# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 06:44:54 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C
#
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
 2ZS  2ZS  N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide  peptide  91  43  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2ZS
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
 2ZS  O1    O  O2    0  -0.481  -8.3377   1.5690  -1.1981
 2ZS  C2    C  CH2   0  -0.192  -7.9438   2.1816   0.0095
 2ZS  C3    C  CH2   0  -0.306  -6.8702   1.3831   0.7209
 2ZS  N4    N  NT    0  -0.512  -5.7341   1.1718  -0.1626
 2ZS  C5    C  CH2   0  -0.338  -6.1188   0.6126  -1.4480
 2ZS  C6    C  CH2   0  -0.178  -7.2357   1.4390  -2.0624
 2ZS  C     C  C     0   0.763  -4.5100   0.9652   0.4212
 2ZS  O     O  O     0  -0.534  -4.3199   1.1848   1.6114
 2ZS  N     N  NH1   0  -0.682  -3.5021   0.5582  -0.3986
 2ZS  CA    C  CH1   0  -0.212  -2.2490   0.0866   0.1169
 2ZS  C1    C  C     0   0.574  -1.1046   0.6294  -0.7289
 2ZS  O2    O  O     0  -0.485  -1.2214   0.8020  -1.9314
 2ZS  CB    C  CH2   0  -0.520  -2.1802  -1.4577   0.1110
 2ZS  CG    C  CR6   0   0.144  -3.2930  -2.0450   0.9277
 2ZS  CD1   C  CR16  0  -0.307  -4.5035  -2.3940   0.3350
 2ZS  CD2   C  CR16  0  -0.293  -3.1584  -2.1886   2.3062
 2ZS  CE1   C  CR16  0  -0.237  -5.5598  -2.8669   1.1028
 2ZS  CE2   C  CR16  0  -0.243  -4.2082  -2.6670   3.0765
 2ZS  CZ    C  CR16  0  -0.270  -5.4152  -3.0039   2.4765
 2ZS  N1    N  NH1   0  -0.624   0.0337   0.8298  -0.0475
 2ZS  CA1   C  CH1   0  -0.232   1.2799   1.2163  -0.6523
 2ZS  CB1   C  CH2   0  -0.533   1.6098   2.6897  -0.4007
 2ZS  SG    S  S2    0  -0.020   0.3710   3.7554  -1.1845
 2ZS  CS    C  CH3   0  -0.765   0.9806   5.3564  -0.6127
 2ZS  C4    C  C     0   0.579   2.4011   0.3671  -0.0506
 2ZS  O3    O  O     0  -0.472   2.3531   0.0086   1.1141
 2ZS  N2    N  NH1   0  -0.637   3.4177   0.1185  -0.8877
 2ZS  CA2   C  CH1   0  -0.135   4.6204  -0.6075  -0.5334
 2ZS  CB2   C  CH2   0  -0.413   4.8020  -1.8433  -1.4136
 2ZS  CG1   C  CH1   0  -0.227   3.6415  -2.8357  -1.3753
 2ZS  CD11  C  CH2   0  -0.413   3.8905  -3.9737  -2.3679
 2ZS  CD21  C  CH2   0  -0.430   3.3870  -3.4048   0.0207
 2ZS  CE11  C  CH2   0  -0.431   2.7534  -4.9900  -2.3723
 2ZS  CE21  C  CH2   0  -0.428   2.2484  -4.4203   0.0228
 2ZS  CZ1   C  CH2   0  -0.429   2.4981  -5.5454  -0.9755
 2ZS  CH    C  CH1   0  -0.046   5.8366   0.3321  -0.6400
 2ZS  OH    O  OH1   0  -0.663   6.0194   0.7935  -1.9464
