# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 15:24:25 2020
#   Inital geometry file: a 238 line input string
#   Ligand name: N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc3ccccc3
#
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
 0ZQ  0ZQ  N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide  peptide  98  50  .  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_0ZQ
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
 0ZQ  O1    O  O      0  -0.514   -6.1998  -0.1166   1.6498
 0ZQ  C     C  C      0   0.773   -6.0933   0.5667   0.6528
 0ZQ  O2    O  O2     0  -0.508   -6.6711   1.7562   0.4639
 0ZQ  CT    C  CT     0   0.191   -7.6123   2.3211   1.4109
 0ZQ  C1    C  CH3    0  -0.669   -6.9350   2.6412   2.7389
 0ZQ  C2    C  CH3    0  -0.658   -8.0484   3.6163   0.7349
 0ZQ  C3    C  CH3    0  -0.667   -8.8197   1.4073   1.5930
 0ZQ  N     N  NH1    0  -0.654   -5.3373   0.2486  -0.4206
 0ZQ  CA    C  CH1    0  -0.084   -4.7578  -1.0605  -0.6247
 0ZQ  C4    C  CH2    0  -0.452   -3.3278  -0.9486  -1.1427
 0ZQ  CB    C  CH2    0  -0.507   -5.6223  -1.9001  -1.5803
 0ZQ  CG    C  CR6    0   0.145   -7.0435  -2.0222  -1.1126
 0ZQ  CD1   C  CR16   0  -0.313   -8.0399  -1.1968  -1.6260
 0ZQ  CD2   C  CR16   0  -0.292   -7.3876  -2.9348  -0.1177
 0ZQ  CE1   C  CR16   0  -0.233   -9.3456  -1.2773  -1.1588
 0ZQ  CE2   C  CR16   0  -0.241   -8.6896  -3.0199   0.3527
 0ZQ  CZ    C  CR16   0  -0.270   -9.6747  -2.1882  -0.1654
 0ZQ  CM    C  CH2    0  -0.253   -2.3814  -0.2716  -0.1645
 0ZQ  N1    N  NH1    0  -0.597   -1.0212  -0.3216  -0.6621
 0ZQ  CA1   C  CH1    0  -0.176   -0.0586   0.3128   0.2025
 0ZQ  C5    C  C      0   0.547    1.1946   0.6700  -0.5918
 0ZQ  O     O  O      0  -0.478    1.3722   0.3007  -1.7405
 0ZQ  CB1   C  CH2    0  -0.531    0.3301  -0.6061   1.3838
 0ZQ  CG1   C  C      0   0.140    1.1565  -1.7879   0.9681
 0ZQ  CD11  C  C1     0  -0.315    2.5366  -1.7875   1.1606
 0ZQ  CD21  C  C1     0  -0.293    0.5726  -2.8930   0.3509
 0ZQ  CE11  C  C1     0  -0.228    3.3212  -2.8492   0.7310
 0ZQ  CE21  C  C1     0  -0.245    1.3508  -3.9633  -0.0682
 0ZQ  CZ1   C  C1     0  -0.278    2.7286  -3.9413   0.1127
 0ZQ  N2    N  NH1    0  -0.628    2.0776   1.4202   0.0914
 0ZQ  CA2   C  CH1    0  -0.232    3.3970   1.7575  -0.3851
 0ZQ  C6    C  C      0   0.600    4.4169   1.3077   0.6498
 0ZQ  O3    O  O      0  -0.498    4.2653   1.5381   1.8416
 0ZQ  CB2   C  CH2    0  -0.399    3.5576   3.2619  -0.6340
 0ZQ  CG2   C  CH2    0  -0.592    2.6702   3.7518  -1.7648
 0ZQ  CD    C  C      0   0.416    2.7346   5.2632  -2.0493
 0ZQ  OE1   O  O      0  -0.607    3.5042   5.9562  -1.3558
 0ZQ  OE2   O  OC    -1  -0.631    1.9944   5.6722  -2.9682
 0ZQ  N3    N  NH1    0  -0.632    5.4942   0.6735   0.1676
 0ZQ  CA3   C  CH1    0  -0.174    6.6266   0.3888   1.0055
 0ZQ  C7    C  C      0   0.513    7.2637   1.6934   1.4972
