# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 23:52:44 2022
#   Inital geometry file: a 210 line input string
#   Ligand name: amino({3-[(3S,5R,14R,16R,21aS)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc3ccccc3)N[C@H](O)CCCCCCCN[C@H](O)C1=O
#
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
 1ZV  1ZV  amino({3-[(3S,5R,14R,16R,21aS)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium  peptide  92  42  .  2019-03-22  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1ZV
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
 1ZV  N     N  NH1   0  -0.623  17.6810  -17.0346  22.4853
 1ZV  CA    C  CH1   0  -0.210  18.1269  -16.1222  23.5285
 1ZV  C     C  C     0   0.586  17.6908  -14.7251  23.0913
 1ZV  O     O  O     0  -0.496  16.6775  -14.1987  23.5354
 1ZV  CB    C  CH2   0  -0.433  17.6455  -16.4577  24.9370
 1ZV  CG    C  CH2   0  -0.517  18.2770  -15.5795  26.0247
 1ZV  C1    C  CR6   0   0.109  19.7801  -15.5703  25.9515
 1ZV  C2    C  CR16  0  -0.298  20.5147  -16.7009  26.3075
 1ZV  C6    C  CR16  0  -0.305  20.4682  -14.4590  25.4700
 1ZV  C3    C  CR16  0  -0.240  21.8969  -16.7216  26.1831
 1ZV  C5    C  CR16  0  -0.239  21.8520  -14.4749  25.3419
 1ZV  C4    C  CR16  0  -0.270  22.5712  -15.6077  25.6969
 1ZV  N1    N  NT    0  -0.474  18.4485  -14.1043  22.1684
 1ZV  CA1   C  CH1   0  -0.188  18.0113  -12.8440  21.6061
 1ZV  C7    C  C     0   0.566  16.7026  -13.0026  20.8448
 1ZV  O1    O  O     0  -0.461  16.3084  -14.0841  20.4502
 1ZV  CB1   C  CH2   0  -0.482  19.1366  -12.4522  20.6236
 1ZV  CG1   C  CH2   0  -0.462  20.3225  -13.3027  21.0633
 1ZV  CD    C  CH2   0  -0.276  19.6653  -14.5896  21.5330
 1ZV  N2    N  NH1   0  -0.637  16.0777  -11.8374  20.5747
 1ZV  CA2   C  CH1   0  -0.245  14.8769  -11.7295  19.7712
 1ZV  C8    C  C     0   0.356  15.2548  -11.0453  18.4585
 1ZV  O2    O  O     0  -0.375  14.8558   -9.9452  18.1651
 1ZV  CB2   C  CH2   0  -0.417  13.7487  -11.0379  20.5212
 1ZV  CG2   C  CH2   0  -0.477  13.2873  -11.8659  21.7124
 1ZV  CD1   C  CH2   0  -0.270  12.1054  -11.2247  22.4180
 1ZV  NE    N  NH1   0  -0.636  11.6839  -12.0673  23.5249
 1ZV  CZ    C  C     0   0.826  10.7068  -11.7747  24.3723
 1ZV  NH1   N  NH2   0  -0.815  10.0109  -10.6541  24.2364
 1ZV  NH2   N  NC2   1  -0.821  10.4210  -12.6124  25.3635
 1ZV  C9    C  CH1   0   0.121  16.1484  -11.8594  17.5084
 1ZV  O3    O  OH1   0  -0.648  16.9891  -11.0252  16.7640
 1ZV  N3    N  NH1   0  -0.617  15.3348  -12.5942  16.5788
 1ZV  C11   C  CH2   0  -0.291  14.8776  -13.9254  16.9504
