# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 20:04:17 2020
#   Inital geometry file: a 237 line input string
#   Ligand name: N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(3S,4S)-3-hydroxy-6-methyl-1-{[(2S)-2-methylbutyl]amino}-1-oxoheptan-4-yl]-N~6~-(methylcarbamothioyl)-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N(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
 1Z1  1Z1  N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(3S,4S)-3-hydroxy-6-methyl-1-{[(2S)-2-methylbutyl]amino}-1-oxoheptan-4-yl]-N~6~-(methylcarbamothioyl)-L-lysinamide  peptide  104  47  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1Z1
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
 1Z1  N     N  NH1   0  -0.632  -5.2992  -0.8217  -1.0091
 1Z1  CA    C  CH2   0  -0.242  -6.5327  -0.3744  -1.6150
 1Z1  CB    C  CH1   0  -0.263  -6.2950   0.5085  -2.8398
 1Z1  CG1   C  CH2   0  -0.413  -7.6471   1.0073  -3.3535
 1Z1  CG2   C  CH3   0  -0.660  -5.5061  -0.2343  -3.9124
 1Z1  CD1   C  CH3   0  -0.668  -7.5541   2.0599  -4.4492
 1Z1  N1    N  NH1   0  -0.658  -1.5717  -2.0017   2.1377
 1Z1  CA1   C  CH1   0  -0.120  -2.4736  -3.1387   2.1129
 1Z1  CB1   C  CH2   0  -0.417  -2.6150  -3.7320   3.5124
 1Z1  CG    C  CH1   0  -0.230  -1.3050  -4.1917   4.1553
 1Z1  CD11  C  CH3   0  -0.651  -1.5816  -4.7289   5.5561
 1Z1  CD2   C  CH3   0  -0.666  -0.5739  -5.2329   3.3134
 1Z1  CH    C  CH1   0   0.054  -3.8333  -2.7491   1.5174
 1Z1  OH    O  OH1   0  -0.660  -4.4960  -1.7705   2.2881
 1Z1  CM    C  CH2   0  -0.608  -3.7188  -2.3064   0.0605
 1Z1  C     C  C     0   0.554  -5.0924  -2.0543  -0.5240
 1Z1  O     O  O     0  -0.509  -5.9419  -2.9371  -0.5423
 1Z1  N2    N  NH1   0  -0.637   1.5205  -0.6083   0.7921
 1Z1  CA2   C  CH1   0  -0.210   0.3068  -0.5873   1.5687
 1Z1  C1    C  C     0   0.579  -0.5406  -1.8348   1.2842
 1Z1  O1    O  O     0  -0.449  -0.2950  -2.5955   0.3682
 1Z1  CB2   C  CH2   0  -0.443  -0.5234   0.6963   1.4241
 1Z1  CG3   C  CH2   0  -0.423   0.2816   1.9719   1.6261
 1Z1  CD    C  CH2   0  -0.478  -0.6131   3.2040   1.5848
 1Z1  CE    C  CH2   0  -0.214   0.1819   4.4868   1.7647
 1Z1  NZ    N  NH1   0  -0.627  -0.6988   5.6314   1.6786
 1Z1  C2    C  C     0   0.426  -0.3262   6.9000   1.8877
 1Z1  S     S  S1    0  -0.462   1.2508   7.3080   2.3248
 1Z1  N3    N  NH1   0  -0.611  -1.2779   7.8284   1.7309
 1Z1  CM1   C  CH3   0  -0.494  -1.0720   9.2417   1.9265
 1Z1  N4    N  NC1   0  -0.712   3.1114  -0.6239  -2.4656
 1Z1  CA3   C  CH1   0  -0.235   3.0676  -0.3798  -1.0412
 1Z1  O2    O  O     0  -0.479   0.7232   0.0810  -1.2217
 1Z1  CB3   C  CH2   0  -0.535   3.7679   0.9554  -0.7331
 1Z1  CG4   C  CR6   0   0.171   5.2175   0.9337  -1.1204
 1Z1  CD12  C  CR16  0  -0.310   5.6551   1.5106  -2.3080
 1Z1  CD21  C  CR16  0  -0.303   6.1519   0.3083  -0.2983
