# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 10:55:40 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC
#
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
 2Z3  2Z3  N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide  peptide  95  46  .  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_2Z3
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
 2Z3  O1    O  O2    0  -0.481   8.0570  -2.1423   1.7952
 2Z3  C2    C  CH2   0  -0.193   8.3190  -0.8905   1.2020
 2Z3  C3    C  CH2   0  -0.304   7.2615  -0.5173   0.1835
 2Z3  N4    N  NT    0  -0.511   5.9393  -0.5546   0.7909
 2Z3  C5    C  CH2   0  -0.341   5.6718  -1.8012   1.4904
 2Z3  C6    C  CH2   0  -0.179   6.8098  -2.1220   2.4441
 2Z3  C     C  C     0   0.767   4.9577   0.1917   0.1873
 2Z3  O     O  O     0  -0.530   5.2228   1.0484  -0.6461
 2Z3  N     N  NH1   0  -0.687   3.6788  -0.0306   0.6013
 2Z3  CA    C  CH1   0  -0.210   2.5549   0.4846  -0.1252
 2Z3  C1    C  C     0   0.567   1.4364   0.8476   0.8415
 2Z3  O2    O  O     0  -0.471   1.2929   0.2625   1.9020
 2Z3  CB    C  CH2   0  -0.543   1.9890  -0.5520  -1.1271
 2Z3  CG    C  CR6   0   0.154   3.0508  -1.0487  -2.0620
 2Z3  CD1   C  CR16  0  -0.310   3.7465  -2.2226  -1.7892
 2Z3  CD2   C  CR16  0  -0.283   3.4011  -0.3116  -3.1895
 2Z3  CE1   C  CR16  0  -0.237   4.7778  -2.6473  -2.6173
 2Z3  CE2   C  CR16  0  -0.244   4.4245  -0.7347  -4.0241
 2Z3  CZ    C  CR16  0  -0.268   5.1202  -1.9029  -3.7373
 2Z3  N1    N  NH1   0  -0.625   0.6044   1.8004   0.3835
 2Z3  CA1   C  CH1   0  -0.230  -0.6812   2.1036   0.9683
 2Z3  C4    C  C     0   0.591  -1.7436   1.4015   0.1307
 2Z3  O3    O  O     0  -0.514  -1.8023   1.5879  -1.0850
 2Z3  CB1   C  CH2   0  -0.425  -0.9471   3.6063   1.0123
 2Z3  CG1   C  CH2   0  -0.411   0.0718   4.3660   1.8524
 2Z3  CD    C  CH2   0  -0.421  -0.3422   5.8123   2.0956
 2Z3  CE    C  CH3   0  -0.663   0.6966   6.5972   2.8838
 2Z3  N2    N  NH1   0  -0.615  -2.5742   0.5824   0.7766
 2Z3  CA2   C  CH1   0  -0.194  -3.4747  -0.3482   0.1101
 2Z3  CB2   C  CH2   0  -0.494  -3.6590  -1.5823   0.9993
 2Z3  CG2   C  CH1   0  -0.218  -2.5486  -2.6326   0.8825
 2Z3  CD11  C  CH2   0  -0.417  -2.8786  -3.8162   1.7946
 2Z3  CD21  C  CH2   0  -0.427  -1.1459  -2.1066   1.1872
 2Z3  CE11  C  CH2   0  -0.434  -1.8259  -4.9167   1.7216
 2Z3  CE21  C  CH2   0  -0.433  -0.0920  -3.2077   1.1287
 2Z3  CZ1   C  CH2   0  -0.426  -0.4383  -4.3747   2.0448
 2Z3  CH    C  CT    0   0.420  -4.7844   0.4026  -0.2576
 2Z3  OH1   O  OH1   0  -0.656  -5.4029   0.9352   0.8741
 2Z3  OH2   O  OH1   0  -0.688  -4.5261   1.4700  -1.0958