 1ZV  C21   C  CH2   0  -0.438  16.0086  -14.9475  17.0204
 1ZV  C31   C  CH2   0  -0.420  15.6239  -16.1802  17.8326
 1ZV  C41   C  CH2   0  -0.417  16.8216  -17.0408  18.2335
 1ZV  C51   C  CH2   0  -0.424  16.5722  -17.8452  19.5021
 1ZV  C61   C  CH2   0  -0.428  17.7836  -18.6619  19.9423
 1ZV  C71   C  CH2   0  -0.468  17.6848  -19.2121  21.3706
 1ZV  C81   C  CH1   0   0.184  18.3188  -18.3405  22.4518
 1ZV  O8    O  OH1   0  -0.666  19.6901  -18.1987  22.1710
 1ZV  H     H  HNH1  0   0.352  16.6753  -17.1494  22.5323
 1ZV  HA    H  HCH1  0   0.253  19.2170  -16.1558  23.5337
 1ZV  HB2   H  HCH2  0   0.232  16.5573  -16.3825  24.9929
 1ZV  HB3   H  HCH2  0   0.238  17.8974  -17.5018  25.1407
 1ZV  HG2   H  HCH2  0   0.244  17.9016  -14.5585  25.9420
 1ZV  HG3   H  HCH2  0   0.251  17.9550  -15.9519  27.0002
 1ZV  HC2   H  HCR6  0   0.246  19.9978  -17.5760  26.6855
 1ZV  H6    H  HCR6  0   0.247  19.9145  -13.5699  25.1895
 1ZV  H3    H  HCR6  0   0.251  22.4496  -17.6081  26.4675
 1ZV  H5    H  HCR6  0   0.251  22.3673  -13.6010  24.9636
 1ZV  H4    H  HCR6  0   0.251  23.6490  -15.6233  25.5982
 1ZV  HA1   H  HCH1  0   0.286  17.8972  -12.0899  22.3911
 1ZV  HB21  H  HCH2  0   0.257  18.8583  -12.7095  19.5987
 1ZV  HB31  H  HCH2  0   0.266  19.3351  -11.3824  20.6485
 1ZV  HG21  H  HCH2  0   0.255  21.0418  -13.4702  20.2627
 1ZV  HG31  H  HCH2  0   0.243  20.8488  -12.8321  21.8965
 1ZV  HD2   H  HCH2  0   0.257  20.2917  -15.1429  22.2294
 1ZV  HD3   H  HCH2  0   0.239  19.4318  -15.2495  20.6917
 1ZV  H1    H  HNH1  0   0.408  16.4544  -10.9833  20.9605
 1ZV  HA2   H  HCH1  0   0.292  14.5695  -12.7519  19.5363
 1ZV  HB22  H  HCH2  0   0.244  14.0654  -10.0439  20.8490
 1ZV  HB32  H  HCH2  0   0.249  12.9126  -10.8907  19.8334
 1ZV  HG22  H  HCH2  0   0.247  13.0020  -12.8654  21.3701
 1ZV  HG32  H  HCH2  0   0.250  14.1056  -11.9941  22.4260
 1ZV  HD21  H  HCH2  0   0.259  12.3873  -10.2361  22.7908
 1ZV  HD31  H  HCH2  0   0.257  11.2810  -11.0931  21.7105
 1ZV  HE    H  HNH1  0   0.428  12.1523  -12.9527  23.6419
 1ZV  HH11  H  HNH2  0   0.435   9.2711  -10.4245  24.8792
 1ZV  HH12  H  HNH2  0   0.445  10.1368  -10.0380  23.4512
 1ZV  HH21  H  HNC2  0   0.431   9.7038  -12.3981  26.0357
 1ZV  HH22  H  HNC2  0   0.431  11.0002  -13.4137  25.5505
 1ZV  H11   H  HCH1  0   0.228  16.7253  -12.5845  18.0922
 1ZV  HO    H  HOH1  0   0.449  17.5508  -10.5250  17.3663
 1ZV  HN    H  HNH1  0   0.363  14.5762  -12.0329  16.2138
 1ZV  H111  H  HCH2  0   0.205  14.3270  -13.9423  17.9012
 1ZV  H12   H  HCH2  0   0.244  14.1534  -14.2299  16.1927