 2ZS  C7    C  C     0   0.561   5.6762   1.5102   0.3088
 2ZS  O11   O  O     0  -0.448   5.5128   2.6390  -0.0891
 2ZS  O21   O  O2    0  -0.450   5.7333   1.1456   1.5680
 2ZS  CM    C  CH1   0   0.003   5.6268   2.1485   2.6127
 2ZS  CM1   C  CH3   0  -0.675   4.1750   2.5128   2.8501
 2ZS  CM2   C  CH3   0  -0.672   6.2787   1.5416   3.8366
 2ZS  H21   H  HCH2  0   0.207  -7.5771   3.2005  -0.1787
 2ZS  H22   H  HCH2  0   0.243  -8.8268   2.2540   0.6456
 2ZS  H31   H  HCH2  0   0.264  -6.5543   1.9279   1.6067
 2ZS  H32   H  HCH2  0   0.228  -7.2793   0.4195   1.0514
 2ZS  H51   H  HCH2  0   0.256  -5.2967   0.6312  -2.1613
 2ZS  H52   H  HCH2  0   0.240  -6.4371  -0.4316  -1.3354
 2ZS  H61   H  HCH2  0   0.247  -7.5828   0.9525  -2.9745
 2ZS  H62   H  HCH2  0   0.209  -6.8396   2.4276  -2.3331
 2ZS  H     H  HNH1  0   0.392  -3.6695   0.3653  -1.3708
 2ZS  HA    H  HCH1  0   0.291  -2.1502   0.4382   1.1435
 2ZS  HB2   H  HCH2  0   0.263  -2.2412  -1.8069  -0.9228
 2ZS  HB3   H  HCH2  0   0.258  -1.2092  -1.7734   0.5004
 2ZS  HD1   H  HCR6  0   0.244  -4.6228  -2.2968  -0.7380
 2ZS  HD2   H  HCR6  0   0.244  -2.2222  -1.9199   2.7831
 2ZS  HE1   H  HCR6  0   0.251  -6.4948  -3.1338   0.6268
 2ZS  HE2   H  HCR6  0   0.252  -4.0848  -2.7764   4.1465
 2ZS  HZ    H  HCR6  0   0.252  -6.2367  -3.3758   3.0753
 2ZS  H1    H  HNH1  0   0.404   0.0385   0.6976   0.9532
 2ZS  HA1   H  HCH1  0   0.293   1.2068   1.0397  -1.7271
 2ZS  HB21  H  HCH2  0   0.273   1.6247   2.8835   0.6748
 2ZS  HB31  H  HCH2  0   0.275   2.5982   2.9229  -0.8026
 2ZS  HCS1  H  HCH3  0   0.277   0.3154   6.1201  -1.0114
 2ZS  HCS2  H  HCH3  0   0.263   0.9667   5.4163   0.4748
 2ZS  HCS3  H  HCH3  0   0.263   1.9893   5.5496  -0.9742
 2ZS  HN1   H  HNH1  0   0.404   3.3192   0.3958  -1.8532
 2ZS  HA2   H  HCH1  0   0.281   4.5226  -0.9164   0.5071
 2ZS  HB1   H  HCH2  0   0.236   4.9659  -1.5282  -2.4486
 2ZS  HB22  H  HCH2  0   0.230   5.7214  -2.3458  -1.0959
 2ZS  HG    H  HCH1  0   0.210   2.7320  -2.3138  -1.7001
 2ZS  HD11  H  HCH2  0   0.224   4.0315  -3.5624  -3.3719
 2ZS  HD12  H  HCH2  0   0.205   4.8289  -4.4768  -2.1057
 2ZS  HD21  H  HCH2  0   0.204   4.3040  -3.8888   0.3790
 2ZS  HD22  H  HCH2  0   0.234   3.1620  -2.6062   0.7310
 2ZS  HE11  H  HCH2  0   0.207   1.8411  -4.5076  -2.7397
 2ZS  HE12  H  HCH2  0   0.225   2.9770  -5.8007  -3.0702
 2ZS  HE21  H  HCH2  0   0.225   2.1143  -4.8282   1.0278
 2ZS  HE22  H  HCH2  0   0.205   1.3107  -3.9130  -0.2310
 2ZS  HZ1   H  HCH2  0   0.225   1.6513  -6.2360  -0.9893