 2Z3  CM    C  CT    0   0.659  -5.8113  -0.4680  -1.0350
 2Z3  F1    F  F     0  -0.331  -5.1581  -1.3046  -1.8699
 2Z3  F2    F  F     0  -0.345  -6.5429  -1.2520  -0.1898
 2Z3  C7    C  C     0   0.453  -6.7919   0.3742  -1.8800
 2Z3  O4    O  O     0  -0.470  -6.7645   0.3153  -3.0946
 2Z3  N3    N  NH1   0  -0.619  -7.6538   1.1059  -1.1763
 2Z3  C8    C  CH3   0  -0.518  -8.6207   1.9652  -1.8218
 2Z3  H21   H  HCH2  0   0.207   8.3817  -0.1069   1.9706
 2Z3  H22   H  HCH2  0   0.244   9.2904  -0.9559   0.7102
 2Z3  H31   H  HCH2  0   0.263   7.4705   0.4829  -0.1873
 2Z3  H32   H  HCH2  0   0.228   7.3058  -1.2059  -0.6705
 2Z3  H51   H  HCH2  0   0.256   4.7737  -1.7355   2.1026
 2Z3  H52   H  HCH2  0   0.240   5.5329  -2.6233   0.7766
 2Z3  H61   H  HCH2  0   0.247   6.6453  -3.1079   2.8804
 2Z3  H62   H  HCH2  0   0.209   6.8121  -1.3858   3.2604
 2Z3  H     H  HNH1  0   0.388   3.4737  -0.7365   1.2875
 2Z3  HA    H  HCH1  0   0.293   2.8790   1.3696  -0.6741
 2Z3  HB2   H  HCH2  0   0.267   1.5641  -1.3887  -0.5650
 2Z3  HB3   H  HCH2  0   0.263   1.1692  -0.0951  -1.6872
 2Z3  HD1   H  HCR6  0   0.239   3.4784  -2.8153  -0.9219
 2Z3  HD2   H  HCR6  0   0.243   2.8698   0.6058  -3.4167
 2Z3  HE1   H  HCR6  0   0.252   5.3079  -3.5632  -2.3891
 2Z3  HE2   H  HCR6  0   0.252   4.6824  -0.1519  -4.8993
 2Z3  HZ    H  HCR6  0   0.252   5.9202  -2.2342  -4.3870
 2Z3  H1    H  HNH1  0   0.408   0.8066   2.2186  -0.5124
 2Z3  HA1   H  HCH1  0   0.286  -0.6815   1.7161   1.9879
 2Z3  HB21  H  HCH2  0   0.239  -0.9715   4.0055  -0.0055
 2Z3  HB31  H  HCH2  0   0.246  -1.9492   3.7553   1.4258
 2Z3  HG2   H  HCH2  0   0.217   0.2035   3.8618   2.8157
 2Z3  HG3   H  HCH2  0   0.223   1.0484   4.3439   1.3611
 2Z3  HD21  H  HCH2  0   0.215  -0.5256   6.3061   1.1365
 2Z3  HD3   H  HCH2  0   0.215  -1.2967   5.8255   2.6305
 2Z3  HE11  H  HCH3  0   0.218   1.6401   6.6634   2.3390
 2Z3  HE21  H  HCH3  0   0.228   0.3596   7.6146   3.0848
 2Z3  HE3   H  HCH3  0   0.217   0.9052   6.1223   3.8442
 2Z3  H2    H  HNH1  0   0.414  -2.4889   0.5087   1.7785
 2Z3  HA2   H  HCH1  0   0.286  -2.9930  -0.6577  -0.8223
 2Z3  HB22  H  HCH2  0   0.241  -3.7590  -1.2675   2.0453
 2Z3  HB32  H  HCH2  0   0.269  -4.5939  -2.0837   0.7559
 2Z3  HG    H  HCH1  0   0.220  -2.5525  -2.9977  -0.1537
 2Z3  HD12  H  HCH2  0   0.209  -2.9548  -3.4551   2.8274
 2Z3  HD13  H  HCH2  0   0.227  -3.8625  -4.2185   1.5354
 2Z3  HD23  H  HCH2  0   0.229  -0.8697  -1.3213   0.4820
 2Z3  HD22  H  HCH2  0   0.207  -1.1371  -1.6497   2.1838
 2Z3  HE12  H  HCH2  0   0.227  -2.0882  -5.7295   2.4031
 2Z3  HE13  H  HCH2  0   0.209  -1.8197  -5.3457   0.7134