 1Z1  CE1   C  CR16  0  -0.244   6.9960   1.4668  -2.6671
 1Z1  CE2   C  CR16  0  -0.240   7.4923   0.2588  -0.6532
 1Z1  CZ    C  CR16  0  -0.272   7.9189   0.8388  -1.8414
 1Z1  O11   O  OS    0  -0.666   3.0252  -2.0847  -4.4448
 1Z1  O21   O  OS    0  -0.662   4.3281  -2.8049  -2.4244
 1Z1  N5    N  N     0  -0.560   1.8430  -2.9131  -2.3222
 1Z1  C11   C  CH3   0  -0.519   0.5629  -2.6682  -2.9685
 1Z1  C21   C  CH3   0  -0.509   1.9877  -4.2323  -1.7276
 1Z1  HN1   H  HNH1  0   0.394  -4.5638  -0.1404  -0.9103
 1Z1  HA1   H  HCH2  0   0.236  -7.1105  -1.2532  -1.9046
 1Z1  HA2   H  HCH2  0   0.239  -7.1316   0.1746  -0.8807
 1Z1  HB    H  HCH1  0   0.221  -5.7146   1.3844  -2.5197
 1Z1  HG11  H  HCH2  0   0.214  -8.2299   0.1522  -3.7134
 1Z1  HG12  H  HCH2  0   0.222  -8.2098   1.4241  -2.5126
 1Z1  HG21  H  HCH3  0   0.230  -4.5281  -0.5504  -3.5484
 1Z1  HG22  H  HCH3  0   0.215  -6.0455  -1.1280  -4.2357
 1Z1  HG23  H  HCH3  0   0.234  -5.3386   0.3881  -4.7914
 1Z1  HD1   H  HCH3  0   0.222  -7.0761   1.6754  -5.3503
 1Z1  HD2   H  HCH3  0   0.230  -8.5458   2.4126  -4.7340
 1Z1  HD3   H  HCH3  0   0.218  -6.9799   2.9262  -4.1151
 1Z1  HN11  H  HNH1  0   0.400  -1.6221  -1.3936   2.9411
 1Z1  HA    H  HCH1  0   0.259  -2.0378  -3.8866   1.4476
 1Z1  HB1   H  HCH2  0   0.230  -3.0980  -3.0019   4.1704
 1Z1  HB2   H  HCH2  0   0.229  -3.3006  -4.5842   3.4502
 1Z1  HG    H  HCH1  0   0.216  -0.6482  -3.3206   4.2572
 1Z1  HD11  H  HCH3  0   0.213  -2.2295  -5.6082   5.5182
 1Z1  HD12  H  HCH3  0   0.226  -0.6578  -5.0220   6.0577
 1Z1  HD13  H  HCH3  0   0.224  -2.0748  -3.9804   6.1791
 1Z1  HD21  H  HCH3  0   0.215  -1.2006  -6.1121   3.1432
 1Z1  HD22  H  HCH3  0   0.229  -0.2760  -4.8432   2.3391
 1Z1  HD23  H  HCH3  0   0.229   0.3343  -5.5667   3.8177
 1Z1  HC    H  HCH1  0   0.245  -4.4689  -3.6377   1.5555
 1Z1  HH    H  HOH1  0   0.436  -3.9923  -0.9500   2.2432
 1Z1  HM1   H  HCH2  0   0.244  -3.0742  -1.4266  -0.0232
 1Z1  HM2   H  HCH2  0   0.276  -3.2424  -3.0964  -0.5252
 1Z1  H     H  HNH1  0   0.406   2.3236  -1.0127   1.2454
 1Z1  HA3   H  HCH1  0   0.290   0.6322  -0.6445   2.6122
 1Z1  HB21  H  HCH2  0   0.247  -1.0217   0.7192   0.4546
 1Z1  HG2   H  HCH2  0   0.224   0.8075   1.9302   2.5855
 1Z1  HG3   H  HCH2  0   0.231   1.0496   2.0655   0.8543
 1Z1  HD24  H  HCH2  0   0.232  -1.1440   3.2325   0.6273
 1Z1  HE2   H  HCH2  0   0.232   0.6864   4.4849   2.7336
 1Z1  HE3   H  HCH2  0   0.227   0.9651   4.5538   1.0033
 1Z1  HZ1   H  HNH1  0   0.398  -1.6471   5.4530   1.3837
 1Z1  HN    H  HNH1  0   0.402  -2.2076   7.5304   1.4791
 1Z1  HM11  H  HCH3  0   0.249  -2.0047   9.7496   1.6958
 1Z1  HM21  H  HCH3  0   0.235  -0.7923   9.4722   2.9547
 1Z1  HM3   H  HCH3  0   0.237  -0.2925   9.6276   1.2702
 1Z1  H1    H  HNC1  0   0.405   2.5008  -0.0263  -3.0122