 1ZV  H21   H  HCH2  0   0.223  16.3275  -15.2212  16.0112
 1ZV  H22   H  HCH2  0   0.219  16.8820  -14.4963  17.4988
 1ZV  H31   H  HCH2  0   0.212  15.1252  -15.8387  18.7439
 1ZV  H32   H  HCH2  0   0.215  14.8856  -16.7823  17.2944
 1ZV  H41   H  HCH2  0   0.211  17.1145  -17.7006  17.4107
 1ZV  H42   H  HCH2  0   0.205  17.6826  -16.3874  18.4167
 1ZV  H51   H  HCH2  0   0.211  16.3018  -17.1456  20.2952
 1ZV  H52   H  HCH2  0   0.207  15.7104  -18.5085  19.3714
 1ZV  H61   H  HCH2  0   0.219  17.9179  -19.4930  19.2450
 1ZV  H62   H  HCH2  0   0.217  18.6852  -18.0505  19.8448
 1ZV  H71   H  HCH2  0   0.225  16.6367  -19.3891  21.6338
 1ZV  H72   H  HCH2  0   0.236  18.1719  -20.1878  21.4331
 1ZV  H81   H  HCH1  0   0.200  18.2097  -18.8739  23.4106
 1ZV  HO8   H  HOH1  0   0.455  20.1799  -18.1576  22.9970

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
 1ZV  N    CA    single    1.458  0.019  1.458
 1ZV  N    H     single    0.860  0.020  0.860
 1ZV  CA   C     single    1.525  0.021  1.525
 1ZV  CA   CB    single    1.521  0.033  1.521
 1ZV  CA   HA    single    0.970  0.020  0.970
 1ZV  C    O     double    1.231  0.020  1.231
 1ZV  CB   CG    single    1.534  0.020  1.534
 1ZV  CB   HB2   single    0.970  0.020  1.090
 1ZV  CB   HB3   single    0.970  0.020  1.090
 1ZV  CG   C1    single    1.505  0.020  1.505
 1ZV  CG   HG2   single    0.970  0.020  1.090
 1ZV  CG   HG3   single    0.970  0.020  1.090
 1ZV  C1   C2    aromatic  1.395  0.020  1.395
 1ZV  C1   C6    aromatic  1.393  0.020  1.393
 1ZV  C2   C3    aromatic  1.388  0.020  1.388
 1ZV  C2   HC2   single    0.930  0.020  1.080
 1ZV  C6   C5    aromatic  1.390  0.020  1.390
 1ZV  C6   H6    single    0.930  0.020  1.080
 1ZV  C3   C4    aromatic  1.390  0.020  1.390
 1ZV  C3   H3    single    0.930  0.020  1.080
 1ZV  C5   C4    aromatic  1.388  0.020  1.388
 1ZV  C5   H5    single    0.930  0.020  1.080
 1ZV  C4   H4    single    0.930  0.020  1.080
 1ZV  N1   CA1   single    1.448  0.020  1.448
 1ZV  N1   CD    single    1.456  0.020  1.456
 1ZV  CA1  C7    single    1.522  0.020  1.522
 1ZV  CA1  CB1   single    1.544  0.020  1.544
 1ZV  CA1  HA1   single    0.970  0.020  1.090
 1ZV  C7   O1    double    1.217  0.020  1.217
 1ZV  CB1  CG1   single    1.524  0.020  1.524
 1ZV  CB1  HB21  single    0.970  0.020  1.090
 1ZV  CB1  HB31  single    0.970  0.020  1.090
 1ZV  CG1  CD    single    1.519  0.020  1.519
 1ZV  CG1  HG21  single    0.970  0.020  1.090
 1ZV  CG1  HG31  single    0.970  0.020  1.090
 1ZV  CD   HD2   single    0.970  0.020  1.090