 2Z3  HE23  H  HCH2  0   0.208  -0.0076  -3.5731   0.0988
 2Z3  HE22  H  HCH2  0   0.222   0.8837  -2.7903   1.3925
 2Z3  HZ2   H  HCH2  0   0.208  -0.4124  -4.0381   3.0870
 2Z3  HZ3   H  HCH2  0   0.227   0.3114  -5.1644   1.9537
 2Z3  HH1   H  HOH1  0   0.468  -5.5717   0.2491   1.5312
 2Z3  HH2   H  HOH1  0   0.473  -3.5786   1.5157  -1.3311
 2Z3  HN1   H  HNH1  0   0.409  -7.5733   1.1512  -0.1735
 2Z3  H11   H  HCH3  0   0.243  -8.1367   2.7138  -2.4496
 2Z3  H23   H  HCH3  0   0.245  -9.3115   1.3920  -2.4392
 2Z3  H3    H  HCH3  0   0.256  -9.1902   2.4766  -1.0521

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
 2Z3  O1    C2    single    1.410  0.020  1.410
 2Z3  O1    C6    single    1.406  0.020  1.406
 2Z3  C2    C3    single    1.515  0.020  1.515
 2Z3  C2    H21   single    0.970  0.020  1.090
 2Z3  C2    H22   single    0.970  0.020  1.090
 2Z3  C3    N4    single    1.456  0.020  1.456
 2Z3  C3    H31   single    0.970  0.020  1.090
 2Z3  C3    H32   single    0.970  0.020  1.090
 2Z3  N4    C5    single    1.454  0.020  1.454
 2Z3  N4    C     single    1.373  0.020  1.373
 2Z3  C5    C6    single    1.519  0.020  1.519
 2Z3  C5    H51   single    0.970  0.020  1.090
 2Z3  C5    H52   single    0.970  0.020  1.090
 2Z3  C6    H61   single    0.970  0.020  1.090
 2Z3  C6    H62   single    0.970  0.020  1.090
 2Z3  C     O     double    1.231  0.020  1.231
 2Z3  N     CA    single    1.458  0.019  1.458
 2Z3  N     H     single    0.860  0.020  0.860
 2Z3  CA    C1    single    1.522  0.020  1.522
 2Z3  CA    CB    single    1.521  0.033  1.521
 2Z3  CA    HA    single    0.970  0.020  0.970
 2Z3  C1    O2    double    1.220  0.020  1.220
 2Z3  CB    CG    single    1.499  0.020  1.499
 2Z3  CB    HB2   single    0.970  0.020  1.090
 2Z3  CB    HB3   single    0.970  0.020  1.090
 2Z3  CG    CD1   aromatic  1.392  0.020  1.392
 2Z3  CG    CD2   aromatic  1.392  0.020  1.392
 2Z3  CD1   CE1   aromatic  1.389  0.020  1.389
 2Z3  CD1   HD1   single    0.930  0.020  1.080
 2Z3  CD2   CE2   aromatic  1.387  0.020  1.387
 2Z3  CD2   HD2   single    0.930  0.020  1.080
 2Z3  CE1   CZ    aromatic  1.388  0.020  1.388
 2Z3  CE1   HE1   single    0.930  0.020  1.080
 2Z3  CE2   CZ    aromatic  1.390  0.020  1.390
 2Z3  CE2   HE2   single    0.930  0.020  1.080
 2Z3  CZ    HZ    single    0.930  0.020  1.080
 2Z3  N1    CA1   single    1.445  0.020  1.445
 2Z3  N1    H1    single    0.860  0.020  1.020
 2Z3  CA1   C4    single    1.524  0.020  1.524
 2Z3  CA1   CB1   single    1.527  0.020  1.527
 2Z3  CA1   HA1   single    0.970  0.020  1.090
 2Z3  C4    O3    double    1.231  0.020  1.231