 0ZQ  O4    O  O      0  -0.477    7.2331   2.7111   0.8272
 0ZQ  CB3   C  CH2    0  -0.575    7.6703  -0.4257   0.2283
 0ZQ  CG3   C  CR6    0   0.158    7.1971  -1.8163  -0.0953
 0ZQ  CD12  C  CR16   0  -0.320    6.6450  -2.1237  -1.3353
 0ZQ  CD22  C  CR16   0  -0.304    7.2988  -2.8269   0.8591
 0ZQ  CE12  C  CR16   0  -0.231    6.2072  -3.4110  -1.6185
 0ZQ  CE22  C  CR16   0  -0.244    6.8670  -4.1157   0.5789
 0ZQ  CZ2   C  CR16   0  -0.268    6.3208  -4.4116  -0.6639
 0ZQ  N4    N  NH2    0  -0.799    7.8848   1.5912   2.6781
 0ZQ  H11   H  HCH3   0   0.232   -6.0565   3.2707   2.5872
 0ZQ  H12   H  HCH3   0   0.230   -7.6306   3.1953   3.3709
 0ZQ  H13   H  HCH3   0   0.244   -6.6323   1.7471   3.2788
 0ZQ  H21   H  HCH3   0   0.235   -8.5297   3.4215  -0.2247
 0ZQ  H22   H  HCH3   0   0.228   -8.7637   4.1395   1.3693
 0ZQ  H23   H  HCH3   0   0.235   -7.2015   4.2837   0.5656
 0ZQ  H31   H  HCH3   0   0.245   -8.5713   0.4891   2.1187
 0ZQ  H32   H  HCH3   0   0.228   -9.5831   1.9331   2.1678
 0ZQ  H33   H  HCH3   0   0.237   -9.2515   1.1364   0.6285
 0ZQ  H     H  HNH1   0   0.386   -5.3647   0.8695  -1.2150
 0ZQ  HA    H  HCH1   0   0.252   -4.7373  -1.5575   0.3468
 0ZQ  HC1   H  HCH2   0   0.238   -2.9550  -1.9542  -1.3557
 0ZQ  HC2   H  HCH2   0   0.225   -3.3281  -0.4099  -2.0978
 0ZQ  HB1   H  HCH2   0   0.241   -5.5944  -1.4474  -2.5759
 0ZQ  HB2   H  HCH2   0   0.249   -5.1663  -2.8891  -1.6735
 0ZQ  HD1   H  HCR6   0   0.241   -7.7969  -0.4853  -2.4068
 0ZQ  HD2   H  HCR6   0   0.239   -6.6273  -3.5882   0.2956
 0ZQ  HE1   H  HCR6   0   0.248  -10.1050  -0.6260  -1.5726
 0ZQ  HE2   H  HCR6   0   0.248   -8.9361  -3.7378   1.1250
 0ZQ  HZ    H  HCR6   0   0.248  -10.6915  -2.2534   0.2001
 0ZQ  HM1   H  HCH2   0   0.201   -2.7191   0.7564   0.0388
 0ZQ  HM2   H  HCH2   0   0.216   -2.4275  -0.8024   0.7907
 0ZQ  H1    H  HNH1   0   0.347   -0.9810   0.0942  -1.5836
 0ZQ  HA1   H  HCH1   0   0.244   -0.4502   1.2489   0.6387
 0ZQ  HB21  H  HCH2   0   0.250    0.8724  -0.0184   2.1282
 0ZQ  HB3   H  HCH2   0   0.265   -0.5868  -0.9365   1.8771
 0ZQ  HD11  H  H      0   0.241    3.0051  -0.9462   1.6564
 0ZQ  HD21  H  H      0   0.244   -0.4984  -2.9130   0.1963
 0ZQ  HE11  H  H      0   0.256    4.3944  -2.8216   0.8736
 0ZQ  HE21  H  H      0   0.247    0.8812  -4.8163  -0.5416
 0ZQ  HZ1   H  H      0   0.243    3.3357  -4.7723  -0.2228
 0ZQ  H2    H  HNH1   0   0.396    1.8472   1.7115   1.0294
 0ZQ  HA2   H  HCH1   0   0.269    3.5548   1.2227  -1.3233
 0ZQ  HB22  H  HCH2   0   0.224    3.3326   3.7994   0.2903
 0ZQ  HB31  H  HCH2   0   0.231    4.6074   3.4652  -0.8609
 0ZQ  HG2   H  HCH2   0   0.226    2.9243   3.2199  -2.6885
 0ZQ  HG3   H  HCH2   0   0.229    1.6274   3.4893  -1.5603
 0ZQ  H3    H  HNH1   0   0.406    5.5923   0.5747  -0.8302
 0ZQ  HA3   H  HCH1   0   0.283    6.2959  -0.1989   1.8677
