# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 14:26:03 2020
#   Inital geometry file: a 242 line input string
#   Ligand name: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=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
 0ZR  0ZR  N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide  peptide  101  51  .  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_0ZR
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
 0ZR  O1    O  O     0  -0.511   -5.5566   0.4055   1.6668
 0ZR  C     C  C     0   0.768   -5.8159   0.7781   0.5420
 0ZR  O2    O  O2    0  -0.503   -6.5883   1.8152   0.2242
 0ZR  CT    C  CT    0   0.192   -7.3266   2.5776   1.2138
 0ZR  C1    C  CH3   0  -0.670   -6.3789   3.3410   2.1309
 0ZR  C2    C  CH3   0  -0.659   -8.1263   3.5579   0.3636
 0ZR  C3    C  CH3   0  -0.674   -8.2810   1.6839   1.9979
 0ZR  N     N  NH1   0  -0.668   -5.3264   0.2087  -0.5871
 0ZR  CA    C  CH1   0  -0.099   -4.7234  -1.1075  -0.6000
 0ZR  C4    C  CH1   0   0.014   -3.2983  -1.0673  -1.1609
 0ZR  OS    O  OH1   0  -0.667   -3.2614  -0.5892  -2.4904
 0ZR  CB    C  CH2   0  -0.529   -5.6249  -2.0864  -1.3654
 0ZR  CG    C  CR6   0   0.150   -6.9747  -2.2063  -0.7162
 0ZR  CD1   C  CR16  0  -0.317   -8.0484  -1.4262  -1.1376
 0ZR  CD2   C  CR16  0  -0.303   -7.1641  -3.0634   0.3662
 0ZR  CE1   C  CR16  0  -0.231   -9.2770  -1.4936  -0.4935
 0ZR  CE2   C  CR16  0  -0.239   -8.3902  -3.1375   1.0116
 0ZR  CZ    C  CR16  0  -0.272   -9.4520  -2.3497   0.5846
 0ZR  CM    C  CH2   0  -0.287   -2.3620  -0.2835  -0.2530
 0ZR  N1    N  NH1   0  -0.599   -0.9897  -0.4230  -0.6864
 0ZR  CA1   C  CH1   0  -0.180   -0.0435   0.2467   0.1693
 0ZR  C5    C  C     0   0.550    1.2130   0.6029  -0.6183
 0ZR  O     O  O     0  -0.476    1.3986   0.2314  -1.7648
 0ZR  CB1   C  CH2   0  -0.527    0.3353  -0.6387   1.3793
 0ZR  CG1   C  CR6   0   0.138    1.1764  -1.8227   0.9993
 0ZR  CD11  C  CR16  0  -0.316    2.5539  -1.8071   1.2097
 0ZR  CD21  C  CR16  0  -0.293    0.6106  -2.9431   0.3923
 0ZR  CE11  C  CR16  0  -0.227    3.3540  -2.8669   0.8041
 0ZR  CE21  C  CR16  0  -0.245    1.4042  -4.0118  -0.0011
 0ZR  CZ1   C  CR16  0  -0.278    2.7795  -3.9735   0.1949
 0ZR  N2    N  NH1   0  -0.630    2.0896   1.3626   0.0651
 0ZR  CA2   C  CH1   0  -0.237    3.4135   1.6898  -0.4035
 0ZR  C6    C  C     0   0.599    4.4272   1.2565   0.6464
 0ZR  O3    O  O     0  -0.494    4.2591   1.4968   1.8333
 0ZR  CB2   C  CH2   0  -0.407    3.5817   3.1895  -0.6678
 0ZR  CG2   C  CH2   0  -0.591    2.7009   3.6510  -1.8151
 0ZR  CD    C  C     0   0.530    2.8272   5.1317  -2.1121
 0ZR  OE1   O  O     0  -0.493    3.7136   5.8279  -1.6386
 0ZR  NE2   N  NH2   0  -0.805    1.8941   5.6119  -2.9493
 0ZR  N3    N  NH1   0  -0.630    5.5115   0.6264   0.1776
 0ZR  CA3   C  CH1   0  -0.176    6.6424   0.3600   1.0242
 0ZR  C7    C  C     0   0.514    7.2653   1.6759   1.5047
 0ZR  O4    O  O     0  -0.476    7.2100   2.6910   0.8321