 2Z3  CB1   CG1   single    1.523  0.020  1.523
 2Z3  CB1   HB21  single    0.970  0.020  1.090
 2Z3  CB1   HB31  single    0.970  0.020  1.090
 2Z3  CG1   CD    single    1.524  0.020  1.524
 2Z3  CG1   HG2   single    0.970  0.020  1.090
 2Z3  CG1   HG3   single    0.970  0.020  1.090
 2Z3  CD    CE    single    1.522  0.020  1.522
 2Z3  CD    HD21  single    0.970  0.020  1.090
 2Z3  CD    HD3   single    0.970  0.020  1.090
 2Z3  CE    HE11  single    0.970  0.020  1.090
 2Z3  CE    HE21  single    0.970  0.020  1.090
 2Z3  CE    HE3   single    0.970  0.020  1.090
 2Z3  N2    CA2   single    1.456  0.020  1.456
 2Z3  N2    H2    single    0.860  0.020  1.020
 2Z3  CA2   CB2   single    1.532  0.020  1.532
 2Z3  CA2   CH    single    1.554  0.020  1.554
 2Z3  CA2   HA2   single    0.970  0.020  1.090
 2Z3  CB2   CG2   single    1.533  0.020  1.533
 2Z3  CB2   HB22  single    0.970  0.020  1.090
 2Z3  CB2   HB32  single    0.970  0.020  1.090
 2Z3  CG2   CD11  single    1.530  0.020  1.530
 2Z3  CG2   CD21  single    1.529  0.020  1.529
 2Z3  CG2   HG    single    0.970  0.020  1.090
 2Z3  CD11  CE11  single    1.525  0.020  1.525
 2Z3  CD11  HD12  single    0.970  0.020  1.090
 2Z3  CD11  HD13  single    0.970  0.020  1.090
 2Z3  CD21  CE21  single    1.525  0.020  1.525
 2Z3  CD21  HD23  single    0.970  0.020  1.090
 2Z3  CD21  HD22  single    0.970  0.020  1.090
 2Z3  CE11  CZ1   single    1.524  0.020  1.524
 2Z3  CE11  HE12  single    0.970  0.020  1.090
 2Z3  CE11  HE13  single    0.970  0.020  1.090
 2Z3  CE21  CZ1   single    1.523  0.020  1.523
 2Z3  CE21  HE23  single    0.970  0.020  1.090
 2Z3  CE21  HE22  single    0.970  0.020  1.090
 2Z3  CZ1   HZ2   single    0.970  0.020  1.090
 2Z3  CZ1   HZ3   single    0.970  0.020  1.090
 2Z3  CH    OH1   single    1.395  0.020  1.395
 2Z3  CH    OH2   single    1.382  0.020  1.382
 2Z3  CH    CM    single    1.555  0.020  1.555
 2Z3  OH1   HH1   single    0.850  0.020  0.980
 2Z3  OH2   HH2   single    0.850  0.020  0.980
 2Z3  CM    F1    single    1.350  0.020  1.350
 2Z3  CM    F2    single    1.365  0.020  1.365
 2Z3  CM    C7    single    1.544  0.020  1.544
 2Z3  C7    O4    double    1.216  0.020  1.216
 2Z3  N3    C8    single    1.446  0.020  1.446
 2Z3  N3    HN1   single    0.860  0.020  1.020
 2Z3  C8    H11   single    0.970  0.020  1.090
 2Z3  C8    H23   single    0.970  0.020  1.090
 2Z3  C8    H3    single    0.970  0.020  1.090
 2Z3  C     N     single    1.363  0.020  1.363
 2Z3  C1    N1    single    1.345  0.020  1.345
 2Z3  C4    N2    single    1.333  0.020  1.333
 2Z3  C7    N3    single    1.332  0.020  1.332