 1Z1  HA4   H  HCH1  0   0.288   3.6218  -1.1777  -0.5405
 1Z1  HB22  H  HCH2  0   0.268   3.2431   1.7601  -1.2542
 1Z1  HB31  H  HCH2  0   0.272   3.6698   1.1584   0.3359
 1Z1  HD14  H  HCR6  0   0.245   4.9431   2.0067  -2.9569
 1Z1  HD25  H  HCR6  0   0.245   5.8292  -0.1406   0.6347
 1Z1  HE1   H  HCR6  0   0.253   7.3198   1.9239  -3.5933
 1Z1  HE21  H  HCR6  0   0.253   8.2050  -0.2282   0.0003
 1Z1  HZ    H  HCR6  0   0.253   8.9645   0.8053  -2.1194
 1Z1  H11   H  HCH3  0   0.233   0.3810  -3.3623  -3.7931
 1Z1  H12   H  HCH3  0   0.264  -0.2173  -2.7809  -2.2202
 1Z1  H13   H  HCH3  0   0.244   0.4992  -1.6514  -3.3475
 1Z1  H21   H  HCH3  0   0.257   2.9002  -4.2985  -1.1439
 1Z1  H22   H  HCH3  0   0.256   1.1495  -4.3739  -1.0488
 1Z1  H23   H  HCH3  0   0.226   1.9792  -5.0347  -2.4703
 1Z1  HB3   H  HCH2  0   0.237  -1.3149   0.6664   2.1776
 1Z1  HD31  H  HCH2  0   0.235  -1.3757   3.1331   2.3663
 1Z1  C3    C  C     0   0.602   1.6307  -0.3160  -0.5127
 1Z1  S1    S  S     0   1.514   3.1526  -2.1787  -2.9995

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
 1Z1  N     CA    single    1.458  0.019  1.458
 1Z1  N     HN1   single    0.860  0.020  1.020
 1Z1  N     C     single    1.341  0.020  1.341
 1Z1  CA    CB    single    1.521  0.033  1.521
 1Z1  CA    HA1   single    0.970  0.020  1.090
 1Z1  CA    HA2   single    0.970  0.020  1.090
 1Z1  CB    CG1   single    1.530  0.020  1.530
 1Z1  CB    CG2   single    1.525  0.020  1.525
 1Z1  CB    HB    single    0.970  0.020  1.090
 1Z1  CG1   CD1   single    1.522  0.020  1.522
 1Z1  CG1   HG11  single    0.970  0.020  1.090
 1Z1  CG1   HG12  single    0.970  0.020  1.090
 1Z1  CG2   HG21  single    0.970  0.020  1.090
 1Z1  CG2   HG22  single    0.970  0.020  1.090
 1Z1  CG2   HG23  single    0.970  0.020  1.090
 1Z1  CD1   HD1   single    0.970  0.020  1.090
 1Z1  CD1   HD2   single    0.970  0.020  1.090
 1Z1  CD1   HD3   single    0.970  0.020  1.090
 1Z1  N1    CA1   single    1.452  0.020  1.452
 1Z1  N1    HN11  single    0.860  0.020  1.020
 1Z1  N1    C1    single    1.349  0.020  1.349
 1Z1  CA1   CB1   single    1.527  0.020  1.527
 1Z1  CA1   CH    single    1.535  0.020  1.535
 1Z1  CA1   HA    single    0.970  0.020  1.090
 1Z1  CB1   CG    single    1.530  0.020  1.530
 1Z1  CB1   HB1   single    0.970  0.020  1.090
 1Z1  CB1   HB2   single    0.970  0.020  1.090
 1Z1  CG    CD11  single    1.526  0.020  1.526
 1Z1  CG    CD2   single    1.526  0.020  1.526
 1Z1  CG    HG    single    0.970  0.020  1.090
 1Z1  CD11  HD11  single    0.970  0.020  1.090
 1Z1  CD11  HD12  single    0.970  0.020  1.090
 1Z1  CD11  HD13  single    0.970  0.020  1.090
 1Z1  CD2   HD21  single    0.970  0.020  1.090
 1Z1  CD2   HD22  single    0.970  0.020  1.090
 1Z1  CD2   HD23  single    0.970  0.020  1.090
 1Z1  CH    OH    single    1.411  0.020  1.411