 0ZR  CB3   C  CH2   0  -0.575    7.6949  -0.4549   0.2591
 0ZR  CG3   C  CR6   0   0.158    7.2239  -1.8455  -0.0672
 0ZR  CD12  C  CR16  0  -0.320    6.6760  -2.1511  -1.3095
 0ZR  CD22  C  CR16  0  -0.305    7.3198  -2.8565   0.8872
 0ZR  CE12  C  CR16  0  -0.231    6.2349  -3.4368  -1.5943
 0ZR  CE22  C  CR16  0  -0.244    6.8852  -4.1440   0.6052
 0ZR  CZ2   C  CR16  0  -0.267    6.3420  -4.4379  -0.6393
 0ZR  N4    N  NH2   0  -0.799    7.9019   1.5864   2.6779
 0ZR  H11   H  HCH3  0   0.234   -5.6898   3.9603   1.5537
 0ZR  H12   H  HCH3  0   0.232   -6.9572   4.0046   2.7755
 0ZR  H13   H  HCH3  0   0.246   -5.8005   2.6775   2.7693
 0ZR  H21   H  HCH3  0   0.236   -8.8055   3.0350  -0.3120
 0ZR  H22   H  HCH3  0   0.230   -8.7248   4.2017   1.0075
 0ZR  H23   H  HCH3  0   0.237   -7.4704   4.1954  -0.2309
 0ZR  H31   H  HCH3  0   0.245   -7.7618   1.0105   2.6754
 0ZR  H32   H  HCH3  0   0.232   -8.9468   2.3107   2.5924
 0ZR  H33   H  HCH3  0   0.238   -8.8970   1.0865   1.3239
 0ZR  H     H  HNH1  0   0.389   -5.7134   0.5392  -1.4584
 0ZR  HA    H  HCH1  0   0.264   -4.6488  -1.4487   0.4342
 0ZR  HC    H  HCH1  0   0.236   -2.9337  -2.0986  -1.2060
 0ZR  HOS   H  HOH1  0   0.444   -3.4645   0.3531  -2.4799
 0ZR  HB1   H  HCH2  0   0.252   -5.7299  -1.7539  -2.4015
 0ZR  HB2   H  HCH2  0   0.255   -5.1317  -3.0609  -1.3958
 0ZR  HD1   H  HCR6  0   0.243   -7.9262  -0.7578  -1.9819
 0ZR  HD2   H  HCR6  0   0.243   -6.3413  -3.6815   0.7082
 0ZR  HE1   H  HCR6  0   0.250  -10.0978  -0.8766  -0.8364
 0ZR  HE2   H  HCR6  0   0.251   -8.5162  -3.8120   1.8491
 0ZR  HZ    H  HCR6  0   0.250  -10.4094  -2.4065   1.0864
 0ZR  HM1   H  HCH2  0   0.205   -2.6882   0.7693  -0.1977
 0ZR  HM2   H  HCH2  0   0.229   -2.4608  -0.6826   0.7600
 0ZR  H1    H  HNH1  0   0.347   -0.8887  -0.1007  -1.6394
 0ZR  HA1   H  HCH1  0   0.248   -0.4513   1.1900   0.5729
 0ZR  HB21  H  HCH2  0   0.249    0.8604  -0.0327   2.1214
 0ZR  HB3   H  HCH2  0   0.265   -0.5893  -0.9641   1.8621
 0ZR  HD11  H  HCR6  0   0.241    3.0087  -0.9551   1.7000
 0ZR  HD21  H  HCR6  0   0.245   -0.4578  -2.9748   0.2233
 0ZR  HE11  H  HCR6  0   0.256    4.4253  -2.8263   0.9576
 0ZR  HE21  H  HCR6  0   0.247    0.9484  -4.8764  -0.4672
 0ZR  HZ1   H  HCR6  0   0.244    3.3989  -4.8028  -0.1217
 0ZR  H2    H  HNH1  0   0.399    1.8584   1.6494   1.0044
 0ZR  HA2   H  HCH1  0   0.278    3.5802   1.1438  -1.3337
 0ZR  HB22  H  HCH2  0   0.244    3.3441   3.7413   0.2447
 0ZR  HB31  H  HCH2  0   0.251    4.6316   3.3891  -0.8925
 0ZR  HG2   H  HCH2  0   0.277    2.9603   3.1059  -2.7289
 0ZR  HG3   H  HCH2  0   0.268    1.6528   3.4146  -1.6143
 0ZR  HE22  H  HNH2  0   0.406    1.1824   5.0220  -3.3444
 0ZR  HE23  H  HNH2  0   0.398    1.9266   6.5697  -3.2578
 0ZR  H3    H  HNH1  0   0.407    5.6203   0.5273  -0.8192
 0ZR  HA3   H  HCH1  0   0.285    6.3115  -0.2215   1.8904
 0ZR  HB23  H  HCH2  0   0.276    7.9690   0.0824  -0.6530