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
 2Z3  C6    O1    C2    110.26  3.000
 2Z3  H22   C2    H21   107.89  3.000
 2Z3  H22   C2    C3    109.47  3.000
 2Z3  H21   C2    C3    109.53  3.000
 2Z3  H22   C2    O1    107.57  3.000
 2Z3  H21   C2    O1    110.45  3.000
 2Z3  C3    C2    O1    111.83  3.000
 2Z3  H32   C3    H31   107.70  3.000
 2Z3  H32   C3    N4    110.20  3.000
 2Z3  H31   C3    N4    109.91  3.000
 2Z3  H32   C3    C2    109.89  3.000
 2Z3  H31   C3    C2    108.77  3.000
 2Z3  N4    C3    C2    110.32  3.000
 2Z3  C     N4    C5    123.09  3.000
 2Z3  C     N4    C3    116.87  3.000
 2Z3  C5    N4    C3    112.94  3.000
 2Z3  H52   C5    H51   107.84  3.000
 2Z3  H52   C5    C6    110.17  3.000
 2Z3  H51   C5    C6    106.12  3.000
 2Z3  H52   C5    N4    110.65  3.000
 2Z3  H51   C5    N4    111.74  3.000
 2Z3  C6    C5    N4    110.20  3.000
 2Z3  H62   C6    H61   107.98  3.000
 2Z3  H62   C6    C5    109.05  3.000
 2Z3  H61   C6    C5    109.22  3.000
 2Z3  H62   C6    O1    110.51  3.000
 2Z3  H61   C6    O1    107.78  3.000
 2Z3  C5    C6    O1    112.20  3.000
 2Z3  N     C     O     121.62  3.000
 2Z3  N     C     N4    116.67  3.000
 2Z3  O     C     N4    121.66  3.000
 2Z3  H     N     CA    114.00  3.000
 2Z3  H     N     C     120.89  3.000
 2Z3  CA    N     C     111.00  2.800
 2Z3  HA    CA    CB    109.00  3.000
 2Z3  HA    CA    C1    110.15  3.000
 2Z3  CB    CA    C1    107.58  3.000
 2Z3  HA    CA    N     110.00  3.000
 2Z3  CB    CA    N     110.40  1.500
 2Z3  C1    CA    N     109.87  3.000
 2Z3  N1    C1    O2    124.26  3.000
 2Z3  N1    C1    CA    114.02  3.000
 2Z3  O2    C1    CA    121.62  3.000
 2Z3  HB3   CB    HB2   106.96  3.000
 2Z3  HB3   CB    CG    110.50  3.000
 2Z3  HB2   CB    CG    110.01  3.000
 2Z3  HB3   CB    CA    109.01  3.000
 2Z3  HB2   CB    CA    108.75  3.000
 2Z3  CG    CB    CA    111.49  3.000
 2Z3  CD2   CG    CD1   118.67  3.000
 2Z3  CD2   CG    CB    120.52  3.000
 2Z3  CD1   CG    CB    120.75  3.000
 2Z3  HD1   CD1   CE1   119.56  3.000
 2Z3  HD1   CD1   CG    119.63  3.000
 2Z3  CE1   CD1   CG    120.81  3.000
 2Z3  HD2   CD2   CE2   119.58  3.000
 2Z3  HD2   CD2   CG    119.64  3.000
 2Z3  CE2   CD2   CG    120.78  3.000
 2Z3  HE1   CE1   CZ    120.21  3.000
 2Z3  HE1   CE1   CD1   119.77  3.000
 2Z3  CZ    CE1   CD1   120.02  3.000
 2Z3  HE2   CE2   CZ    120.01  3.000
 2Z3  HE2   CE2   CD2   119.87  3.000
 2Z3  CZ    CE2   CD2   120.12  3.000
 2Z3  HZ    CZ    CE2   120.23  3.000
 2Z3  HZ    CZ    CE1   120.17  3.000
 2Z3  CE2   CZ    CE1   119.60  3.000
 2Z3  H1    N1    CA1   116.79  3.000