 2ZS  HZ2   H  HCH2  0   0.206   3.3685  -6.1271  -0.6527
 2ZS  HC    H  HCH1  0   0.273   6.7241  -0.2345  -0.3354
 2ZS  HH    H  HOH1  0   0.449   5.6960   1.7022  -1.9965
 2ZS  HM    H  HCH1  0   0.246   6.1871   3.0319   2.2981
 2ZS  HM11  H  HCH3  0   0.236   3.5962   1.6405   3.1536
 2ZS  HM12  H  HCH3  0   0.242   4.1178   3.2534   3.6479
 2ZS  HM13  H  HCH3  0   0.239   3.7107   2.9466   1.9659
 2ZS  HM21  H  HCH3  0   0.245   7.3175   1.2722   3.6459
 2ZS  HM22  H  HCH3  0   0.239   6.2676   2.2666   4.6498
 2ZS  HM23  H  HCH3  0   0.234   5.7417   0.6530   4.1710

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
 2ZS  O1    C2    single    1.410  0.020  1.410
 2ZS  O1    C6    single    1.406  0.020  1.406
 2ZS  C2    C3    single    1.515  0.020  1.515
 2ZS  C2    H21   single    0.970  0.020  1.090
 2ZS  C2    H22   single    0.970  0.020  1.090
 2ZS  C3    N4    single    1.455  0.020  1.455
 2ZS  C3    H31   single    0.970  0.020  1.090
 2ZS  C3    H32   single    0.970  0.020  1.090
 2ZS  N4    C5    single    1.454  0.020  1.454
 2ZS  N4    C     single    1.372  0.020  1.372
 2ZS  C5    C6    single    1.519  0.020  1.519
 2ZS  C5    H51   single    0.970  0.020  1.090
 2ZS  C5    H52   single    0.970  0.020  1.090
 2ZS  C6    H61   single    0.970  0.020  1.090
 2ZS  C6    H62   single    0.970  0.020  1.090
 2ZS  C     O     double    1.231  0.020  1.231
 2ZS  N     CA    single    1.458  0.019  1.458
 2ZS  N     H     single    0.860  0.020  0.860
 2ZS  CA    C1    single    1.523  0.020  1.523
 2ZS  CA    CB    single    1.521  0.033  1.521
 2ZS  CA    HA    single    0.970  0.020  0.970
 2ZS  C1    O2    double    1.220  0.020  1.220
 2ZS  CB    CG    single    1.500  0.020  1.500
 2ZS  CB    HB2   single    0.970  0.020  1.090
 2ZS  CB    HB3   single    0.970  0.020  1.090
 2ZS  CG    CD1   aromatic  1.392  0.020  1.392
 2ZS  CG    CD2   aromatic  1.392  0.020  1.392
 2ZS  CD1   CE1   aromatic  1.389  0.020  1.389
 2ZS  CD1   HD1   single    0.930  0.020  1.080
 2ZS  CD2   CE2   aromatic  1.387  0.020  1.387
 2ZS  CD2   HD2   single    0.930  0.020  1.080
 2ZS  CE1   CZ    aromatic  1.388  0.020  1.388
 2ZS  CE1   HE1   single    0.930  0.020  1.080
 2ZS  CE2   CZ    aromatic  1.389  0.020  1.389
 2ZS  CE2   HE2   single    0.930  0.020  1.080
 2ZS  CZ    HZ    single    0.930  0.020  1.080
 2ZS  N1    CA1   single    1.438  0.020  1.438
 2ZS  N1    H1    single    0.860  0.020  1.020
 2ZS  CA1   CB1   single    1.531  0.020  1.531