 0ZQ  HB23  H  HCH2   0   0.276    7.9366   0.1128  -0.6853
 0ZQ  HB32  H  HCH2   0   0.284    8.5790  -0.4799   0.8306
 0ZQ  HD12  H  HCR6   0   0.249    6.5692  -1.3566  -2.0974
 0ZQ  HD22  H  HCR6   0   0.248    7.7297  -2.6051   1.8291
 0ZQ  HE12  H  HCR6   0   0.255    5.7824  -3.6339  -2.5888
 0ZQ  HE23  H  HCR6   0   0.256    6.9588  -4.8897   1.3299
 0ZQ  HZ2   H  HCR6   0   0.256    5.9878  -5.4169  -0.8874
 0ZQ  HN1   H  HNH2   0   0.408    7.8711   0.7433   3.2188
 0ZQ  HN2   H  HNH2   0   0.406    8.4042   2.3680   3.0534

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
 0ZQ  O1    C     double    1.213  0.020  1.213
 0ZQ  C     O2    single    1.336  0.020  1.336
 0ZQ  O2    CT    single    1.450  0.020  1.450
 0ZQ  CT    C1    single    1.525  0.020  1.525
 0ZQ  CT    C2    single    1.525  0.020  1.525
 0ZQ  CT    C3    single    1.525  0.020  1.525
 0ZQ  C1    H11   single    0.970  0.020  1.090
 0ZQ  C1    H12   single    0.970  0.020  1.090
 0ZQ  C1    H13   single    0.970  0.020  1.090
 0ZQ  C2    H21   single    0.970  0.020  1.090
 0ZQ  C2    H22   single    0.970  0.020  1.090
 0ZQ  C2    H23   single    0.970  0.020  1.090
 0ZQ  C3    H31   single    0.970  0.020  1.090
 0ZQ  C3    H32   single    0.970  0.020  1.090
 0ZQ  C3    H33   single    0.970  0.020  1.090
 0ZQ  N     CA    single    1.458  0.019  1.458
 0ZQ  N     H     single    0.860  0.020  0.860
 0ZQ  CA    C4    single    1.525  0.020  1.525
 0ZQ  CA    CB    single    1.521  0.033  1.521
 0ZQ  CA    HA    single    0.970  0.020  0.970
 0ZQ  C4    CM    single    1.520  0.020  1.520
 0ZQ  C4    HC1   single    0.970  0.020  1.090
 0ZQ  C4    HC2   single    0.970  0.020  1.090
 0ZQ  CB    CG    single    1.501  0.020  1.501
 0ZQ  CB    HB1   single    0.970  0.020  1.090
 0ZQ  CB    HB2   single    0.970  0.020  1.090
 0ZQ  CG    CD1   aromatic  1.392  0.020  1.392
 0ZQ  CG    CD2   aromatic  1.393  0.020  1.393
 0ZQ  CD1   CE1   aromatic  1.389  0.020  1.389
 0ZQ  CD1   HD1   single    0.930  0.020  1.080
 0ZQ  CD2   CE2   aromatic  1.387  0.020  1.387
 0ZQ  CD2   HD2   single    0.930  0.020  1.080
 0ZQ  CE1   CZ    aromatic  1.387  0.020  1.387
 0ZQ  CE1   HE1   single    0.930  0.020  1.080
 0ZQ  CE2   CZ    aromatic  1.389  0.020  1.389
 0ZQ  CE2   HE2   single    0.930  0.020  1.080
 0ZQ  CZ    HZ    single    0.930  0.020  1.080
 0ZQ  CM    HM1   single    0.970  0.020  1.090
 0ZQ  CM    HM2   single    0.970  0.020  1.090
 0ZQ  N1    CA1   single    1.441  0.020  1.441
 0ZQ  N1    H1    single    0.890  0.020  1.040
 0ZQ  CA1   C5    single    1.526  0.020  1.526
 0ZQ  CA1   CB1   single    1.546  0.020  1.546
 0ZQ  CA1   HA1   single    0.970  0.020  1.090
 0ZQ  C5    O     double    1.220  0.020  1.220
 0ZQ  CB1   CG1   single    1.501  0.020  1.501
 0ZQ  CB1   HB21  single    0.970  0.020  1.090