 1Z1  CH    CM    single    1.527  0.020  1.527
 1Z1  CH    HC    single    0.970  0.020  1.090
 1Z1  OH    HH    single    0.850  0.020  0.980
 1Z1  CM    C     single    1.514  0.020  1.514
 1Z1  CM    HM1   single    0.970  0.020  1.090
 1Z1  CM    HM2   single    0.970  0.020  1.090
 1Z1  C     O     double    1.231  0.020  1.231
 1Z1  N2    CA2   single    1.441  0.020  1.441
 1Z1  N2    H     single    0.860  0.020  1.020
 1Z1  N2    C3    single    1.342  0.020  1.342
 1Z1  CA2   C1    single    1.535  0.020  1.535
 1Z1  CA2   CB2   single    1.535  0.020  1.535
 1Z1  CA2   HA3   single    0.970  0.020  1.090
 1Z1  C1    O1    double    1.216  0.020  1.216
 1Z1  CB2   CG3   single    1.522  0.020  1.522
 1Z1  CB2   HB21  single    0.970  0.020  1.090
 1Z1  CG3   CD    single    1.523  0.020  1.523
 1Z1  CG3   HG2   single    0.970  0.020  1.090
 1Z1  CG3   HG3   single    0.970  0.020  1.090
 1Z1  CD    CE    single    1.520  0.020  1.520
 1Z1  CD    HD24  single    0.970  0.020  1.090
 1Z1  CE    NZ    single    1.447  0.020  1.447
 1Z1  CE    HE2   single    0.970  0.020  1.090
 1Z1  CE    HE3   single    0.970  0.020  1.090
 1Z1  NZ    HZ1   single    0.860  0.020  1.020
 1Z1  NZ    C2    single    1.339  0.020  1.339
 1Z1  C2    S     double    1.687  0.020  1.687
 1Z1  C2    N3    single    1.339  0.020  1.339
 1Z1  N3    CM1   single    1.442  0.020  1.442
 1Z1  N3    HN    single    0.860  0.020  1.020
 1Z1  CM1   HM11  single    0.970  0.020  1.090
 1Z1  CM1   HM21  single    0.970  0.020  1.090
 1Z1  CM1   HM3   single    0.970  0.020  1.090
 1Z1  N4    CA3   single    1.446  0.020  1.446
 1Z1  N4    H1    single    0.890  0.020  1.040
 1Z1  N4    S1    single    1.644  0.020  1.644
 1Z1  CA3   C3    single    1.532  0.020  1.532
 1Z1  CA3   CB3   single    1.539  0.020  1.539
 1Z1  CA3   HA4   single    0.970  0.020  1.090
 1Z1  C3    O2    double    1.218  0.020  1.218
 1Z1  CB3   CG4   single    1.501  0.020  1.501
 1Z1  CB3   HB22  single    0.970  0.020  1.090
 1Z1  CB3   HB31  single    0.970  0.020  1.090
 1Z1  CG4   CD12  aromatic  1.391  0.020  1.391
 1Z1  CG4   CD21  aromatic  1.393  0.020  1.393
 1Z1  CD12  CE1   aromatic  1.389  0.020  1.389
 1Z1  CD12  HD14  single    0.930  0.020  1.080
 1Z1  CD21  CE2   aromatic  1.388  0.020  1.388
 1Z1  CD21  HD25  single    0.930  0.020  1.080
 1Z1  CE1   CZ    aromatic  1.388  0.020  1.388
 1Z1  CE1   HE1   single    0.930  0.020  1.080
 1Z1  CE2   CZ    aromatic  1.389  0.020  1.389
 1Z1  CE2   HE21  single    0.930  0.020  1.080
 1Z1  CZ    HZ    single    0.930  0.020  1.080
 1Z1  S1    O11   double    1.454  0.020  1.454
 1Z1  S1    O21   double    1.451  0.020  1.451
 1Z1  S1    N5    single    1.647  0.020  1.647
 1Z1  N5    C11   single    1.455  0.020  1.455
 1Z1  N5    C21   single    1.454  0.020  1.454
 1Z1  C11   H11   single    0.970  0.020  1.090