 0ZR  HB32  H  HCH2  0   0.284    8.5975  -0.5071   0.8703
 0ZR  HD12  H  HCR6  0   0.249    6.6056  -1.3837  -2.0719
 0ZR  HD22  H  HCR6  0   0.248    7.7474  -2.6359   1.8589
 0ZR  HE12  H  HCR6  0   0.255    5.8132  -3.6584  -2.5662
 0ZR  HE24  H  HCR6  0   0.256    6.9722  -4.9185   1.3563
 0ZR  HZ2   H  HCR6  0   0.257    6.0069  -5.4422  -0.8643
 0ZR  HN1   H  HNH2  0   0.409    7.9017   0.7419   3.2241
 0ZR  HN2   H  HNH2  0   0.406    8.4081   2.3742   3.0485

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
 0ZR  O1    C     double    1.213  0.020  1.213
 0ZR  C     O2    single    1.332  0.020  1.332
 0ZR  O2    CT    single    1.451  0.020  1.451
 0ZR  CT    C1    single    1.524  0.020  1.524
 0ZR  CT    C2    single    1.524  0.020  1.524
 0ZR  CT    C3    single    1.525  0.020  1.525
 0ZR  C1    H11   single    0.970  0.020  1.090
 0ZR  C1    H12   single    0.970  0.020  1.090
 0ZR  C1    H13   single    0.970  0.020  1.090
 0ZR  C2    H21   single    0.970  0.020  1.090
 0ZR  C2    H22   single    0.970  0.020  1.090
 0ZR  C2    H23   single    0.970  0.020  1.090
 0ZR  C3    H31   single    0.970  0.020  1.090
 0ZR  C3    H32   single    0.970  0.020  1.090
 0ZR  C3    H33   single    0.970  0.020  1.090
 0ZR  N     CA    single    1.458  0.019  1.458
 0ZR  N     H     single    0.860  0.020  0.860
 0ZR  CA    C4    single    1.532  0.020  1.532
 0ZR  CA    CB    single    1.521  0.033  1.521
 0ZR  CA    HA    single    0.970  0.020  0.970
 0ZR  C4    OS    single    1.413  0.020  1.413
 0ZR  C4    CM    single    1.522  0.020  1.522
 0ZR  C4    HC    single    0.970  0.020  1.090
 0ZR  OS    HOS   single    0.850  0.020  0.980
 0ZR  CB    CG    single    1.503  0.020  1.503
 0ZR  CB    HB1   single    0.970  0.020  1.090
 0ZR  CB    HB2   single    0.970  0.020  1.090
 0ZR  CG    CD1   aromatic  1.392  0.020  1.392
 0ZR  CG    CD2   aromatic  1.394  0.020  1.394
 0ZR  CD1   CE1   aromatic  1.389  0.020  1.389
 0ZR  CD1   HD1   single    0.930  0.020  1.080
 0ZR  CD2   CE2   aromatic  1.388  0.020  1.388
 0ZR  CD2   HD2   single    0.930  0.020  1.080
 0ZR  CE1   CZ    aromatic  1.388  0.020  1.388
 0ZR  CE1   HE1   single    0.930  0.020  1.080
 0ZR  CE2   CZ    aromatic  1.389  0.020  1.389
 0ZR  CE2   HE2   single    0.930  0.020  1.080
 0ZR  CZ    HZ    single    0.930  0.020  1.080
 0ZR  CM    HM1   single    0.970  0.020  1.090
 0ZR  CM    HM2   single    0.970  0.020  1.090
 0ZR  N1    CA1   single    1.441  0.020  1.441
 0ZR  N1    H1    single    0.890  0.020  1.040
 0ZR  CA1   C5    single    1.525  0.020  1.525
 0ZR  CA1   CB1   single    1.546  0.020  1.546
 0ZR  CA1   HA1   single    0.970  0.020  1.090
 0ZR  C5    O     double    1.219  0.020  1.219
 0ZR  CB1   CG1   single    1.501  0.020  1.501
 0ZR  CB1   HB21  single    0.970  0.020  1.090
 0ZR  CB1   HB3   single    0.970  0.020  1.090
 0ZR  CG1   CD11  aromatic  1.394  0.020  1.394
 0ZR  CG1   CD21  aromatic  1.394  0.020  1.394
