  HD1   0.020
 1ZX  plan-1  HD2   0.020
 1ZX  plan-1  HE1   0.020
 1ZX  plan-1  HE2   0.020
 1ZX  plan-1  HZ    0.020
 1ZX  plan-2  CA1   0.020
 1ZX  plan-2  C1    0.020
 1ZX  plan-2  O1    0.020
 1ZX  plan-2  N2    0.020
 1ZX  plan-2  CA2   0.020
 1ZX  plan-2  H1    0.020
 1ZX  plan-3  CA    0.020
 1ZX  plan-3  C     0.020
 1ZX  plan-3  O     0.020
 1ZX  plan-3  N1    0.020
 1ZX  plan-3  CA1   0.020
 1ZX  plan-3  CD    0.020
 1ZX  plan-4  CA2   0.020
 1ZX  plan-4  C2    0.020
 1ZX  plan-4  O2    0.020
 1ZX  plan-4  C3    0.020
 1ZX  plan-5  CD3   0.020
 1ZX  plan-5  NE    0.020
 1ZX  plan-5  CZ1   0.020
 1ZX  plan-5  NH1   0.020
 1ZX  plan-5  NH2   0.020
 1ZX  plan-5  HE    0.020
 1ZX  plan-5  HH11  0.020
 1ZX  plan-5  HH12  0.020
 1ZX  plan-5  HH21  0.020
 1ZX  plan-5  HH22  0.020