 1ZV  CD   HD3   single    0.970  0.020  1.090
 1ZV  N2   CA2   single    1.449  0.020  1.449
 1ZV  N2   H1    single    0.860  0.020  1.020
 1ZV  CA2  C8    single    1.528  0.020  1.528
 1ZV  CA2  CB2   single    1.521  0.020  1.521
 1ZV  CA2  HA2   single    0.970  0.020  1.090
 1ZV  C8   O2    double    1.206  0.020  1.206
 1ZV  CB2  CG2   single    1.522  0.020  1.522
 1ZV  CB2  HB22  single    0.970  0.020  1.090
 1ZV  CB2  HB32  single    0.970  0.020  1.090
 1ZV  CG2  CD1   single    1.519  0.020  1.519
 1ZV  CG2  HG22  single    0.970  0.020  1.090
 1ZV  CG2  HG32  single    0.970  0.020  1.090
 1ZV  CD1  NE    single    1.454  0.020  1.454
 1ZV  CD1  HD21  single    0.970  0.020  1.090
 1ZV  CD1  HD31  single    0.970  0.020  1.090
 1ZV  NE   CZ    single    1.326  0.020  1.326
 1ZV  NE   HE    single    0.860  0.020  1.020
 1ZV  CZ   NH1   single    1.326  0.020  1.326
 1ZV  CZ   NH2   double    1.329  0.020  1.329
 1ZV  NH1  HH11  single    0.860  0.020  1.020
 1ZV  NH1  HH12  single    0.860  0.020  1.020
 1ZV  NH2  HH21  single    0.860  0.020  1.020
 1ZV  NH2  HH22  single    0.860  0.020  1.020
 1ZV  N3   C9    single    1.437  0.020  1.437
 1ZV  N3   C11   single    1.456  0.020  1.456
 1ZV  N3   HN    single    0.890  0.020  1.040
 1ZV  C9   O3    single    1.399  0.020  1.399
 1ZV  C9   H11   single    0.970  0.020  1.090
 1ZV  O3   HO    single    0.850  0.020  0.980
 1ZV  C11  C21   single    1.526  0.020  1.526
 1ZV  C11  H111  single    0.970  0.020  1.090
 1ZV  C11  H12   single    0.970  0.020  1.090
 1ZV  C21  C31   single    1.526  0.020  1.526
 1ZV  C21  H21   single    0.970  0.020  1.090
 1ZV  C21  H22   single    0.970  0.020  1.090
 1ZV  C31  C41   single    1.528  0.020  1.528
 1ZV  C31  H31   single    0.970  0.020  1.090
 1ZV  C31  H32   single    0.970  0.020  1.090
 1ZV  C41  C51   single    1.523  0.020  1.523
 1ZV  C41  H41   single    0.970  0.020  1.090
 1ZV  C41  H42   single    0.970  0.020  1.090
 1ZV  C51  C61   single    1.526  0.020  1.526
 1ZV  C51  H51   single    0.970  0.020  1.090
 1ZV  C51  H52   single    0.970  0.020  1.090
 1ZV  C61  C71   single    1.534  0.020  1.534
 1ZV  C61  H61   single    0.970  0.020  1.090
 1ZV  C61  H62   single    0.970  0.020  1.090
 1ZV  C71  C81   single    1.527  0.020  1.527
 1ZV  C71  H71   single    0.970  0.020  1.090
 1ZV  C71  H72   single    0.970  0.020  1.090
 1ZV  C81  O8    single    1.407  0.020  1.407
 1ZV  C81  H81   single    0.970  0.020  1.090
 1ZV  O8   HO8   single    0.850  0.020  0.980