 0ZR  CD11  CE11  aromatic  1.388  0.020  1.388
 0ZR  CD11  HD11  single    0.930  0.020  1.080
 0ZR  CD21  CE21  aromatic  1.388  0.020  1.388
 0ZR  CD21  HD21  single    0.930  0.020  1.080
 0ZR  CE11  CZ1   aromatic  1.388  0.020  1.388
 0ZR  CE11  HE11  single    0.930  0.020  1.080
 0ZR  CE21  CZ1   aromatic  1.390  0.020  1.390
 0ZR  CE21  HE21  single    0.930  0.020  1.080
 0ZR  CZ1   HZ1   single    0.930  0.020  1.080
 0ZR  N2    CA2   single    1.442  0.020  1.442
 0ZR  N2    H2    single    0.860  0.020  1.020
 0ZR  CA2   C6    single    1.522  0.020  1.522
 0ZR  CA2   CB2   single    1.532  0.020  1.532
 0ZR  CA2   HA2   single    0.970  0.020  1.090
 0ZR  C6    O3    double    1.223  0.020  1.223
 0ZR  CB2   CG2   single    1.518  0.020  1.518
 0ZR  CB2   HB22  single    0.970  0.020  1.090
 0ZR  CB2   HB31  single    0.970  0.020  1.090
 0ZR  CG2   CD    single    1.515  0.020  1.515
 0ZR  CG2   HG2   single    0.970  0.020  1.090
 0ZR  CG2   HG3   single    0.970  0.020  1.090
 0ZR  CD    OE1   double    1.223  0.020  1.223
 0ZR  CD    NE2   single    1.342  0.020  1.342
 0ZR  NE2   HE22  single    0.860  0.020  1.020
 0ZR  NE2   HE23  single    0.860  0.020  1.020
 0ZR  N3    CA3   single    1.438  0.020  1.438
 0ZR  N3    H3    single    0.860  0.020  1.020
 0ZR  CA3   C7    single    1.533  0.020  1.533
 0ZR  CA3   CB3   single    1.535  0.020  1.535
 0ZR  CA3   HA3   single    0.970  0.020  1.090
 0ZR  C7    O4    double    1.219  0.020  1.219
 0ZR  CB3   CG3   single    1.504  0.020  1.504
 0ZR  CB3   HB23  single    0.970  0.020  1.090
 0ZR  CB3   HB32  single    0.970  0.020  1.090
 0ZR  CG3   CD12  aromatic  1.392  0.020  1.392
 0ZR  CG3   CD22  aromatic  1.394  0.020  1.394
 0ZR  CD12  CE12  aromatic  1.389  0.020  1.389
 0ZR  CD12  HD12  single    0.930  0.020  1.080
 0ZR  CD22  CE22  aromatic  1.388  0.020  1.388
 0ZR  CD22  HD22  single    0.930  0.020  1.080
 0ZR  CE12  CZ2   aromatic  1.388  0.020  1.388
 0ZR  CE12  HE12  single    0.930  0.020  1.080
 0ZR  CE22  CZ2   aromatic  1.389  0.020  1.389
 0ZR  CE22  HE24  single    0.930  0.020  1.080
 0ZR  CZ2   HZ2   single    0.930  0.020  1.080
 0ZR  N4    HN1   single    0.860  0.020  1.020
 0ZR  N4    HN2   single    0.860  0.020  1.020
 0ZR  C     N     single    1.356  0.020  1.356
 0ZR  CM    N1    single    1.446  0.020  1.446
 0ZR  C5    N2    single    1.346  0.020  1.346
 0ZR  C6    N3    single    1.339  0.020  1.339
 0ZR  C7    N4    single    1.338  0.020  1.338

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
 0ZR  N     C     O2    109.74  3.000
 0ZR  N     C     O1    124.47  3.000
 0ZR  O2    C     O1    125.77  3.000
 0ZR  CT    O2    C     122.79  3.000
 0ZR  C3    CT    C2    109.59  3.000
 0ZR  C3    CT    C1    111.93  3.000
 0ZR  C2    CT    C1    109.87  3.000
 0ZR  C3    CT    O2    111.18  3.000
 0ZR  C2    CT    O2    102.97  3.000
 0ZR  C1    CT    O2    110.93  3.000
 0ZR  H13   C1    H12   107.83  3.000