 2ZS  CA1   C4    single    1.530  0.020  1.530
 2ZS  CA1   HA1   single    0.970  0.020  1.090
 2ZS  CB1   SG    single    1.812  0.020  1.812
 2ZS  CB1   HB21  single    0.970  0.020  1.090
 2ZS  CB1   HB31  single    0.970  0.020  1.090
 2ZS  SG    CS    single    1.806  0.020  1.806
 2ZS  CS    HCS1  single    0.970  0.020  1.090
 2ZS  CS    HCS2  single    0.970  0.020  1.090
 2ZS  CS    HCS3  single    0.970  0.020  1.090
 2ZS  C4    O3    double    1.220  0.020  1.220
 2ZS  N2    CA2   single    1.449  0.020  1.449
 2ZS  N2    HN1   single    0.860  0.020  1.020
 2ZS  CA2   CB2   single    1.528  0.020  1.528
 2ZS  CA2   CH    single    1.540  0.020  1.540
 2ZS  CA2   HA2   single    0.970  0.020  1.090
 2ZS  CB2   CG1   single    1.527  0.020  1.527
 2ZS  CB2   HB1   single    0.970  0.020  1.090
 2ZS  CB2   HB22  single    0.970  0.020  1.090
 2ZS  CG1   CD11  single    1.530  0.020  1.530
 2ZS  CG1   CD21  single    1.529  0.020  1.529
 2ZS  CG1   HG    single    0.970  0.020  1.090
 2ZS  CD11  CE11  single    1.525  0.020  1.525
 2ZS  CD11  HD11  single    0.970  0.020  1.090
 2ZS  CD11  HD12  single    0.970  0.020  1.090
 2ZS  CD21  CE21  single    1.526  0.020  1.526
 2ZS  CD21  HD21  single    0.970  0.020  1.090
 2ZS  CD21  HD22  single    0.970  0.020  1.090
 2ZS  CE11  CZ1   single    1.525  0.020  1.525
 2ZS  CE11  HE11  single    0.970  0.020  1.090
 2ZS  CE11  HE12  single    0.970  0.020  1.090
 2ZS  CE21  CZ1   single    1.525  0.020  1.525
 2ZS  CE21  HE21  single    0.970  0.020  1.090
 2ZS  CE21  HE22  single    0.970  0.020  1.090
 2ZS  CZ1   HZ1   single    0.970  0.020  1.090
 2ZS  CZ1   HZ2   single    0.970  0.020  1.090
 2ZS  CH    OH    single    1.397  0.020  1.397
 2ZS  CH    C7    single    1.521  0.020  1.521
 2ZS  CH    HC    single    0.970  0.020  1.090
 2ZS  OH    HH    single    0.850  0.020  0.980
 2ZS  C7    O11   double    1.208  0.020  1.208
 2ZS  C7    O21   single    1.312  0.020  1.312
 2ZS  O21   CM    single    1.452  0.020  1.452
 2ZS  CM    CM1   single    1.516  0.020  1.516
 2ZS  CM    CM2   single    1.514  0.020  1.514
 2ZS  CM    HM    single    0.970  0.020  1.090
 2ZS  CM1   HM11  single    0.970  0.020  1.090
 2ZS  CM1   HM12  single    0.970  0.020  1.090
 2ZS  CM1   HM13  single    0.970  0.020  1.090
 2ZS  CM2   HM21  single    0.970  0.020  1.090
 2ZS  CM2   HM22  single    0.970  0.020  1.090
 2ZS  CM2   HM23  single    0.970  0.020  1.090
 2ZS  C     N     single    1.361  0.020  1.361
 2ZS  C1    N1    single    1.342  0.020  1.342