 0ZQ  CB1   HB3   single    0.970  0.020  1.090
 0ZQ  CG1   CD11  aromatic  1.393  0.020  1.393
 0ZQ  CG1   CD21  aromatic  1.394  0.020  1.394
 0ZQ  CD11  CE11  aromatic  1.388  0.020  1.388
 0ZQ  CD11  HD11  single    0.930  0.020  1.080
 0ZQ  CD21  CE21  aromatic  1.388  0.020  1.388
 0ZQ  CD21  HD21  single    0.930  0.020  1.080
 0ZQ  CE11  CZ1   aromatic  1.388  0.020  1.388
 0ZQ  CE11  HE11  single    0.930  0.020  1.080
 0ZQ  CE21  CZ1   aromatic  1.390  0.020  1.390
 0ZQ  CE21  HE21  single    0.930  0.020  1.080
 0ZQ  CZ1   HZ1   single    0.930  0.020  1.080
 0ZQ  N2    CA2   single    1.443  0.020  1.443
 0ZQ  N2    H2    single    0.860  0.020  1.020
 0ZQ  CA2   C6    single    1.521  0.020  1.521
 0ZQ  CA2   CB2   single    1.533  0.020  1.533
 0ZQ  CA2   HA2   single    0.970  0.020  1.090
 0ZQ  C6    O3    double    1.223  0.020  1.223
 0ZQ  CB2   CG2   single    1.519  0.020  1.519
 0ZQ  CB2   HB22  single    0.970  0.020  1.090
 0ZQ  CB2   HB31  single    0.970  0.020  1.090
 0ZQ  CG2   CD    single    1.539  0.020  1.539
 0ZQ  CG2   HG2   single    0.970  0.020  1.090
 0ZQ  CG2   HG3   single    0.970  0.020  1.090
 0ZQ  CD    OE1   deloc     1.246  0.020  1.246
 0ZQ  CD    OE2   deloc     1.249  0.020  1.249
 0ZQ  N3    CA3   single    1.437  0.020  1.437
 0ZQ  N3    H3    single    0.860  0.020  1.020
 0ZQ  CA3   C7    single    1.533  0.020  1.533
 0ZQ  CA3   CB3   single    1.535  0.020  1.535
 0ZQ  CA3   HA3   single    0.970  0.020  1.090
 0ZQ  C7    O4    double    1.219  0.020  1.219
 0ZQ  CB3   CG3   single    1.504  0.020  1.504
 0ZQ  CB3   HB23  single    0.970  0.020  1.090
 0ZQ  CB3   HB32  single    0.970  0.020  1.090
 0ZQ  CG3   CD12  aromatic  1.392  0.020  1.392
 0ZQ  CG3   CD22  aromatic  1.394  0.020  1.394
 0ZQ  CD12  CE12  aromatic  1.389  0.020  1.389
 0ZQ  CD12  HD12  single    0.930  0.020  1.080
 0ZQ  CD22  CE22  aromatic  1.388  0.020  1.388
 0ZQ  CD22  HD22  single    0.930  0.020  1.080
 0ZQ  CE12  CZ2   aromatic  1.388  0.020  1.388
 0ZQ  CE12  HE12  single    0.930  0.020  1.080
 0ZQ  CE22  CZ2   aromatic  1.389  0.020  1.389
 0ZQ  CE22  HE23  single    0.930  0.020  1.080
 0ZQ  CZ2   HZ2   single    0.930  0.020  1.080
 0ZQ  N4    HN1   single    0.860  0.020  1.020
 0ZQ  N4    HN2   single    0.860  0.020  1.020
 0ZQ  C     N     single    1.351  0.020  1.351
 0ZQ  CM    N1    single    1.449  0.020  1.449
 0ZQ  C5    N2    single    1.345  0.020  1.345
 0ZQ  C6    N3    single    1.340  0.020  1.340
 0ZQ  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
 0ZQ  N     C     O2    109.84  3.000
 0ZQ  N     C     O1    124.71  3.000
 0ZQ  O2    C     O1    125.43  3.000
 0ZQ  CT    O2    C     122.37  3.000
 0ZQ  C3    CT    C2    109.61  3.000
 0ZQ  C3    CT    C1    111.93  3.000
 0ZQ  C2    CT    C1    109.56  3.000
 0ZQ  C3    CT    O2    111.01  3.000
 0ZQ  C2    CT    O2    103.12  3.000