 1Z1  C11   H12   single    0.970  0.020  1.090
 1Z1  C11   H13   single    0.970  0.020  1.090
 1Z1  C21   H21   single    0.970  0.020  1.090
 1Z1  C21   H22   single    0.970  0.020  1.090
 1Z1  C21   H23   single    0.970  0.020  1.090
 1Z1  CB2   HB3   single    0.970  0.020  1.090
 1Z1  CD    HD31  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
 1Z1  HN1   N     C     118.28  3.000
 1Z1  C     N     CA    111.00  2.800
 1Z1  HN1   N     CA    117.06  3.000
 1Z1  HA2   CA    HA1   106.99  3.000
 1Z1  HA2   CA    CB    109.43  3.000
 1Z1  HA1   CA    CB    109.57  3.000
 1Z1  HA2   CA    N     109.93  3.000
 1Z1  HA1   CA    N     108.31  3.000
 1Z1  CB    CA    N     110.40  1.500
 1Z1  HB    CB    CG2   108.67  3.000
 1Z1  HB    CB    CG1   107.75  3.000
 1Z1  CG2   CB    CG1   112.33  3.000
 1Z1  HB    CB    CA    108.02  3.000
 1Z1  CG2   CB    CA    111.27  3.000
 1Z1  CG1   CB    CA    108.66  3.000
 1Z1  HG12  CG1   HG11  106.03  3.000
 1Z1  HG12  CG1   CD1   108.73  3.000
 1Z1  HG11  CG1   CD1   109.61  3.000
 1Z1  HG12  CG1   CB    108.70  3.000
 1Z1  HG11  CG1   CB    109.02  3.000
 1Z1  CD1   CG1   CB    114.40  3.000
 1Z1  HG23  CG2   HG22  107.71  3.000
 1Z1  HG23  CG2   HG21  107.27  3.000
 1Z1  HG22  CG2   HG21  107.72  3.000
 1Z1  HG23  CG2   CB    111.63  3.000
 1Z1  HG22  CG2   CB    110.56  3.000
 1Z1  HG21  CG2   CB    111.75  3.000
 1Z1  HD3   CD1   HD2   107.55  3.000
 1Z1  HD3   CD1   HD1   107.59  3.000
 1Z1  HD2   CD1   HD1   107.28  3.000
 1Z1  HD3   CD1   CG1   111.13  3.000
 1Z1  HD2   CD1   CG1   110.86  3.000
 1Z1  HD1   CD1   CG1   112.20  3.000
 1Z1  HN11  N1    C1    117.88  3.000
 1Z1  C1    N1    CA1   124.13  3.000
 1Z1  HN11  N1    CA1   117.05  3.000
 1Z1  HA    CA1   CH    106.93  3.000
 1Z1  HA    CA1   CB1   109.23  3.000
 1Z1  CH    CA1   CB1   111.86  3.000
 1Z1  HA    CA1   N1    107.40  3.000
 1Z1  CH    CA1   N1    110.99  3.000
 1Z1  CB1   CA1   N1    110.26  3.000
 1Z1  HB2   CB1   HB1   106.07  3.000
 1Z1  HB2   CB1   CG    109.03  3.000
 1Z1  HB1   CB1   CG    108.99  3.000
 1Z1  HB2   CB1   CA1   107.95  3.000
 1Z1  HB1   CB1   CA1   109.42  3.000
 1Z1  CG    CB1   CA1   115.00  3.000
 1Z1  HG    CG    CD2   107.86  3.000
 1Z1  HG    CG    CD11  107.66  3.000
 1Z1  CD2   CG    CD11  110.69  3.000
 1Z1  HG    CG    CB1   108.27  3.000
 1Z1  CD2   CG    CB1   112.55  3.000
 1Z1  CD11  CG    CB1   109.66  3.000
 1Z1  HD13  CD11  HD12  107.72  3.000
 1Z1  HD13  CD11  HD11  107.68  3.000
 1Z1  HD12  CD11  HD11  107.56  3.000
 1Z1  HD13  CD11  CG    111.38  3.000
 1Z1  HD12  CD11  CG    111.29  3.000
 1Z1  HD11  CD11  CG    111.04  3.000
 1Z1  HD23  CD2   HD22  107.15  3.000
 1Z1  HD23  CD2   HD21  107.64  3.000
 1Z1  HD22  CD2   HD21  107.75  3.000
 1Z1  HD23  CD2   CG    110.64  3.000
 1Z1  HD22  CD2   CG    112.34  3.000