 2ZS  C4    N2    single    1.340  0.020  1.340

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
 2ZS  C6    O1    C2    110.34  3.000
 2ZS  H22   C2    H21   107.96  3.000
 2ZS  H22   C2    C3    109.56  3.000
 2ZS  H21   C2    C3    109.42  3.000
 2ZS  H22   C2    O1    107.59  3.000
 2ZS  H21   C2    O1    110.44  3.000
 2ZS  C3    C2    O1    111.78  3.000
 2ZS  H32   C3    H31   107.64  3.000
 2ZS  H32   C3    N4    110.27  3.000
 2ZS  H31   C3    N4    109.93  3.000
 2ZS  H32   C3    C2    109.86  3.000
 2ZS  H31   C3    C2    108.93  3.000
 2ZS  N4    C3    C2    110.17  3.000
 2ZS  C     N4    C5    123.68  3.000
 2ZS  C     N4    C3    117.41  3.000
 2ZS  C5    N4    C3    112.73  3.000
 2ZS  H52   C5    H51   107.61  3.000
 2ZS  H52   C5    C6    110.24  3.000
 2ZS  H51   C5    C6    106.31  3.000
 2ZS  H52   C5    N4    110.61  3.000
 2ZS  H51   C5    N4    111.90  3.000
 2ZS  C6    C5    N4    110.05  3.000
 2ZS  H62   C6    H61   108.06  3.000
 2ZS  H62   C6    C5    108.91  3.000
 2ZS  H61   C6    C5    109.24  3.000
 2ZS  H62   C6    O1    110.53  3.000
 2ZS  H61   C6    O1    107.81  3.000
 2ZS  C5    C6    O1    112.20  3.000
 2ZS  N     C     O     121.59  3.000
 2ZS  N     C     N4    116.70  3.000
 2ZS  O     C     N4    121.66  3.000
 2ZS  H     N     CA    114.00  3.000
 2ZS  H     N     C     121.10  3.000
 2ZS  CA    N     C     111.00  2.800
 2ZS  HA    CA    CB    109.00  3.000
 2ZS  HA    CA    C1    109.88  3.000
 2ZS  CB    CA    C1    108.69  3.000
 2ZS  HA    CA    N     110.00  3.000
 2ZS  CB    CA    N     110.40  1.500
 2ZS  C1    CA    N     109.85  3.000
 2ZS  N1    C1    O2    124.09  3.000
 2ZS  N1    C1    CA    114.12  3.000
 2ZS  O2    C1    CA    121.71  3.000
 2ZS  HB3   CB    HB2   107.12  3.000
 2ZS  HB3   CB    CG    110.61  3.000
 2ZS  HB2   CB    CG    110.40  3.000
 2ZS  HB3   CB    CA    109.08  3.000
 2ZS  HB2   CB    CA    108.68  3.000
 2ZS  CG    CB    CA    110.85  3.000
 2ZS  CD2   CG    CD1   118.66  3.000
 2ZS  CD2   CG    CB    120.50  3.000
 2ZS  CD1   CG    CB    120.76  3.000
 2ZS  HD1   CD1   CE1   119.61  3.000
 2ZS  HD1   CD1   CG    119.64  3.000
 2ZS  CE1   CD1   CG    120.75  3.000
 2ZS  HD2   CD2   CE2   119.64  3.000
 2ZS  HD2   CD2   CG    119.56  3.000
 2ZS  CE2   CD2   CG    120.80  3.000
 2ZS  HE1   CE1   CZ    120.05  3.000
 2ZS  HE1   CE1   CD1   119.85  3.000
 2ZS  CZ    CE1   CD1   120.10  3.000
 2ZS  HE2   CE2   CZ    120.09  3.000
 2ZS  HE2   CE2   CD2   119.83  3.000
 2ZS  CZ    CE2   CD2   120.08  3.000