 1ZV  C    N1    single    1.346  0.020  1.346
 1ZV  C7   N2    single    1.350  0.020  1.350
 1ZV  C8   C9    single    1.538  0.020  1.538
 1ZV  C81  N     single    1.454  0.020  1.454

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
 1ZV  H     N    C81   109.56  3.000
 1ZV  C81   N    CA    116.43  3.000
 1ZV  H     N    CA    114.00  3.000
 1ZV  HA    CA   CB    109.00  3.000
 1ZV  HA    CA   C     110.00  3.000
 1ZV  CB    CA   C     110.50  1.500
 1ZV  HA    CA   N     110.00  3.000
 1ZV  CB    CA   N     110.40  1.500
 1ZV  C     CA   N     111.00  2.800
 1ZV  N1    C    O     121.07  3.000
 1ZV  N1    C    CA    117.22  3.000
 1ZV  O     C    CA    120.80  1.700
 1ZV  HB3   CB   HB2   106.60  3.000
 1ZV  HB3   CB   CG    108.65  3.000
 1ZV  HB2   CB   CG    109.54  3.000
 1ZV  HB3   CB   CA    108.02  3.000
 1ZV  HB2   CB   CA    110.27  3.000
 1ZV  CG    CB   CA    113.51  3.000
 1ZV  HG3   CG   HG2   106.57  3.000
 1ZV  HG3   CG   C1    109.86  3.000
 1ZV  HG2   CG   C1    109.53  3.000
 1ZV  HG3   CG   CB    108.46  3.000
 1ZV  HG2   CG   CB    109.90  3.000
 1ZV  C1    CG   CB    112.34  3.000
 1ZV  C6    C1   C2    118.35  3.000
 1ZV  C6    C1   CG    121.00  3.000
 1ZV  C2    C1   CG    120.59  3.000
 1ZV  HC2   C2   C3    119.60  3.000
 1ZV  HC2   C2   C1    119.48  3.000
 1ZV  C3    C2   C1    120.92  3.000
 1ZV  H6    C6   C5    119.60  3.000
 1ZV  H6    C6   C1    119.43  3.000
 1ZV  C5    C6   C1    120.97  3.000
 1ZV  H3    C3   C4    120.02  3.000
 1ZV  H3    C3   C2    119.81  3.000
 1ZV  C4    C3   C2    120.17  3.000
 1ZV  H5    C5   C4    120.10  3.000
 1ZV  H5    C5   C6    119.79  3.000
 1ZV  C4    C5   C6    120.11  3.000
 1ZV  H4    C4   C5    120.29  3.000
 1ZV  H4    C4   C3    120.23  3.000
 1ZV  C5    C4   C3    119.48  3.000
 1ZV  CD    N1   CA1   111.90  3.000
 1ZV  CD    N1   C     128.03  3.000
 1ZV  CA1   N1   C     119.86  3.000
 1ZV  HA1   CA1  CB1   110.94  3.000
 1ZV  HA1   CA1  C7    109.93  3.000
 1ZV  CB1   CA1  C7    109.56  3.000
 1ZV  HA1   CA1  N1    110.65  3.000
 1ZV  CB1   CA1  N1    104.35  3.000
 1ZV  C7    CA1  N1    111.29  3.000
 1ZV  N2    C7   O1    123.54  3.000
 1ZV  N2    C7   CA1   114.09  3.000
 1ZV  O1    C7   CA1   122.23  3.000
 1ZV  HB31  CB1  HB21  107.42  3.000
 1ZV  HB31  CB1  CG1   113.57  3.000
 1ZV  HB21  CB1  CG1   109.72  3.000
 1ZV  HB31  CB1  CA1   111.57  3.000
 1ZV  HB21  CB1  CA1   110.57  3.000
 1ZV  CG1   CB1  CA1   104.00  3.000
 1ZV  HG31  CG1  HG21  107.99  3.000
 1ZV  HG31  CG1  CD    109.73  3.000
 1ZV  HG21  CG1  CD    112.50  3.000