 1Z1  HD21  CD2   CG    111.11  3.000
 1Z1  HC    CH    CM    108.21  3.000
 1Z1  HC    CH    OH    105.77  3.000
 1Z1  CM    CH    OH    110.81  3.000
 1Z1  HC    CH    CA1   107.17  3.000
 1Z1  CM    CH    CA1   112.17  3.000
 1Z1  OH    CH    CA1   112.35  3.000
 1Z1  HH    OH    CH    108.64  3.000
 1Z1  HM2   CM    HM1   106.47  3.000
 1Z1  HM2   CM    C     108.00  3.000
 1Z1  HM1   CM    C     111.79  3.000
 1Z1  HM2   CM    CH    109.54  3.000
 1Z1  HM1   CM    CH    110.51  3.000
 1Z1  C     CM    CH    110.40  3.000
 1Z1  O     C     CM    120.99  3.000
 1Z1  O     C     N     123.37  3.000
 1Z1  CM    C     N     115.64  3.000
 1Z1  H     N2    C3    117.37  3.000
 1Z1  C3    N2    CA2   126.16  3.000
 1Z1  H     N2    CA2   115.79  3.000
 1Z1  HA3   CA2   CB2   107.11  3.000
 1Z1  HA3   CA2   C1    107.36  3.000
 1Z1  CB2   CA2   C1    111.32  3.000
 1Z1  HA3   CA2   N2    105.22  3.000
 1Z1  CB2   CA2   N2    114.64  3.000
 1Z1  C1    CA2   N2    110.69  3.000
 1Z1  O1    C1    CA2   122.46  3.000
 1Z1  O1    C1    N1    123.63  3.000
 1Z1  CA2   C1    N1    113.91  3.000
 1Z1  HB3   CB2   HB21  106.42  3.000
 1Z1  HB3   CB2   CG3   108.33  3.000
 1Z1  HB21  CB2   CG3   110.01  3.000
 1Z1  HB3   CB2   CA2   107.68  3.000
 1Z1  HB21  CB2   CA2   110.38  3.000
 1Z1  CG3   CB2   CA2   113.71  3.000
 1Z1  HG3   CG3   HG2   106.54  3.000
 1Z1  HG3   CG3   CD    108.92  3.000
 1Z1  HG2   CG3   CD    109.67  3.000
 1Z1  HG3   CG3   CB2   110.48  3.000
 1Z1  HG2   CG3   CB2   109.78  3.000
 1Z1  CD    CG3   CB2   111.32  3.000
 1Z1  HD31  CD    HD24  106.76  3.000
 1Z1  HD31  CD    CE    109.55  3.000
 1Z1  HD24  CD    CE    109.58  3.000
 1Z1  HD31  CD    CG3   109.73  3.000
 1Z1  HD24  CD    CG3   109.24  3.000
 1Z1  CE    CD    CG3   111.85  3.000
 1Z1  HE3   CE    HE2   106.66  3.000
 1Z1  HE3   CE    NZ    110.23  3.000
 1Z1  HE2   CE    NZ    109.59  3.000
 1Z1  HE3   CE    CD    110.10  3.000
 1Z1  HE2   CE    CD    110.18  3.000
 1Z1  NZ    CE    CD    110.01  3.000
 1Z1  HZ1   NZ    C2    118.35  3.000
 1Z1  C2    NZ    CE    124.82  3.000
 1Z1  HZ1   NZ    CE    116.72  3.000
 1Z1  N3    C2    S     121.82  3.000
 1Z1  N3    C2    NZ    116.17  3.000
 1Z1  S     C2    NZ    122.01  3.000
 1Z1  HN    N3    CM1   117.09  3.000
 1Z1  HN    N3    C2    118.67  3.000
 1Z1  CM1   N3    C2    124.23  3.000
 1Z1  HM3   CM1   HM21  108.04  3.000
 1Z1  HM3   CM1   HM11  108.70  3.000
 1Z1  HM21  CM1   HM11  108.76  3.000
 1Z1  HM3   CM1   N3    111.57  3.000
 1Z1  HM21  CM1   N3    111.84  3.000
 1Z1  HM11  CM1   N3    107.86  3.000
 1Z1  H1    N4    S1    113.40  3.000
 1Z1  S1    N4    CA3   118.71  3.000
 1Z1  H1    N4    CA3   114.41  3.000
 1Z1  HA4   CA3   CB3   108.12  3.000
 1Z1  HA4   CA3   C3    110.36  3.000
 1Z1  CB3   CA3   C3    108.76  3.000
 1Z1  HA4   CA3   N4    108.22  3.000
 1Z1  CB3   CA3   N4    109.27  3.000