 2ZS  HZ    CZ    CE2   120.24  3.000
 2ZS  HZ    CZ    CE1   120.15  3.000
 2ZS  CE2   CZ    CE1   119.60  3.000
 2ZS  H1    N1    CA1   116.62  3.000
 2ZS  H1    N1    C1    119.21  3.000
 2ZS  CA1   N1    C1    124.18  3.000
 2ZS  HA1   CA1   C4    110.27  3.000
 2ZS  HA1   CA1   CB1   109.39  3.000
 2ZS  C4    CA1   CB1   108.16  3.000
 2ZS  HA1   CA1   N1    108.21  3.000
 2ZS  C4    CA1   N1    108.69  3.000
 2ZS  CB1   CA1   N1    112.11  3.000
 2ZS  HB31  CB1   HB21  108.18  3.000
 2ZS  HB31  CB1   SG    109.51  3.000
 2ZS  HB21  CB1   SG    109.30  3.000
 2ZS  HB31  CB1   CA1   109.88  3.000
 2ZS  HB21  CB1   CA1   109.60  3.000
 2ZS  SG    CB1   CA1   110.34  3.000
 2ZS  CS    SG    CB1    98.84  3.000
 2ZS  HCS3  CS    HCS2  109.48  3.000
 2ZS  HCS3  CS    HCS1  108.66  3.000
 2ZS  HCS2  CS    HCS1  108.62  3.000
 2ZS  HCS3  CS    SG    111.40  3.000
 2ZS  HCS2  CS    SG    111.13  3.000
 2ZS  HCS1  CS    SG    107.45  3.000
 2ZS  N2    C4    O3    124.88  3.000
 2ZS  N2    C4    CA1   114.41  3.000
 2ZS  O3    C4    CA1   120.66  3.000
 2ZS  HN1   N2    CA2   116.91  3.000
 2ZS  HN1   N2    C4    118.19  3.000
 2ZS  CA2   N2    C4    124.75  3.000
 2ZS  HA2   CA2   CH    108.05  3.000
 2ZS  HA2   CA2   CB2   109.35  3.000
 2ZS  CH    CA2   CB2   111.07  3.000
 2ZS  HA2   CA2   N2    107.52  3.000
 2ZS  CH    CA2   N2    109.44  3.000
 2ZS  CB2   CA2   N2    111.29  3.000
 2ZS  HB22  CB2   HB1   106.32  3.000
 2ZS  HB22  CB2   CG1   109.42  3.000
 2ZS  HB1   CB2   CG1   108.94  3.000
 2ZS  HB22  CB2   CA2   107.69  3.000
 2ZS  HB1   CB2   CA2   109.26  3.000
 2ZS  CG1   CB2   CA2   114.88  3.000
 2ZS  HG    CG1   CD21  108.01  3.000
 2ZS  HG    CG1   CD11  107.24  3.000
 2ZS  CD21  CG1   CD11  110.03  3.000
 2ZS  HG    CG1   CB2   108.25  3.000
 2ZS  CD21  CG1   CB2   113.04  3.000
 2ZS  CD11  CG1   CB2   110.08  3.000
 2ZS  HD12  CD11  HD11  106.35  3.000
 2ZS  HD12  CD11  CE11  109.46  3.000
 2ZS  HD11  CD11  CE11  110.12  3.000
 2ZS  HD12  CD11  CG1   108.98  3.000
 2ZS  HD11  CD11  CG1   109.67  3.000
 2ZS  CE11  CD11  CG1   112.09  3.000
 2ZS  HD22  CD21  HD21  106.40  3.000
 2ZS  HD22  CD21  CE21  109.39  3.000
 2ZS  HD21  CD21  CE21  109.26  3.000
 2ZS  HD22  CD21  CG1   110.85  3.000
 2ZS  HD21  CD21  CG1   108.86  3.000
 2ZS  CE21  CD21  CG1   111.92  3.000
 2ZS  HE12  CE11  HE11  106.43  3.000
 2ZS  HE12  CE11  CZ1   110.43  3.000
 2ZS  HE11  CE11  CZ1   109.16  3.000
 2ZS  HE12  CE11  CD11  110.10  3.000
 2ZS  HE11  CE11  CD11  109.18  3.000
 2ZS  CZ1   CE11  CD11  111.40  3.000