 1ZV  HG31  CG1  CB1   110.77  3.000
 1ZV  HG21  CG1  CB1   112.80  3.000
 1ZV  CD    CG1  CB1   103.01  3.000
 1ZV  HD3   CD   HD2   107.95  3.000
 1ZV  HD3   CD   CG1   111.43  3.000
 1ZV  HD2   CD   CG1   112.30  3.000
 1ZV  HD3   CD   N1    110.99  3.000
 1ZV  HD2   CD   N1    111.80  3.000
 1ZV  CG1   CD   N1    102.37  3.000
 1ZV  H1    N2   CA2   117.26  3.000
 1ZV  H1    N2   C7    118.74  3.000
 1ZV  CA2   N2   C7    123.99  3.000
 1ZV  HA2   CA2  CB2   108.82  3.000
 1ZV  HA2   CA2  C8    107.68  3.000
 1ZV  CB2   CA2  C8    113.79  3.000
 1ZV  HA2   CA2  N2    106.42  3.000
 1ZV  CB2   CA2  N2    112.03  3.000
 1ZV  C8    CA2  N2    107.75  3.000
 1ZV  C9    C8   O2    121.65  3.000
 1ZV  C9    C8   CA2   115.95  3.000
 1ZV  O2    C8   CA2   122.38  3.000
 1ZV  HB32  CB2  HB22  106.73  3.000
 1ZV  HB32  CB2  CG2   109.51  3.000
 1ZV  HB22  CB2  CG2   110.34  3.000
 1ZV  HB32  CB2  CA2   108.57  3.000
 1ZV  HB22  CB2  CA2   110.26  3.000
 1ZV  CG2   CB2  CA2   111.30  3.000
 1ZV  HG32  CG2  HG22  106.99  3.000
 1ZV  HG32  CG2  CD1   109.19  3.000
 1ZV  HG22  CG2  CD1   109.15  3.000
 1ZV  HG32  CG2  CB2   110.35  3.000
 1ZV  HG22  CG2  CB2   109.33  3.000
 1ZV  CD1   CG2  CB2   111.70  3.000
 1ZV  HD31  CD1  HD21  107.81  3.000
 1ZV  HD31  CD1  NE    110.10  3.000
 1ZV  HD21  CD1  NE    109.83  3.000
 1ZV  HD31  CD1  CG2   109.68  3.000
 1ZV  HD21  CD1  CG2   109.84  3.000
 1ZV  NE    CD1  CG2   109.56  3.000
 1ZV  HE    NE   CZ    117.51  3.000
 1ZV  HE    NE   CD1   117.55  3.000
 1ZV  CZ    NE   CD1   124.91  3.000
 1ZV  NH2   CZ   NH1   119.76  3.000
 1ZV  NH2   CZ   NE    119.73  3.000
 1ZV  NH1   CZ   NE    120.51  3.000
 1ZV  HH12  NH1  HH11  116.79  3.000
 1ZV  HH12  NH1  CZ    122.13  3.000
 1ZV  HH11  NH1  CZ    120.86  3.000
 1ZV  HH22  NH2  HH21  117.12  3.000
 1ZV  HH22  NH2  CZ    121.12  3.000
 1ZV  HH21  NH2  CZ    121.16  3.000
 1ZV  H11   C9   N3    107.72  3.000
 1ZV  H11   C9   O3    111.22  3.000
 1ZV  N3    C9   O3    107.51  3.000
 1ZV  H11   C9   C8    109.11  3.000
 1ZV  O3    C9   C8    111.25  3.000
 1ZV  N3    C9   C8    109.96  3.000
 1ZV  HO    O3   C9    109.10  3.000
 1ZV  HN    N3   C11   111.33  3.000
 1ZV  HN    N3   C9    111.98  3.000
 1ZV  C11   N3   C9    118.70  3.000
 1ZV  H12   C11  H111  105.30  3.000
 1ZV  H12   C11  C21   109.68  3.000
 1ZV  H111  C11  C21   108.75  3.000
 1ZV  H12   C11  N3    106.64  3.000
 1ZV  H111  C11  N3    113.09  3.000
 1ZV  C21   C11  N3    113.04  3.000
 1ZV  H22   C21  H21   105.92  3.000
 1ZV  H22   C21  C31   107.58  3.000
 1ZV  H21   C21  C31   111.27  3.000