 1Z1  C3    CA3   N4    112.04  3.000
 1Z1  HB31  CB3   HB22  106.66  3.000
 1Z1  HB31  CB3   CG4   109.99  3.000
 1Z1  HB22  CB3   CG4   110.58  3.000
 1Z1  HB31  CB3   CA3   108.43  3.000
 1Z1  HB22  CB3   CA3   108.96  3.000
 1Z1  CG4   CB3   CA3   112.05  3.000
 1Z1  CD21  CG4   CD12  118.63  3.000
 1Z1  CD21  CG4   CB3   120.15  3.000
 1Z1  CD12  CG4   CB3   121.21  3.000
 1Z1  HD14  CD12  CE1   119.60  3.000
 1Z1  HD14  CD12  CG4   119.64  3.000
 1Z1  CE1   CD12  CG4   120.75  3.000
 1Z1  HD25  CD21  CE2   119.52  3.000
 1Z1  HD25  CD21  CG4   119.61  3.000
 1Z1  CE2   CD21  CG4   120.87  3.000
 1Z1  HE1   CE1   CZ    120.07  3.000
 1Z1  HE1   CE1   CD12  119.78  3.000
 1Z1  CZ    CE1   CD12  120.15  3.000
 1Z1  HE21  CE2   CZ    120.13  3.000
 1Z1  HE21  CE2   CD21  119.84  3.000
 1Z1  CZ    CE2   CD21  120.03  3.000
 1Z1  HZ    CZ    CE2   120.22  3.000
 1Z1  HZ    CZ    CE1   120.22  3.000
 1Z1  CE2   CZ    CE1   119.56  3.000
 1Z1  C21   N5    C11   114.95  3.000
 1Z1  C21   N5    S1    119.56  3.000
 1Z1  C11   N5    S1    116.22  3.000
 1Z1  H13   C11   H12   107.15  3.000
 1Z1  H13   C11   H11   108.74  3.000
 1Z1  H12   C11   H11   109.52  3.000
 1Z1  H13   C11   N5    111.34  3.000
 1Z1  H12   C11   N5    107.96  3.000
 1Z1  H11   C11   N5    112.01  3.000
 1Z1  H23   C21   H22   108.81  3.000
 1Z1  H23   C21   H21   109.10  3.000
 1Z1  H22   C21   H21   107.71  3.000
 1Z1  H23   C21   N5    112.78  3.000
 1Z1  H22   C21   N5    107.24  3.000
 1Z1  H21   C21   N5    111.03  3.000
 1Z1  O2    C3    CA3   120.76  3.000
 1Z1  O2    C3    N2    125.16  3.000
 1Z1  CA3   C3    N2    113.79  3.000
 1Z1  N5    S1    O21   106.79  3.000
 1Z1  N5    S1    O11   111.59  3.000
 1Z1  O21   S1    O11   119.53  3.000
 1Z1  N5    S1    N4    105.55  3.000
 1Z1  O21   S1    N4    107.44  3.000
 1Z1  O11   S1    N4    105.04  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
 1Z1  CONST_01  CZ    CE1   CD12  CG4      0.00   0.0  0
 1Z1  CONST_02  CZ    CE2   CD21  CG4      0.00   0.0  0
 1Z1  CONST_03  CE2   CD21  CG4   CD12     0.00   0.0  0
 1Z1  CONST_04  CE2   CZ    CE1   CD12     0.00   0.0  0
 1Z1  CONST_05  CE1   CD12  CG4   CD21     0.00   0.0  0
 1Z1  CONST_06  CE1   CZ    CE2   CD21     0.00   0.0  0
 1Z1  CONST_07  CE1   CD12  CG4   CB3    180.00   0.0  0
 1Z1  CONST_08  CE2   CD21  CG4   CB3    180.00   0.0  0
 1Z1  CONST_09  HE1   CE1   CD12  CG4    180.00   0.0  0
 1Z1  CONST_10  HE21  CE2   CD21  CG4    180.00   0.0  0
 1Z1  CONST_11  HD25  CD21  CG4   CD12   180.00   0.0  0
 1Z1  CONST_12  HZ    CZ    CE1   CD12   180.00   0.0  0
 1Z1  CONST_13  HD14  CD12  CG4   CD21   180.00   0.0  0
 1Z1  CONST_14  CM    C     N     CA     180.00   0.0  0
 1Z1  CONST_15  O     C     N     CA       0.00   0.0  0
 1Z1  CONST_16  CA2   C1    N1    CA1    180.00   0.0  0