 2ZS  HE22  CE21  HE21  106.31  3.000
 2ZS  HE22  CE21  CZ1   109.27  3.000
 2ZS  HE21  CE21  CZ1   110.29  3.000
 2ZS  HE22  CE21  CD21  109.28  3.000
 2ZS  HE21  CE21  CD21  109.95  3.000
 2ZS  CZ1   CE21  CD21  111.59  3.000
 2ZS  HZ2   CZ1   HZ1   106.48  3.000
 2ZS  HZ2   CZ1   CE21  109.21  3.000
 2ZS  HZ1   CZ1   CE21  110.35  3.000
 2ZS  HZ2   CZ1   CE11  109.29  3.000
 2ZS  HZ1   CZ1   CE11  110.39  3.000
 2ZS  CE21  CZ1   CE11  111.01  3.000
 2ZS  HC    CH    C7    108.20  3.000
 2ZS  HC    CH    OH    108.93  3.000
 2ZS  C7    CH    OH    109.95  3.000
 2ZS  HC    CH    CA2   107.74  3.000
 2ZS  C7    CH    CA2   110.24  3.000
 2ZS  OH    CH    CA2   111.68  3.000
 2ZS  HH    OH    CH    108.38  3.000
 2ZS  O21   C7    O11   125.57  3.000
 2ZS  O21   C7    CH    112.26  3.000
 2ZS  O11   C7    CH    122.18  3.000
 2ZS  CM    O21   C7    119.69  3.000
 2ZS  HM    CM    CM2   109.64  3.000
 2ZS  HM    CM    CM1   110.00  3.000
 2ZS  CM2   CM    CM1   112.48  3.000
 2ZS  HM    CM    O21   108.28  3.000
 2ZS  CM2   CM    O21   105.86  3.000
 2ZS  CM1   CM    O21   110.43  3.000
 2ZS  HM13  CM1   HM12  107.53  3.000
 2ZS  HM13  CM1   HM11  108.58  3.000
 2ZS  HM12  CM1   HM11  108.18  3.000
 2ZS  HM13  CM1   CM    112.15  3.000
 2ZS  HM12  CM1   CM    109.16  3.000
 2ZS  HM11  CM1   CM    111.10  3.000
 2ZS  HM23  CM2   HM22  107.95  3.000
 2ZS  HM23  CM2   HM21  108.75  3.000
 2ZS  HM22  CM2   HM21  107.75  3.000
 2ZS  HM23  CM2   CM    111.25  3.000
 2ZS  HM22  CM2   CM    109.41  3.000
 2ZS  HM21  CM2   CM    111.60  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
 2ZS  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 2ZS  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 2ZS  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 2ZS  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 2ZS  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 2ZS  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 2ZS  CONST_07  CE1   CD1   CG    CB     180.00   0.0  0
 2ZS  CONST_08  CE2   CD2   CG    CB     180.00   0.0  0
 2ZS  CONST_09  HE1   CE1   CD1   CG     180.00   0.0  0
 2ZS  CONST_10  HE2   CE2   CD2   CG     180.00   0.0  0
 2ZS  CONST_11  HD2   CD2   CG    CD1    180.00   0.0  0
 2ZS  CONST_12  HZ    CZ    CE1   CD1    180.00   0.0  0
 2ZS  CONST_13  HD1   CD1   CG    CD2    180.00   0.0  0
 2ZS  CONST_14  O     C     N4    C3       0.00   0.0  0
 2ZS  CONST_16  N     C     N4    C3     180.00   0.0  0
 2ZS  CONST_18  CA    N     C     N4     180.00   0.0  0