 0ZR  H13   C1    H11   108.71  3.000
 0ZR  H12   C1    H11   107.58  3.000
 0ZR  H13   C1    CT    112.24  3.000
 0ZR  H12   C1    CT    109.31  3.000
 0ZR  H11   C1    CT    111.01  3.000
 0ZR  H23   C2    H22   107.88  3.000
 0ZR  H23   C2    H21   108.47  3.000
 0ZR  H22   C2    H21   107.88  3.000
 0ZR  H23   C2    CT    111.36  3.000
 0ZR  H22   C2    CT    109.79  3.000
 0ZR  H21   C2    CT    111.33  3.000
 0ZR  H33   C3    H32   107.86  3.000
 0ZR  H33   C3    H31   108.38  3.000
 0ZR  H32   C3    H31   107.92  3.000
 0ZR  H33   C3    CT    110.90  3.000
 0ZR  H32   C3    CT    109.01  3.000
 0ZR  H31   C3    CT    112.62  3.000
 0ZR  H     N     CA    114.00  3.000
 0ZR  H     N     C     116.30  3.000
 0ZR  CA    N     C     111.00  2.800
 0ZR  HA    CA    CB    109.00  3.000
 0ZR  HA    CA    C4    106.95  3.000
 0ZR  CB    CA    C4    112.36  3.000
 0ZR  HA    CA    N     110.00  3.000
 0ZR  CB    CA    N     110.40  1.500
 0ZR  C4    CA    N     111.52  3.000
 0ZR  HC    C4    CM    107.75  3.000
 0ZR  HC    C4    OS    105.74  3.000
 0ZR  CM    C4    OS    111.78  3.000
 0ZR  HC    C4    CA    107.47  3.000
 0ZR  CM    C4    CA    111.56  3.000
 0ZR  OS    C4    CA    112.18  3.000
 0ZR  HOS   OS    C4    108.35  3.000
 0ZR  HB2   CB    HB1   106.75  3.000
 0ZR  HB2   CB    CG    110.26  3.000
 0ZR  HB1   CB    CG    110.33  3.000
 0ZR  HB2   CB    CA    108.51  3.000
 0ZR  HB1   CB    CA    109.57  3.000
 0ZR  CG    CB    CA    111.28  3.000
 0ZR  CD2   CG    CD1   118.35  3.000
 0ZR  CD2   CG    CB    120.45  3.000
 0ZR  CD1   CG    CB    121.15  3.000
 0ZR  HD1   CD1   CE1   119.41  3.000
 0ZR  HD1   CD1   CG    119.62  3.000
 0ZR  CE1   CD1   CG    120.97  3.000
 0ZR  HD2   CD2   CE2   119.56  3.000
 0ZR  HD2   CD2   CG    119.50  3.000
 0ZR  CE2   CD2   CG    120.94  3.000
 0ZR  HE1   CE1   CZ    120.14  3.000
 0ZR  HE1   CE1   CD1   119.75  3.000
 0ZR  CZ    CE1   CD1   120.12  3.000
 0ZR  HE2   CE2   CZ    120.14  3.000
 0ZR  HE2   CE2   CD2   119.73  3.000
 0ZR  CZ    CE2   CD2   120.13  3.000
 0ZR  HZ    CZ    CE2   120.25  3.000
 0ZR  HZ    CZ    CE1   120.27  3.000
 0ZR  CE2   CZ    CE1   119.49  3.000
 0ZR  HM2   CM    HM1   105.96  3.000
 0ZR  HM2   CM    N1    109.17  3.000
 0ZR  HM1   CM    N1    112.81  3.000
 0ZR  N1    CM    C4    110.82  3.000
 0ZR  HM2   CM    C4    108.01  3.000
 0ZR  HM1   CM    C4    109.84  3.000
 0ZR  H1    N1    CA1   110.25  3.000
 0ZR  H1    N1    CM    110.28  3.000
 0ZR  CA1   N1    CM    113.60  3.000
 0ZR  HA1   CA1   CB1   107.07  3.000
 0ZR  HA1   CA1   C5    107.07  3.000
 0ZR  CB1   CA1   C5    109.63  3.000
 0ZR  HA1   CA1   N1    111.82  3.000
 0ZR  CB1   CA1   N1    111.07  3.000
 0ZR  C5    CA1   N1    110.05  3.000
 0ZR  N2    C5    O     123.37  3.000
 0ZR  N2    C5    CA1   113.96  3.000
 0ZR  O     C5    CA1   122.67  3.000
 0ZR  HB3   CB1   HB21  105.77  3.000
 0ZR  HB3   CB1   CG1   110.56  3.000
 0ZR  HB21  CB1   CG1   109.88  3.000