 0ZQ  C1    CT    O2    111.24  3.000
 0ZQ  H13   C1    H12   107.90  3.000
 0ZQ  H13   C1    H11   108.61  3.000
 0ZQ  H12   C1    H11   107.50  3.000
 0ZQ  H13   C1    CT    112.55  3.000
 0ZQ  H12   C1    CT    109.15  3.000
 0ZQ  H11   C1    CT    110.96  3.000
 0ZQ  H23   C2    H22   107.82  3.000
 0ZQ  H23   C2    H21   108.36  3.000
 0ZQ  H22   C2    H21   107.94  3.000
 0ZQ  H23   C2    CT    111.49  3.000
 0ZQ  H22   C2    CT    109.72  3.000
 0ZQ  H21   C2    CT    111.37  3.000
 0ZQ  H33   C3    H32   107.97  3.000
 0ZQ  H33   C3    H31   107.96  3.000
 0ZQ  H32   C3    H31   108.20  3.000
 0ZQ  H33   C3    CT    110.89  3.000
 0ZQ  H32   C3    CT    109.16  3.000
 0ZQ  H31   C3    CT    112.52  3.000
 0ZQ  H     N     CA    114.00  3.000
 0ZQ  H     N     C     117.76  3.000
 0ZQ  CA    N     C     111.00  2.800
 0ZQ  HA    CA    CB    109.00  3.000
 0ZQ  HA    CA    C4    108.55  3.000
 0ZQ  CB    CA    C4    110.86  3.000
 0ZQ  HA    CA    N     110.00  3.000
 0ZQ  CB    CA    N     110.40  1.500
 0ZQ  C4    CA    N     110.94  3.000
 0ZQ  HC2   C4    HC1   106.40  3.000
 0ZQ  HC2   C4    CM    109.99  3.000
 0ZQ  HC1   C4    CM    108.82  3.000
 0ZQ  HC2   C4    CA    109.37  3.000
 0ZQ  HC1   C4    CA    108.57  3.000
 0ZQ  CM    C4    CA    113.44  3.000
 0ZQ  HB2   CB    HB1   106.63  3.000
 0ZQ  HB2   CB    CG    110.36  3.000
 0ZQ  HB1   CB    CG    109.96  3.000
 0ZQ  HB2   CB    CA    108.20  3.000
 0ZQ  HB1   CB    CA    108.98  3.000
 0ZQ  CG    CB    CA    112.52  3.000
 0ZQ  CD2   CG    CD1   118.36  3.000
 0ZQ  CD2   CG    CB    120.64  3.000
 0ZQ  CD1   CG    CB    120.97  3.000
 0ZQ  HD1   CD1   CE1   119.40  3.000
 0ZQ  HD1   CD1   CG    119.63  3.000
 0ZQ  CE1   CD1   CG    120.96  3.000
 0ZQ  HD2   CD2   CE2   119.47  3.000
 0ZQ  HD2   CD2   CG    119.59  3.000
 0ZQ  CE2   CD2   CG    120.94  3.000
 0ZQ  HE1   CE1   CZ    120.15  3.000
 0ZQ  HE1   CE1   CD1   119.73  3.000
 0ZQ  CZ    CE1   CD1   120.12  3.000
 0ZQ  HE2   CE2   CZ    120.09  3.000
 0ZQ  HE2   CE2   CD2   119.75  3.000
 0ZQ  CZ    CE2   CD2   120.16  3.000
 0ZQ  HZ    CZ    CE2   120.27  3.000
 0ZQ  HZ    CZ    CE1   120.27  3.000
 0ZQ  CE2   CZ    CE1   119.46  3.000
 0ZQ  HM2   CM    HM1   106.20  3.000
 0ZQ  HM2   CM    N1    108.83  3.000
 0ZQ  HM1   CM    N1    112.55  3.000
 0ZQ  N1    CM    C4    110.37  3.000
 0ZQ  HM2   CM    C4    108.64  3.000
 0ZQ  HM1   CM    C4    110.10  3.000
 0ZQ  H1    N1    CA1   109.81  3.000
 0ZQ  H1    N1    CM    109.63  3.000
 0ZQ  CA1   N1    CM    113.94  3.000
 0ZQ  HA1   CA1   CB1   106.92  3.000
 0ZQ  HA1   CA1   C5    107.36  3.000
 0ZQ  CB1   CA1   C5    109.29  3.000
 0ZQ  HA1   CA1   N1    111.91  3.000
 0ZQ  CB1   CA1   N1    111.39  3.000
 0ZQ  C5    CA1   N1    109.84  3.000
 0ZQ  N2    C5    O     123.48  3.000
 0ZQ  N2    C5    CA1   113.91  3.000
 0ZQ  O     C5    CA1   122.61  3.000