 1ZV  H22   C21  C11   109.62  3.000
 1ZV  H21   C21  C11   109.97  3.000
 1ZV  C31   C21  C11   112.25  3.000
 1ZV  H32   C31  H31   105.90  3.000
 1ZV  H32   C31  C41   110.36  3.000
 1ZV  H31   C31  C41   108.34  3.000
 1ZV  H32   C31  C21   110.67  3.000
 1ZV  H31   C31  C21   107.84  3.000
 1ZV  C41   C31  C21   113.39  3.000
 1ZV  H42   C41  H41   105.95  3.000
 1ZV  H42   C41  C51   107.71  3.000
 1ZV  H41   C41  C51   110.58  3.000
 1ZV  H42   C41  C31   108.89  3.000
 1ZV  H41   C41  C31   110.61  3.000
 1ZV  C51   C41  C31   112.81  3.000
 1ZV  H52   C51  H51   106.25  3.000
 1ZV  H52   C51  C61   109.57  3.000
 1ZV  H51   C51  C61   109.28  3.000
 1ZV  H52   C51  C41   110.45  3.000
 1ZV  H51   C51  C41   107.90  3.000
 1ZV  C61   C51  C41   113.15  3.000
 1ZV  H62   C61  H61   105.48  3.000
 1ZV  H62   C61  C71   109.67  3.000
 1ZV  H61   C61  C71   109.22  3.000
 1ZV  H62   C61  C51   109.24  3.000
 1ZV  H61   C61  C51   108.69  3.000
 1ZV  C71   C61  C51   114.17  3.000
 1ZV  H72   C71  H71   105.58  3.000
 1ZV  H72   C71  C81   106.51  3.000
 1ZV  H71   C71  C81   108.63  3.000
 1ZV  H72   C71  C61   110.18  3.000
 1ZV  H71   C71  C61   110.09  3.000
 1ZV  C81   C71  C61   115.34  3.000
 1ZV  H81   C81  O8    108.59  3.000
 1ZV  H81   C81  C71   107.37  3.000
 1ZV  O8    C81  C71   108.72  3.000
 1ZV  H81   C81  N     111.78  3.000
 1ZV  O8    C81  N     109.98  3.000
 1ZV  C71   C81  N     110.30  3.000
 1ZV  HO8   O8   C81   109.24  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
 1ZV  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 1ZV  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 1ZV  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 1ZV  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 1ZV  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 1ZV  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 1ZV  CONST_07  CA1   N1   C    CA    180.00   0.0  0
 1ZV  CONST_08  CD    N1   C    CA      0.00   0.0  0
 1ZV  CONST_09  CA2   N2   C7   CA1   180.00   0.0  0
 1ZV  CONST_10  C3    C2   C1   CG    180.00   0.0  0
 1ZV  CONST_11  C5    C6   C1   CG    180.00   0.0  0
 1ZV  CONST_12  CA1   N1   C    O       0.00   0.0  0
 1ZV  CONST_13  CD    N1   C    O     180.00   0.0  0
 1ZV  CONST_14  CA2   N2   C7   O1      0.00   0.0  0
 1ZV  CONST_15  H3    C3   C2   C1    180.00   0.0  0
 1ZV  CONST_16  H5    C5   C6   C1    180.00   0.0  0
 1ZV  CONST_17  H6    C6   C1   C2    180.00   0.0  0
 1ZV  CONST_18  H4    C4   C3   C2    180.00   0.0  0
 1ZV  CONST_19  HC2   C2   C1   C6    180.00   0.0  0