 0ZR  HB3   CB1   CA1   108.00  3.000
 0ZR  HB21  CB1   CA1   109.36  3.000
 0ZR  CG1   CB1   CA1   113.00  3.000
 0ZR  CD21  CG1   CD11  118.42  3.000
 0ZR  CD21  CG1   CB1   121.10  3.000
 0ZR  CD11  CG1   CB1   120.45  3.000
 0ZR  HD11  CD11  CE11  119.38  3.000
 0ZR  HD11  CD11  CG1   119.49  3.000
 0ZR  CE11  CD11  CG1   121.13  3.000
 0ZR  HD21  CD21  CE21  119.84  3.000
 0ZR  HD21  CD21  CG1   119.48  3.000
 0ZR  CE21  CD21  CG1   120.67  3.000
 0ZR  HE11  CE11  CZ1   120.10  3.000
 0ZR  HE11  CE11  CD11  120.01  3.000
 0ZR  CZ1   CE11  CD11  119.89  3.000
 0ZR  HE21  CE21  CZ1   119.95  3.000
 0ZR  HE21  CE21  CD21  119.74  3.000
 0ZR  CZ1   CE21  CD21  120.30  3.000
 0ZR  HZ1   CZ1   CE21  120.26  3.000
 0ZR  HZ1   CZ1   CE11  120.16  3.000
 0ZR  CE21  CZ1   CE11  119.58  3.000
 0ZR  H2    N2    CA2   116.64  3.000
 0ZR  H2    N2    C5    118.93  3.000
 0ZR  CA2   N2    C5    124.12  3.000
 0ZR  HA2   CA2   CB2   109.03  3.000
 0ZR  HA2   CA2   C6    110.10  3.000
 0ZR  CB2   CA2   C6    108.93  3.000
 0ZR  HA2   CA2   N2    107.68  3.000
 0ZR  CB2   CA2   N2    112.28  3.000
 0ZR  C6    CA2   N2    108.82  3.000
 0ZR  N3    C6    O3    122.94  3.000
 0ZR  N3    C6    CA2   115.58  3.000
 0ZR  O3    C6    CA2   121.47  3.000
 0ZR  HB31  CB2   HB22  106.78  3.000
 0ZR  HB31  CB2   CG2   110.28  3.000
 0ZR  HB22  CB2   CG2   110.58  3.000
 0ZR  HB31  CB2   CA2   108.66  3.000
 0ZR  HB22  CB2   CA2   109.05  3.000
 0ZR  CG2   CB2   CA2   111.35  3.000
 0ZR  HG3   CG2   HG2   105.83  3.000
 0ZR  HG3   CG2   CD    109.10  3.000
 0ZR  HG2   CG2   CD    107.64  3.000
 0ZR  HG3   CG2   CB2   110.59  3.000
 0ZR  HG2   CG2   CB2   109.99  3.000
 0ZR  CD    CG2   CB2   113.37  3.000
 0ZR  NE2   CD    OE1   122.81  3.000
 0ZR  NE2   CD    CG2   114.44  3.000
 0ZR  OE1   CD    CG2   122.75  3.000
 0ZR  HE23  NE2   HE22  117.43  3.000
 0ZR  HE23  NE2   CD    120.60  3.000
 0ZR  HE22  NE2   CD    121.82  3.000
 0ZR  H3    N3    CA3   118.65  3.000
 0ZR  H3    N3    C6    118.70  3.000
 0ZR  CA3   N3    C6    121.20  3.000
 0ZR  HA3   CA3   CB3   108.65  3.000
 0ZR  HA3   CA3   C7    109.32  3.000
 0ZR  CB3   CA3   C7    109.46  3.000
 0ZR  HA3   CA3   N3    109.07  3.000
 0ZR  CB3   CA3   N3    110.13  3.000
 0ZR  C7    CA3   N3    110.19  3.000
 0ZR  N4    C7    O4    124.14  3.000
 0ZR  N4    C7    CA3   114.25  3.000
 0ZR  O4    C7    CA3   121.56  3.000
 0ZR  HB32  CB3   HB23  106.46  3.000
 0ZR  HB32  CB3   CG3   109.65  3.000
 0ZR  HB23  CB3   CG3   110.60  3.000
 0ZR  HB32  CB3   CA3   108.26  3.000
 0ZR  HB23  CB3   CA3   109.07  3.000
 0ZR  CG3   CB3   CA3   112.59  3.000
 0ZR  CD22  CG3   CD12  118.62  3.000
 0ZR  CD22  CG3   CB3   120.04  3.000
 0ZR  CD12  CG3   CB3   121.33  3.000
 0ZR  HD12  CD12  CE12  119.38  3.000
 0ZR  HD12  CD12  CG3   119.86  3.000
 0ZR  CE12  CD12  CG3   120.76  3.000
 0ZR  HD22  CD22  CE22  119.63  3.000
 0ZR  HD22  CD22  CG3   119.55  3.000
 0ZR  CE22  CD22  CG3   120.82  3.000