 0ZQ  HB3   CB1   HB21  105.76  3.000
 0ZQ  HB3   CB1   CG1   110.43  3.000
 0ZQ  HB21  CB1   CG1   109.82  3.000
 0ZQ  HB3   CB1   CA1   108.29  3.000
 0ZQ  HB21  CB1   CA1   109.01  3.000
 0ZQ  CG1   CB1   CA1   113.25  3.000
 0ZQ  CD21  CG1   CD11  118.44  3.000
 0ZQ  CD21  CG1   CB1   121.08  3.000
 0ZQ  CD11  CG1   CB1   120.46  3.000
 0ZQ  HD11  CD11  CE11  119.42  3.000
 0ZQ  HD11  CD11  CG1   119.46  3.000
 0ZQ  CE11  CD11  CG1   121.12  3.000
 0ZQ  HD21  CD21  CE21  119.83  3.000
 0ZQ  HD21  CD21  CG1   119.50  3.000
 0ZQ  CE21  CD21  CG1   120.67  3.000
 0ZQ  HE11  CE11  CZ1   120.13  3.000
 0ZQ  HE11  CE11  CD11  119.99  3.000
 0ZQ  CZ1   CE11  CD11  119.89  3.000
 0ZQ  HE21  CE21  CZ1   119.96  3.000
 0ZQ  HE21  CE21  CD21  119.76  3.000
 0ZQ  CZ1   CE21  CD21  120.29  3.000
 0ZQ  HZ1   CZ1   CE21  120.24  3.000
 0ZQ  HZ1   CZ1   CE11  120.18  3.000
 0ZQ  CE21  CZ1   CE11  119.59  3.000
 0ZQ  H2    N2    CA2   116.64  3.000
 0ZQ  H2    N2    C5    118.90  3.000
 0ZQ  CA2   N2    C5    124.26  3.000
 0ZQ  HA2   CA2   CB2   109.03  3.000
 0ZQ  HA2   CA2   C6    110.06  3.000
 0ZQ  CB2   CA2   C6    109.30  3.000
 0ZQ  HA2   CA2   N2    107.55  3.000
 0ZQ  CB2   CA2   N2    112.26  3.000
 0ZQ  C6    CA2   N2    108.63  3.000
 0ZQ  N3    C6    O3    122.64  3.000
 0ZQ  N3    C6    CA2   115.74  3.000
 0ZQ  O3    C6    CA2   121.60  3.000
 0ZQ  HB31  CB2   HB22  106.37  3.000
 0ZQ  HB31  CB2   CG2   110.28  3.000
 0ZQ  HB22  CB2   CG2   110.55  3.000
 0ZQ  HB31  CB2   CA2   108.47  3.000
 0ZQ  HB22  CB2   CA2   108.89  3.000
 0ZQ  CG2   CB2   CA2   112.10  3.000
 0ZQ  HG3   CG2   HG2   105.19  3.000
 0ZQ  HG3   CG2   CD    108.05  3.000
 0ZQ  HG2   CG2   CD    108.13  3.000
 0ZQ  HG3   CG2   CB2   109.89  3.000
 0ZQ  HG2   CG2   CB2   109.61  3.000
 0ZQ  CD    CG2   CB2   115.46  3.000
 0ZQ  OE2   CD    OE1   126.39  3.000
 0ZQ  OE2   CD    CG2   115.65  3.000
 0ZQ  OE1   CD    CG2   117.96  3.000
 0ZQ  H3    N3    CA3   118.77  3.000
 0ZQ  H3    N3    C6    118.76  3.000
 0ZQ  CA3   N3    C6    121.16  3.000
 0ZQ  HA3   CA3   CB3   108.62  3.000
 0ZQ  HA3   CA3   C7    109.26  3.000
 0ZQ  CB3   CA3   C7    109.35  3.000
 0ZQ  HA3   CA3   N3    109.12  3.000
 0ZQ  CB3   CA3   N3    110.22  3.000
 0ZQ  C7    CA3   N3    110.24  3.000
 0ZQ  N4    C7    O4    124.09  3.000
 0ZQ  N4    C7    CA3   114.27  3.000
 0ZQ  O4    C7    CA3   121.59  3.000
 0ZQ  HB32  CB3   HB23  106.42  3.000
 0ZQ  HB32  CB3   CG3   109.55  3.000
 0ZQ  HB23  CB3   CG3   110.62  3.000
 0ZQ  HB32  CB3   CA3   108.24  3.000
 0ZQ  HB23  CB3   CA3   109.11  3.000
 0ZQ  CG3   CB3   CA3   112.68  3.000
 0ZQ  CD22  CG3   CD12  118.61  3.000
 0ZQ  CD22  CG3   CB3   120.01  3.000
 0ZQ  CD12  CG3   CB3   121.38  3.000
 0ZQ  HD12  CD12  CE12  119.37  3.000
 0ZQ  HD12  CD12  CG3   119.85  3.000
 0ZQ  CE12  CD12  CG3   120.76  3.000
 0ZQ  HD22  CD22  CE22  119.62  3.000