 2ZS  CONST_19  H     N     C     N4       0.00   0.0  0
 2ZS  CONST_20  CA    N     C     O        0.00   0.0  0
 2ZS  CONST_21  CA1   N1    C1    CA     180.00   0.0  0
 2ZS  CONST_22  CA1   N1    C1    O2       0.00   0.0  0
 2ZS  CONST_23  CA2   N2    C4    CA1    180.00   0.0  0
 2ZS  CONST_24  CA2   N2    C4    O3       0.00   0.0  0
 2ZS  CONST_25  H1    N1    C1    CA       0.00   0.0  0
 2ZS  CONST_26  HN1   N2    C4    CA1      0.00   0.0  0
 2ZS  Var_01    N4    C3    C2    O1      55.56  30.0  1
 2ZS  Var_02    N4    C5    C6    O1     -54.82  30.0  1
 2ZS  Var_03    C5    C6    O1    C2      59.04  30.0  1
 2ZS  Var_04    C5    N4    C3    C2     -51.99  30.0  1
 2ZS  Var_05    C6    C5    N4    C3      51.44  30.0  1
 2ZS  Var_06    CZ1   CE11  CD11  CG1    -55.57  30.0  1
 2ZS  Var_07    CZ1   CE21  CD21  CG1     55.57  30.0  1
 2ZS  Var_08    CE21  CZ1   CE11  CD11    54.70  30.0  1
 2ZS  Var_09    CE11  CZ1   CE21  CD21   -54.78  30.0  1
 2ZS  Var_10    CD1   CG    CB    CA      92.23  30.0  2
 2ZS  Var_11    CM1   CM    O21   C7      80.74  30.0  3
 2ZS  Var_12    HCS1  CS    SG    CB1   -179.76  30.0  3
 2ZS  Var_13    HB21  CB1   SG    CS      55.80  30.0  1
 2ZS  Var_14    HM11  CM1   CM    O21     59.85  30.0  3
 2ZS  Var_15    HM21  CM2   CM    O21     58.51  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
 2ZS  chir_01  CA   N    C1    CB    positiv
 2ZS  chir_02  CA1  N1   CB1   C4    negativ
 2ZS  chir_03  CA2  N2   CB2   CH    negativ
 2ZS  chir_04  CG1  CB2  CD11  CD21  negativ
 2ZS  chir_05  CH   OH   CA2   C7    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
 2ZS  plan-1  CH   0.020
 2ZS  plan-1  C7   0.020
 2ZS  plan-1  O11  0.020
 2ZS  plan-1  O21  0.020
 2ZS  plan-2  CB   0.020
 2ZS  plan-2  CG   0.020
 2ZS  plan-2  CD1  0.020
 2ZS  plan-2  CD2  0.020
 2ZS  plan-2  CE1  0.020
 2ZS  plan-2  CE2  0.020
 2ZS  plan-2  CZ   0.020
 2ZS  plan-2  HD1  0.020
 2ZS  plan-2  HD2  0.020
 2ZS  plan-2  HE1  0.020
 2ZS  plan-2  HE2  0.020
 2ZS  plan-2  HZ   0.020
 2ZS  plan-3  C3   0.020
 2ZS  plan-3  N4   0.020
 2ZS  plan-3  C5   0.020
 2ZS  plan-3  C    0.020
 2ZS  plan-3  O    0.020
 2ZS  plan-3  N    0.020
 2ZS  plan-3  CA   0.020
 2ZS  plan-3  H    0.020
 2ZS  plan-4  CA   0.020
 2ZS  plan-4  C1   0.020
 2ZS  plan-4  O2   0.020
 2ZS  plan-4  N1   0.020
 2ZS  plan-4  CA1  0.020
 2ZS  plan-4  H1   0.020
 2ZS  plan-5  CA1  0.020
 2ZS  plan-5  C4   0.020
 2ZS  plan-5  O3   0.020
 2ZS  plan-5  N2   0.020
 2ZS  plan-5  CA2  0.020
 2ZS  plan-5  HN1  0.020