 1Z1  CONST_17  O1    C1    N1    CA1      0.00   0.0  0
 1Z1  CONST_18  CA3   C3    N2    CA2    180.00   0.0  0
 1Z1  CONST_19  O2    C3    N2    CA2      0.00   0.0  0
 1Z1  CONST_20  S     C2    NZ    CE       0.00   0.0  0
 1Z1  CONST_21  N3    C2    NZ    CE     180.00   0.0  0
 1Z1  CONST_22  CM1   N3    C2    NZ     180.00   0.0  0
 1Z1  CONST_23  CM1   N3    C2    S        0.00   0.0  0
 1Z1  CONST_24  HN1   N     C     CM       0.00   0.0  0
 1Z1  CONST_25  HN11  N1    C1    CA2      0.00   0.0  0
 1Z1  CONST_26  H     N2    C3    CA3      0.00   0.0  0
 1Z1  CONST_27  HN    N3    C2    NZ       0.00   0.0  0
 1Z1  CONST_28  HZ1   NZ    C2    S      180.00   0.0  0
 1Z1  Var_01    CD12  CG4   CB3   CA3    100.00  30.0  2
 1Z1  Var_02    CH    CM    C     N      122.13  30.0  1
 1Z1  Var_03    C     N     CA    CB    -139.70  30.0  1
 1Z1  Var_04    CD11  CG    CB1   CA1    178.61  30.0  3
 1Z1  Var_05    CD    CG3   CB2   CA2   -175.33  30.0  3
 1Z1  Var_06    CE    CD    CG3   CB2   -179.15  30.0  3
 1Z1  Var_07    NZ    CE    CD    CG3    178.28  30.0  3
 1Z1  Var_08    C2    NZ    CE    CD     175.08  30.0  3
 1Z1  Var_09    C11   N5    S1    N4      79.65  30.0  3
 1Z1  Var_10    O11   S1    N4    CA3    173.21  30.0  3
 1Z1  Var_11    HD1   CD1   CG1   CB      63.13  30.0  3
 1Z1  Var_12    HD11  CD11  CG    CB1     62.84  30.0  3
 1Z1  Var_13    HD21  CD2   CG    CB1    -58.30  30.0  3
 1Z1  Var_14    HM11  CM1   N3    C2     178.03  30.0  3
 1Z1  Var_15    H11   C11   N5    S1      85.84  30.0  3
 1Z1  Var_16    H21   C21   N5    S1      42.64  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
 1Z1  chir_01  CB   CA  CG1  CG2  positiv
 1Z1  chir_02  CA1  N1  CB1  CH   negativ
 1Z1  chir_03  CH   OH  CA1  CM   positiv
 1Z1  chir_04  CA2  N2  C1   CB2  positiv
 1Z1  chir_05  CA3  N4  C3   CB3  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
 1Z1  plan-1  CB3   0.020
 1Z1  plan-1  CG4   0.020
 1Z1  plan-1  CD12  0.020
 1Z1  plan-1  CD21  0.020
 1Z1  plan-1  CE1   0.020
 1Z1  plan-1  CE2   0.020
 1Z1  plan-1  CZ    0.020
 1Z1  plan-1  HD14  0.020
 1Z1  plan-1  HD25  0.020
 1Z1  plan-1  HE1   0.020
 1Z1  plan-1  HE21  0.020
 1Z1  plan-1  HZ    0.020
 1Z1  plan-2  N     0.020
 1Z1  plan-2  CA    0.020
 1Z1  plan-2  CM    0.020
 1Z1  plan-2  C     0.020
 1Z1  plan-2  O     0.020
 1Z1  plan-2  HN1   0.020
 1Z1  plan-3  N1    0.020
 1Z1  plan-3  CA1   0.020
 1Z1  plan-3  CA2   0.020
 1Z1  plan-3  C1    0.020
 1Z1  plan-3  O1    0.020
 1Z1  plan-3  HN11  0.020
 1Z1  plan-4  N2    0.020
 1Z1  plan-4  CA2   0.020
 1Z1  plan-4  CA3   0.020
 1Z1  plan-4  O2    0.020
 1Z1  plan-4  H     0.020
 1Z1  plan-4  C3    0.020
 1Z1  plan-5  CE    0.020
 1Z1  plan-5  NZ    0.020
 1Z1  plan-5  C2    0.020
 1Z1  plan-5  S     0.020
 1Z1  plan-5  N3    0.020
 1Z1  plan-5  CM1   0.020
 1Z1  plan-5  HZ1   0.020
 1Z1  plan-5  HN    0.020