 1ZV  CONST_20  H1    N2   C7   CA1     0.00   0.0  0
 1ZV  CONST_21  NH1   CZ   NE   CD1     0.00   0.0  0
 1ZV  CONST_22  NH2   CZ   NE   CD1   180.00   0.0  0
 1ZV  CONST_23  HH11  NH1  CZ   NE    180.00   0.0  0
 1ZV  CONST_24  HH12  NH1  CZ   NE      0.00   0.0  0
 1ZV  CONST_25  HH21  NH2  CZ   NE    180.00   0.0  0
 1ZV  CONST_26  HH22  NH2  CZ   NE      0.00   0.0  0
 1ZV  CONST_27  HE    NE   CZ   NH1   180.00   0.0  0
 1ZV  Var_01    CG1   CD   N1   C    -158.18  30.0  3
 1ZV  Var_02    CB1   CG1  CD   N1    -37.15  30.0  1
 1ZV  Var_03    CD    CG1  CB1  CA1    34.28  30.0  1
 1ZV  Var_04    C21   C11  N3   C9    -68.58  30.0  1
 1ZV  Var_05    C31   C21  C11  N3    161.10  30.0  1
 1ZV  Var_06    C41   C31  C21  C11  -164.77  30.0  1
 1ZV  Var_07    C51   C41  C31  C21   153.60  30.0  1
 1ZV  Var_08    C61   C51  C41  C31  -177.57  30.0  1
 1ZV  Var_09    C71   C61  C51  C41   166.27  30.0  1
 1ZV  Var_10    C81   C71  C61  C51   -93.70  30.0  1
 1ZV  Var_11    C1    CG   CB   CA    -52.79  30.0  3
 1ZV  Var_12    C2    C1   CG   CB    -70.97  30.0  2
 1ZV  Var_13    CD1   CG2  CB2  CA2  -176.54  30.0  3
 1ZV  Var_14    NE    CD1  CG2  CB2   178.65  30.0  3
 1ZV  Var_15    CZ    NE   CD1  CG2   177.61  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
 1ZV  chir_01  CA   N    C    CB   negativ
 1ZV  chir_02  CA1  N1   CB1  C7   negativ
 1ZV  chir_03  CA2  N2   C8   CB2  positiv
 1ZV  chir_04  C9   O3   N3   C8   positiv
 1ZV  chir_05  C81  C71  O8   N    negativ

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
 1ZV  plan-1  CG    0.020
 1ZV  plan-1  C1    0.020
 1ZV  plan-1  C2    0.020
 1ZV  plan-1  C6    0.020
 1ZV  plan-1  C3    0.020
 1ZV  plan-1  C5    0.020
 1ZV  plan-1  C4    0.020
 1ZV  plan-1  HC2   0.020
 1ZV  plan-1  H6    0.020
 1ZV  plan-1  H3    0.020
 1ZV  plan-1  H5    0.020
 1ZV  plan-1  H4    0.020
 1ZV  plan-2  CA1   0.020
 1ZV  plan-2  C7    0.020
 1ZV  plan-2  O1    0.020
 1ZV  plan-2  N2    0.020
 1ZV  plan-2  CA2   0.020
 1ZV  plan-2  H1    0.020
 1ZV  plan-3  CA    0.020
 1ZV  plan-3  C     0.020
 1ZV  plan-3  O     0.020
 1ZV  plan-3  N1    0.020
 1ZV  plan-3  CA1   0.020
 1ZV  plan-3  CD    0.020
 1ZV  plan-4  CA2   0.020
 1ZV  plan-4  C8    0.020
 1ZV  plan-4  O2    0.020
 1ZV  plan-4  C9    0.020
 1ZV  plan-5  CD1   0.020
 1ZV  plan-5  NE    0.020
 1ZV  plan-5  CZ    0.020
 1ZV  plan-5  NH1   0.020
 1ZV  plan-5  NH2   0.020
 1ZV  plan-5  HE    0.020
 1ZV  plan-5  HH11  0.020
 1ZV  plan-5  HH12  0.020
 1ZV  plan-5  HH21  0.020
 1ZV  plan-5  HH22  0.020