 0ZR  HE12  CE12  CZ2   120.02  3.000
 0ZR  HE12  CE12  CD12  119.83  3.000
 0ZR  CZ2   CE12  CD12  120.15  3.000
 0ZR  HE24  CE22  CZ2   120.11  3.000
 0ZR  HE24  CE22  CD22  119.84  3.000
 0ZR  CZ2   CE22  CD22  120.05  3.000
 0ZR  HZ2   CZ2   CE22  120.23  3.000
 0ZR  HZ2   CZ2   CE12  120.16  3.000
 0ZR  CE22  CZ2   CE12  119.61  3.000
 0ZR  HN2   N4    HN1   117.20  3.000
 0ZR  HN2   N4    C7    120.63  3.000
 0ZR  HN1   N4    C7    122.16  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
 0ZR  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 0ZR  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 0ZR  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 0ZR  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 0ZR  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 0ZR  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 0ZR  CONST_07  CZ1   CE11  CD11  CG1      0.00   0.0  0
 0ZR  CONST_08  CZ1   CE21  CD21  CG1      0.00   0.0  0
 0ZR  CONST_09  CE21  CD21  CG1   CD11     0.00   0.0  0
 0ZR  CONST_10  CE21  CZ1   CE11  CD11     0.00   0.0  0
 0ZR  CONST_11  CE11  CD11  CG1   CD21     0.00   0.0  0
 0ZR  CONST_12  CE11  CZ1   CE21  CD21     0.00   0.0  0
 0ZR  CONST_13  CZ2   CE12  CD12  CG3      0.00   0.0  0
 0ZR  CONST_14  CZ2   CE22  CD22  CG3      0.00   0.0  0
 0ZR  CONST_15  CE22  CD22  CG3   CD12     0.00   0.0  0
 0ZR  CONST_16  CE22  CZ2   CE12  CD12     0.00   0.0  0
 0ZR  CONST_17  CE12  CD12  CG3   CD22     0.00   0.0  0
 0ZR  CONST_18  CE12  CZ2   CE22  CD22     0.00   0.0  0
 0ZR  CONST_19  CE1   CD1   CG    CB     180.00   0.0  0
 0ZR  CONST_20  CE2   CD2   CG    CB     180.00   0.0  0
 0ZR  CONST_21  CE11  CD11  CG1   CB1    180.00   0.0  0
 0ZR  CONST_22  CE21  CD21  CG1   CB1    180.00   0.0  0
 0ZR  CONST_23  CE12  CD12  CG3   CB3    180.00   0.0  0
 0ZR  CONST_24  CE22  CD22  CG3   CB3    180.00   0.0  0
 0ZR  CONST_25  HE1   CE1   CD1   CG     180.00   0.0  0
 0ZR  CONST_26  HE2   CE2   CD2   CG     180.00   0.0  0
 0ZR  CONST_27  HD2   CD2   CG    CD1    180.00   0.0  0
 0ZR  CONST_28  HZ    CZ    CE1   CD1    180.00   0.0  0
 0ZR  CONST_29  HD1   CD1   CG    CD2    180.00   0.0  0
 0ZR  CONST_30  HE11  CE11  CD11  CG1    180.00   0.0  0
 0ZR  CONST_31  HE21  CE21  CD21  CG1    180.00   0.0  0
 0ZR  CONST_32  HD21  CD21  CG1   CD11   180.00   0.0  0
 0ZR  CONST_33  HZ1   CZ1   CE11  CD11   180.00   0.0  0
 0ZR  CONST_34  HD11  CD11  CG1   CD21   180.00   0.0  0
 0ZR  CONST_35  HE12  CE12  CD12  CG3    180.00   0.0  0
 0ZR  CONST_36  HE24  CE22  CD22  CG3    180.00   0.0  0
 0ZR  CONST_37  HD22  CD22  CG3   CD12   180.00   0.0  0
 0ZR  CONST_38  HZ2   CZ2   CE12  CD12   180.00   0.0  0
 0ZR  CONST_39  HD12  CD12  CG3   CD22   180.00   0.0  0
 0ZR  CONST_40  CA2   N2    C5    CA1    180.00   0.0  0
 0ZR  CONST_41  CA2   N2    C5    O        0.00   0.0  0
 0ZR  CONST_42  CA3   N3    C6    CA2    180.00   0.0  0
 0ZR  CONST_43  CA3   N3    C6    O3       0.00   0.0  0