 2Z3  H1    N1    C1    118.16  3.000
 2Z3  CA1   N1    C1    124.14  3.000
 2Z3  HA1   CA1   CB1   108.83  3.000
 2Z3  HA1   CA1   C4    110.48  3.000
 2Z3  CB1   CA1   C4    110.36  3.000
 2Z3  HA1   CA1   N1    107.70  3.000
 2Z3  CB1   CA1   N1    111.92  3.000
 2Z3  C4    CA1   N1    107.53  3.000
 2Z3  N2    C4    O3    122.79  3.000
 2Z3  N2    C4    CA1   116.80  3.000
 2Z3  O3    C4    CA1   120.40  3.000
 2Z3  HB31  CB1   HB21  106.35  3.000
 2Z3  HB31  CB1   CG1   109.64  3.000
 2Z3  HB21  CB1   CG1   110.25  3.000
 2Z3  HB31  CB1   CA1   107.72  3.000
 2Z3  HB21  CB1   CA1   109.66  3.000
 2Z3  CG1   CB1   CA1   112.97  3.000
 2Z3  HG3   CG1   HG2   106.17  3.000
 2Z3  HG3   CG1   CD    109.48  3.000
 2Z3  HG2   CG1   CD    109.22  3.000
 2Z3  HG3   CG1   CB1   109.85  3.000
 2Z3  HG2   CG1   CB1   109.63  3.000
 2Z3  CD    CG1   CB1   112.31  3.000
 2Z3  HD3   CD    HD21  106.07  3.000
 2Z3  HD3   CD    CE    109.64  3.000
 2Z3  HD21  CD    CE    109.61  3.000
 2Z3  HD3   CD    CG1   109.05  3.000
 2Z3  HD21  CD    CG1   109.51  3.000
 2Z3  CE    CD    CG1   112.75  3.000
 2Z3  HE3   CE    HE21  107.63  3.000
 2Z3  HE3   CE    HE11  107.48  3.000
 2Z3  HE21  CE    HE11  107.62  3.000
 2Z3  HE3   CE    CD    111.20  3.000
 2Z3  HE21  CE    CD    111.44  3.000
 2Z3  HE11  CE    CD    111.27  3.000
 2Z3  H2    N2    CA2   117.41  3.000
 2Z3  H2    N2    C4    118.27  3.000
 2Z3  CA2   N2    C4    123.78  3.000
 2Z3  HA2   CA2   CH    107.83  3.000
 2Z3  HA2   CA2   CB2   108.64  3.000
 2Z3  CH    CA2   CB2   115.16  3.000
 2Z3  HA2   CA2   N2    107.37  3.000
 2Z3  CH    CA2   N2    108.71  3.000
 2Z3  CB2   CA2   N2    108.87  3.000
 2Z3  HB32  CB2   HB22  105.49  3.000
 2Z3  HB32  CB2   CG2   106.83  3.000
 2Z3  HB22  CB2   CG2   109.60  3.000
 2Z3  HB32  CB2   CA2   110.15  3.000
 2Z3  HB22  CB2   CA2   109.47  3.000
 2Z3  CG2   CB2   CA2   114.87  3.000
 2Z3  HG    CG2   CD21  107.79  3.000
 2Z3  HG    CG2   CD11  107.72  3.000
 2Z3  CD21  CG2   CD11  110.19  3.000
 2Z3  HG    CG2   CB2   107.28  3.000
 2Z3  CD21  CG2   CB2   114.44  3.000
 2Z3  CD11  CG2   CB2   109.17  3.000
 2Z3  HD13  CD11  HD12  106.36  3.000
 2Z3  HD13  CD11  CE11  110.13  3.000
 2Z3  HD12  CD11  CE11  109.31  3.000
 2Z3  HD13  CD11  CG2   109.70  3.000
 2Z3  HD12  CD11  CG2   108.76  3.000
 2Z3  CE11  CD11  CG2   112.38  3.000
 2Z3  HD22  CD21  HD23  106.59  3.000
 2Z3  HD22  CD21  CE21  109.28  3.000
 2Z3  HD23  CD21  CE21  108.66  3.000
 2Z3  HD22  CD21  CG2   109.39  3.000
 2Z3  HD23  CD21  CG2   110.55  3.000
 2Z3  CE21  CD21  CG2   112.21  3.000
 2Z3  HE13  CE11  HE12  106.50  3.000