 0ZQ  HD22  CD22  CG3   119.55  3.000
 0ZQ  CE22  CD22  CG3   120.83  3.000
 0ZQ  HE12  CE12  CZ2   120.02  3.000
 0ZQ  HE12  CE12  CD12  119.83  3.000
 0ZQ  CZ2   CE12  CD12  120.15  3.000
 0ZQ  HE23  CE22  CZ2   120.11  3.000
 0ZQ  HE23  CE22  CD22  119.84  3.000
 0ZQ  CZ2   CE22  CD22  120.04  3.000
 0ZQ  HZ2   CZ2   CE22  120.23  3.000
 0ZQ  HZ2   CZ2   CE12  120.17  3.000
 0ZQ  CE22  CZ2   CE12  119.60  3.000
 0ZQ  HN2   N4    HN1   117.19  3.000
 0ZQ  HN2   N4    C7    120.63  3.000
 0ZQ  HN1   N4    C7    122.18  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
 0ZQ  CONST_01  CZ    CE1   CD1   CG      0.00   0.0  0
 0ZQ  CONST_02  CZ    CE2   CD2   CG      0.00   0.0  0
 0ZQ  CONST_03  CE2   CD2   CG    CD1     0.00   0.0  0
 0ZQ  CONST_04  CE2   CZ    CE1   CD1     0.00   0.0  0
 0ZQ  CONST_05  CE1   CD1   CG    CD2     0.00   0.0  0
 0ZQ  CONST_06  CE1   CZ    CE2   CD2     0.00   0.0  0
 0ZQ  CONST_07  CZ1   CE11  CD11  CG1     0.00   0.0  0
 0ZQ  CONST_08  CZ1   CE21  CD21  CG1     0.00   0.0  0
 0ZQ  CONST_09  CE21  CD21  CG1   CD11    0.00   0.0  0
 0ZQ  CONST_10  CE21  CZ1   CE11  CD11    0.00   0.0  0
 0ZQ  CONST_11  CE11  CD11  CG1   CD21    0.00   0.0  0
 0ZQ  CONST_12  CE11  CZ1   CE21  CD21    0.00   0.0  0
 0ZQ  CONST_13  CZ2   CE12  CD12  CG3     0.00   0.0  0
 0ZQ  CONST_14  CZ2   CE22  CD22  CG3     0.00   0.0  0
 0ZQ  CONST_15  CE22  CD22  CG3   CD12    0.00   0.0  0
 0ZQ  CONST_16  CE22  CZ2   CE12  CD12    0.00   0.0  0
 0ZQ  CONST_17  CE12  CD12  CG3   CD22    0.00   0.0  0
 0ZQ  CONST_18  CE12  CZ2   CE22  CD22    0.00   0.0  0
 0ZQ  CONST_19  CE1   CD1   CG    CB    180.00   0.0  0
 0ZQ  CONST_20  CE2   CD2   CG    CB    180.00   0.0  0
 0ZQ  CONST_21  CE11  CD11  CG1   CB1   180.00   0.0  0
 0ZQ  CONST_22  CE21  CD21  CG1   CB1   180.00   0.0  0
 0ZQ  CONST_23  CE12  CD12  CG3   CB3   180.00   0.0  0
 0ZQ  CONST_24  CE22  CD22  CG3   CB3   180.00   0.0  0
 0ZQ  CONST_25  HE1   CE1   CD1   CG    180.00   0.0  0
 0ZQ  CONST_26  HE2   CE2   CD2   CG    180.00   0.0  0
 0ZQ  CONST_27  HD2   CD2   CG    CD1   180.00   0.0  0
 0ZQ  CONST_28  HZ    CZ    CE1   CD1   180.00   0.0  0
 0ZQ  CONST_29  HD1   CD1   CG    CD2   180.00   0.0  0
 0ZQ  CONST_30  HE11  CE11  CD11  CG1   180.00   0.0  0
 0ZQ  CONST_31  HE21  CE21  CD21  CG1   180.00   0.0  0
 0ZQ  CONST_32  HD21  CD21  CG1   CD11  180.00   0.0  0
 0ZQ  CONST_33  HZ1   CZ1   CE11  CD11  180.00   0.0  0
 0ZQ  CONST_34  HD11  CD11  CG1   CD21  180.00   0.0  0
 0ZQ  CONST_35  HE12  CE12  CD12  CG3   180.00   0.0  0
 0ZQ  CONST_36  HE23  CE22  CD22  CG3   180.00   0.0  0
 0ZQ  CONST_37  HD22  CD22  CG3   CD12  180.00   0.0  0
 0ZQ  CONST_38  HZ2   CZ2   CE12  CD12  180.00   0.0  0
 0ZQ  CONST_39  HD12  CD12  CG3   CD22  180.00   0.0  0
 0ZQ  CONST_40  CA2   N2    C5    CA1   180.00   0.0  0
 0ZQ  CONST_41  CA2   N2    C5    O       0.00   0.0  0
 0ZQ  CONST_42  CA3   N3    C6    CA2   180.00   0.0  0