 0ZR  CONST_44  H2    N2    C5    CA1      0.00   0.0  0
 0ZR  CONST_45  H3    N3    C6    CA2      0.00   0.0  0
 0ZR  CONST_46  HE22  NE2   CD    CG2      0.00   0.0  0
 0ZR  CONST_47  HE23  NE2   CD    CG2    180.00   0.0  0
 0ZR  CONST_48  HN1   N4    C7    CA3      0.00   0.0  0
 0ZR  CONST_49  HN2   N4    C7    CA3    180.00   0.0  0
 0ZR  Var_01    CD1   CG    CB    CA      94.22  30.0  2
 0ZR  Var_02    CD11  CG1   CB1   CA1    101.33  30.0  2
 0ZR  Var_03    CD12  CG3   CB3   CA3     96.68  30.0  2
 0ZR  Var_04    CA    N     C     O1      16.54  30.0  2
 0ZR  Var_05    C1    CT    O2    C       66.93  30.0  3
 0ZR  Var_06    N     C     O2    CT     175.92  30.0  1
 0ZR  Var_07    CA1   N1    CM    C4    -177.31  30.0  3
 0ZR  Var_08    CD    CG2   CB2   CA2    179.75  30.0  3
 0ZR  Var_09    OE1   CD    CG2   CB2     12.13  30.0  3
 0ZR  Var_10    H11   C1    CT    O2      54.05  30.0  3
 0ZR  Var_11    H21   C2    CT    O2      61.08  30.0  3
 0ZR  Var_12    H31   C3    CT    O2      70.85  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
 0ZR  chir_01  CA   N   C4   CB  positiv
 0ZR  chir_02  C4   OS  CA   CM  positiv
 0ZR  chir_03  CA1  N1  CB1  C5  negativ
 0ZR  chir_04  CA2  N2  CB2  C6  negativ
 0ZR  chir_05  CA3  N3  CB3  C7  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
 0ZR  plan-1  CB    0.020
 0ZR  plan-1  CG    0.020
 0ZR  plan-1  CD1   0.020
 0ZR  plan-1  CD2   0.020
 0ZR  plan-1  CE1   0.020
 0ZR  plan-1  CE2   0.020
 0ZR  plan-1  CZ    0.020
 0ZR  plan-1  HD1   0.020
 0ZR  plan-1  HD2   0.020
 0ZR  plan-1  HE1   0.020
 0ZR  plan-1  HE2   0.020
 0ZR  plan-1  HZ    0.020
 0ZR  plan-2  O1    0.020
 0ZR  plan-2  C     0.020
 0ZR  plan-2  O2    0.020
 0ZR  plan-2  N     0.020
 0ZR  plan-3  CB1   0.020
 0ZR  plan-3  CG1   0.020
 0ZR  plan-3  CD11  0.020
 0ZR  plan-3  CD21  0.020
 0ZR  plan-3  CE11  0.020
 0ZR  plan-3  CE21  0.020
 0ZR  plan-3  CZ1   0.020
 0ZR  plan-3  HD11  0.020
 0ZR  plan-3  HD21  0.020
 0ZR  plan-3  HE11  0.020
 0ZR  plan-3  HE21  0.020
 0ZR  plan-3  HZ1   0.020
 0ZR  plan-4  CB3   0.020
 0ZR  plan-4  CG3   0.020
 0ZR  plan-4  CD12  0.020
 0ZR  plan-4  CD22  0.020
 0ZR  plan-4  CE12  0.020
 0ZR  plan-4  CE22  0.020
 0ZR  plan-4  CZ2   0.020
 0ZR  plan-4  HD12  0.020
 0ZR  plan-4  HD22  0.020
 0ZR  plan-4  HE12  0.020
 0ZR  plan-4  HE24  0.020
 0ZR  plan-4  HZ2   0.020
 0ZR  plan-5  CA1   0.020
 0ZR  plan-5  C5    0.020
 0ZR  plan-5  O     0.020
 0ZR  plan-5  N2    0.020
 0ZR  plan-5  CA2   0.020
 0ZR  plan-5  H2    0.020
 0ZR  plan-6  CA2   0.020
 0ZR  plan-6  C6    0.020
 0ZR  plan-6  O3    0.020
 0ZR  plan-6  N3    0.020
 0ZR  plan-6  CA3   0.020
 0ZR  plan-6  H3    0.020
 0ZR  plan-7  CG2   0.020
 0ZR  plan-7  CD    0.020
 0ZR  plan-7  OE1   0.020
 0ZR  plan-7  NE2   0.020
 0ZR  plan-7  HE22  0.020
 0ZR  plan-7  HE23  0.020
 0ZR  plan-8  CA3   0.020
 0ZR  plan-8  C7    0.020
 0ZR  plan-8  O4    0.020
 0ZR  plan-8  N4    0.020
 0ZR  plan-8  HN1   0.020
 0ZR  plan-8  HN2   0.020