 2Z3  HE13  CE11  CZ1   109.21  3.000
 2Z3  HE12  CE11  CZ1   110.54  3.000
 2Z3  HE13  CE11  CD11  109.30  3.000
 2Z3  HE12  CE11  CD11  109.96  3.000
 2Z3  CZ1   CE11  CD11  111.21  3.000
 2Z3  HE22  CE21  HE23  106.57  3.000
 2Z3  HE22  CE21  CZ1   110.49  3.000
 2Z3  HE23  CE21  CZ1   109.10  3.000
 2Z3  HE22  CE21  CD21  109.37  3.000
 2Z3  HE23  CE21  CD21  109.27  3.000
 2Z3  CZ1   CE21  CD21  111.89  3.000
 2Z3  HZ3   CZ1   HZ2   106.57  3.000
 2Z3  HZ3   CZ1   CE21  110.34  3.000
 2Z3  HZ2   CZ1   CE21  109.35  3.000
 2Z3  HZ3   CZ1   CE11  110.48  3.000
 2Z3  HZ2   CZ1   CE11  109.41  3.000
 2Z3  CE21  CZ1   CE11  110.60  3.000
 2Z3  CM    CH    OH2   104.64  3.000
 2Z3  CM    CH    OH1   109.06  3.000
 2Z3  OH2   CH    OH1   106.26  3.000
 2Z3  CM    CH    CA2   113.86  3.000
 2Z3  OH2   CH    CA2   111.06  3.000
 2Z3  OH1   CH    CA2   111.48  3.000
 2Z3  HH1   OH1   CH    111.01  3.000
 2Z3  HH2   OH2   CH    111.30  3.000
 2Z3  C7    CM    F2    108.16  3.000
 2Z3  C7    CM    F1    107.86  3.000
 2Z3  F2    CM    F1    106.63  3.000
 2Z3  C7    CM    CH    112.81  3.000
 2Z3  F2    CM    CH    111.47  3.000
 2Z3  F1    CM    CH    109.67  3.000
 2Z3  N3    C7    O4    124.67  3.000
 2Z3  N3    C7    CM    114.93  3.000
 2Z3  O4    C7    CM    120.37  3.000
 2Z3  HN1   N3    C8    118.12  3.000
 2Z3  HN1   N3    C7    119.95  3.000
 2Z3  C8    N3    C7    121.57  3.000
 2Z3  H3    C8    H23   108.49  3.000
 2Z3  H3    C8    H11   108.53  3.000
 2Z3  H23   C8    H11   108.44  3.000
 2Z3  H3    C8    N3    108.32  3.000
 2Z3  H23   C8    N3    111.37  3.000
 2Z3  H11   C8    N3    111.61  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
 2Z3  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 2Z3  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 2Z3  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 2Z3  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 2Z3  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 2Z3  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 2Z3  CONST_07  CE1   CD1   CG    CB     180.00   0.0  0
 2Z3  CONST_08  CE2   CD2   CG    CB     180.00   0.0  0
 2Z3  CONST_09  HE1   CE1   CD1   CG     180.00   0.0  0
 2Z3  CONST_10  HE2   CE2   CD2   CG     180.00   0.0  0
 2Z3  CONST_11  HD2   CD2   CG    CD1    180.00   0.0  0
 2Z3  CONST_12  HZ    CZ    CE1   CD1    180.00   0.0  0
 2Z3  CONST_13  HD1   CD1   CG    CD2    180.00   0.0  0
 2Z3  CONST_14  O     C     N4    C3       0.00   0.0  0
 2Z3  CONST_16  N     C     N4    C3     180.00   0.0  0
 2Z3  CONST_18  CA    N     C     N4     180.00   0.0  0
 2Z3  CONST_19  H     N     C     N4       0.00   0.0  0