 0ZQ  CONST_43  CA3   N3    C6    O3      0.00   0.0  0
 0ZQ  CONST_44  H2    N2    C5    CA1     0.00   0.0  0
 0ZQ  CONST_45  H3    N3    C6    CA2     0.00   0.0  0
 0ZQ  CONST_46  HN1   N4    C7    CA3     0.00   0.0  0
 0ZQ  CONST_47  HN2   N4    C7    CA3   180.00   0.0  0
 0ZQ  Var_01    CD1   CG    CB    CA     98.04  30.0  2
 0ZQ  Var_02    CD11  CG1   CB1   CA1   101.23  30.0  2
 0ZQ  Var_03    CD12  CG3   CB3   CA3    97.13  30.0  2
 0ZQ  Var_04    CA    N     C     O1     12.07  30.0  2
 0ZQ  Var_05    C1    CT    O2    C      65.83  30.0  3
 0ZQ  Var_06    N     C     O2    CT    175.87  30.0  1
 0ZQ  Var_07    N1    CM    C4    CA    174.22  30.0  3
 0ZQ  Var_08    CA1   N1    CM    C4    179.40  30.0  3
 0ZQ  Var_09    CD    CG2   CB2   CA2   178.00  30.0  3
 0ZQ  Var_10    OE1   CD    CG2   CB2     0.76  30.0  3
 0ZQ  Var_11    H11   C1    CT    O2     53.46  30.0  3
 0ZQ  Var_12    H21   C2    CT    O2     60.95  30.0  3
 0ZQ  Var_13    H31   C3    CT    O2     69.72  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
 0ZQ  chir_01  CA   N   C4   CB   positiv
 0ZQ  chir_02  CA1  N1  C5   CB1  positiv
 0ZQ  chir_03  CA2  N2  CB2  C6   negativ
 0ZQ  chir_04  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
 0ZQ  plan-1  CB    0.020
 0ZQ  plan-1  CG    0.020
 0ZQ  plan-1  CD1   0.020
 0ZQ  plan-1  CD2   0.020
 0ZQ  plan-1  CE1   0.020
 0ZQ  plan-1  CE2   0.020
 0ZQ  plan-1  CZ    0.020
 0ZQ  plan-1  HD1   0.020
 0ZQ  plan-1  HD2   0.020
 0ZQ  plan-1  HE1   0.020
 0ZQ  plan-1  HE2   0.020
 0ZQ  plan-1  HZ    0.020
 0ZQ  plan-2  CG2   0.020
 0ZQ  plan-2  CD    0.020
 0ZQ  plan-2  OE1   0.020
 0ZQ  plan-2  OE2   0.020
 0ZQ  plan-3  O1    0.020
 0ZQ  plan-3  C     0.020
 0ZQ  plan-3  O2    0.020
 0ZQ  plan-3  N     0.020
 0ZQ  plan-4  CB1   0.020
 0ZQ  plan-4  CG1   0.020
 0ZQ  plan-4  CD11  0.020
 0ZQ  plan-4  CD21  0.020
 0ZQ  plan-4  CE11  0.020
 0ZQ  plan-4  CE21  0.020
 0ZQ  plan-4  CZ1   0.020
 0ZQ  plan-4  HD11  0.020
 0ZQ  plan-4  HD21  0.020
 0ZQ  plan-4  HE11  0.020
 0ZQ  plan-4  HE21  0.020
 0ZQ  plan-4  HZ1   0.020
 0ZQ  plan-5  CB3   0.020
 0ZQ  plan-5  CG3   0.020
 0ZQ  plan-5  CD12  0.020
 0ZQ  plan-5  CD22  0.020
 0ZQ  plan-5  CE12  0.020
 0ZQ  plan-5  CE22  0.020
 0ZQ  plan-5  CZ2   0.020
 0ZQ  plan-5  HD12  0.020
 0ZQ  plan-5  HD22  0.020
 0ZQ  plan-5  HE12  0.020
 0ZQ  plan-5  HE23  0.020
 0ZQ  plan-5  HZ2   0.020
 0ZQ  plan-6  CA1   0.020
 0ZQ  plan-6  C5    0.020
 0ZQ  plan-6  O     0.020
 0ZQ  plan-6  N2    0.020
 0ZQ  plan-6  CA2   0.020
 0ZQ  plan-6  H2    0.020
 0ZQ  plan-7  CA2   0.020
 0ZQ  plan-7  C6    0.020
 0ZQ  plan-7  O3    0.020
 0ZQ  plan-7  N3    0.020
 0ZQ  plan-7  CA3   0.020
 0ZQ  plan-7  H3    0.020
 0ZQ  plan-8  CA3   0.020
 0ZQ  plan-8  C7    0.020
 0ZQ  plan-8  O4    0.020
 0ZQ  plan-8  N4    0.020
 0ZQ  plan-8  HN1   0.020
 0ZQ  plan-8  HN2   0.020