 2Z3  CONST_21  CA1   N1    C1    CA     180.00   0.0  0
 2Z3  CONST_22  CA1   N1    C1    O2       0.00   0.0  0
 2Z3  CONST_23  CA2   N2    C4    CA1    180.00   0.0  0
 2Z3  CONST_24  CA2   N2    C4    O3       0.00   0.0  0
 2Z3  CONST_25  C8    N3    C7    CM     180.00   0.0  0
 2Z3  CONST_26  C8    N3    C7    O4       0.00   0.0  0
 2Z3  CONST_27  H1    N1    C1    CA       0.00   0.0  0
 2Z3  CONST_28  H2    N2    C4    CA1      0.00   0.0  0
 2Z3  CONST_29  HN1   N3    C7    CM       0.00   0.0  0
 2Z3  Var_01    N4    C3    C2    O1      55.24  30.0  1
 2Z3  Var_02    N4    C5    C6    O1     -54.61  30.0  1
 2Z3  Var_03    C5    C6    O1    C2      59.31  30.0  1
 2Z3  Var_04    C5    N4    C3    C2     -51.17  30.0  1
 2Z3  Var_05    C6    C5    N4    C3      50.68  30.0  1
 2Z3  Var_06    CZ1   CE11  CD11  CG2     55.95  30.0  1
 2Z3  Var_07    CZ1   CE21  CD21  CG2    -54.97  30.0  1
 2Z3  Var_08    CE21  CZ1   CE11  CD11   -55.49  30.0  1
 2Z3  Var_09    CE11  CZ1   CE21  CD21    55.23  30.0  1
 2Z3  Var_10    CD1   CG    CB    CA      94.87  30.0  2
 2Z3  Var_11    CD    CG1   CB1   CA1   -169.65  30.0  3
 2Z3  Var_12    CE    CD    CG1   CB1   -177.56  30.0  3
 2Z3  Var_13    F1    CM    CH    CA2    -35.98  30.0  3
 2Z3  Var_14    O4    C7    CM    CH     113.38  30.0  3
 2Z3  Var_15    HE11  CE    CD    CG1     62.47  30.0  3
 2Z3  Var_16    H11   C8    N3    C7     -59.07  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
 2Z3  chir_01  CA   N    C1    CB    positiv
 2Z3  chir_02  CA1  N1   CB1   C4    negativ
 2Z3  chir_03  CA2  N2   CB2   CH    negativ
 2Z3  chir_04  CG2  CB2  CD11  CD21  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
 2Z3  plan-1  CB   0.020
 2Z3  plan-1  CG   0.020
 2Z3  plan-1  CD1  0.020
 2Z3  plan-1  CD2  0.020
 2Z3  plan-1  CE1  0.020
 2Z3  plan-1  CE2  0.020
 2Z3  plan-1  CZ   0.020
 2Z3  plan-1  HD1  0.020
 2Z3  plan-1  HD2  0.020
 2Z3  plan-1  HE1  0.020
 2Z3  plan-1  HE2  0.020
 2Z3  plan-1  HZ   0.020
 2Z3  plan-2  C3   0.020
 2Z3  plan-2  N4   0.020
 2Z3  plan-2  C5   0.020
 2Z3  plan-2  C    0.020
 2Z3  plan-2  O    0.020
 2Z3  plan-2  N    0.020
 2Z3  plan-2  CA   0.020
 2Z3  plan-2  H    0.020
 2Z3  plan-3  CA   0.020
 2Z3  plan-3  C1   0.020
 2Z3  plan-3  O2   0.020
 2Z3  plan-3  N1   0.020
 2Z3  plan-3  CA1  0.020
 2Z3  plan-3  H1   0.020
 2Z3  plan-4  CA1  0.020
 2Z3  plan-4  C4   0.020
 2Z3  plan-4  O3   0.020
 2Z3  plan-4  N2   0.020
 2Z3  plan-4  CA2  0.020
 2Z3  plan-4  H2   0.020
 2Z3  plan-5  CM   0.020
 2Z3  plan-5  C7   0.020
 2Z3  plan-5  O4   0.020
 2Z3  plan-5  N3   0.020
 2Z3  plan-5  C8   0.020
 2Z3  plan-5  HN1  0.020

