# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 00:48:50 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: N-(ethoxycarbonyl)-L-leucyl-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(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
 0ZL  0ZL  N-(ethoxycarbonyl)-L-leucyl-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide  peptide  93  38  .  2019-03-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0ZL
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
 0ZL  C3    C  CH3   0  -0.688  24.9291   8.2309   0.7505
 0ZL  C4    C  CH2   0  -0.171  25.9331   7.6353  -0.2073
 0ZL  O2    O  O2    0  -0.479  27.1781   8.3148  -0.0104
 0ZL  C1    C  C     0   0.753  28.2280   7.8944  -0.7161
 0ZL  O1    O  O     0  -0.512  28.1947   6.9946  -1.5301
 0ZL  N     N  NH1   0  -0.658  29.3333   8.6147  -0.4274
 0ZL  CA    C  CH1   0  -0.203  30.6194   8.2008  -0.9220
 0ZL  C     C  C     0   0.554  31.0208   6.8486  -0.3251
 0ZL  O     O  O     0  -0.476  30.6844   6.5243   0.8006
 0ZL  CB    C  CH2   0  -0.453  31.6800   9.2427  -0.5574
 0ZL  CG    C  CH1   0  -0.230  31.4686  10.6226  -1.1847
 0ZL  CD1   C  CH3   0  -0.661  32.5289  11.5881  -0.6655
 0ZL  CD2   C  CH3   0  -0.662  31.4948  10.5675  -2.7086
 0ZL  N1    N  NH1   0  -0.634  31.7959   6.0938  -1.1255
 0ZL  CA1   C  CH1   0  -0.210  32.3546   4.8153  -0.7392
 0ZL  C2    C  C     0   0.578  33.8754   4.9326  -0.7952
 0ZL  O3    O  O     0  -0.508  34.4535   5.0309  -1.8762
 0ZL  CB1   C  CH2   0  -0.393  31.8531   3.6961  -1.6505
 0ZL  CG1   C  CH1   0  -0.269  32.4684   2.3197  -1.3892
 0ZL  CD11  C  CH3   0  -0.662  32.2555   1.8453   0.0451
 0ZL  CD21  C  CH3   0  -0.646  31.9036   1.3073  -2.3801
 0ZL  C11   C  CH1   0  -0.156  35.9278   5.1297   0.5630
 0ZL  N2    N  NH1   0  -0.614  34.4989   4.9371   0.3846
 0ZL  C21   C  CH1   0   0.063  36.6351   3.8139   0.8916
 0ZL  O21   O  OH1   0  -0.673  36.1317   3.3585   2.1281
 0ZL  C31   C  CH1   0   0.010  36.4447   2.7497  -0.2093
 0ZL  O31   O  OH1   0  -0.689  36.7955   3.2540  -1.4806
 0ZL  C41   C  CH2   0  -0.433  37.3063   1.5216   0.0565
 0ZL  C5    C  CH1   0  -0.229  37.1518   0.3787  -0.9507
 0ZL  C6    C  CH3   0  -0.671  35.7340  -0.1837  -0.9706
 0ZL  C7    C  CH3   0  -0.650  38.1543  -0.7265  -0.6301
 0ZL  C7'   C  CH2   0  -0.417  36.1667   6.2210   1.6061
 0ZL  C1'   C  CH1   0  -0.226  35.6808   7.6007   1.1609
 0ZL  C2'   C  CH2   0  -0.422  36.5077   8.1651   0.0044
 0ZL  C6'   C  CH2   0  -0.413  35.6846   8.5862   2.3283
 0ZL  C3'   C  CH2   0  -0.440  36.0227   9.5464  -0.4210
 0ZL  C5'   C  CH2   0  -0.438  35.1857   9.9649   1.9086
 0ZL  C4'   C  CH2   0  -0.431  36.0037  10.5221   0.7494
 0ZL  H31   H  HCH3  0   0.234  25.2355   8.0958   1.7878
 0ZL  H32   H  HCH3  0   0.235  24.7802   9.2950   0.5675
 0ZL  H33   H  HCH3  0   0.237  23.9693   7.7324   0.6187
 0ZL  H41   H  HCH2  0   0.230  26.0568   6.5669  -0.0192
 0ZL  H42   H  HCH2  0   0.229  25.6010   7.7572  -1.2407
 0ZL  H     H  HNH1  0   0.400  29.3073   9.2260   0.3747
 0ZL  HA    H  HCH1  0   0.274  30.5701   8.1075  -2.0100
 0ZL  HBC1  H  HCH2  0   0.246  31.7198   9.3376   0.5333
 0ZL  HBC2  H  HCH2  0   0.255  32.6584   8.8600  -0.8657
 0ZL  HG    H  HCH1  0   0.224  30.4905  11.0045  -0.8731
 0ZL  HD11  H  HCH3  0   0.224  33.5288  11.2737  -0.9729
 0ZL  HD12  H  HCH3  0   0.230  32.3653  12.5952  -1.0518
 0ZL  HD13  H  HCH3  0   0.226  32.5223  11.6439   0.4247
 0ZL  HD21  H  HCH3  0   0.231  31.4144  11.5692  -3.1331
 0ZL  HD22  H  HCH3  0   0.216  32.4298  10.1276  -3.0646
 0ZL  HD23  H  HCH3  0   0.231  30.6730   9.9788  -3.1179
 0ZL  H1    H  HNH1  0   0.404  31.9842   6.4143  -2.0638
 0ZL  HA1   H  HCH1  0   0.279  32.0295   4.6334   0.2847
 0ZL  HB2   H  HCH2  0   0.237  30.7667   3.6350  -1.5327
 0ZL  HB3   H  HCH2  0   0.232  32.0377   3.9802  -2.6906
 0ZL  HG1   H  HCH1  0   0.228  33.5473   2.3841  -1.5713
 0ZL  HD14  H  HCH3  0   0.225  32.7606   2.4790   0.7758
 0ZL  HD15  H  HCH3  0   0.221  31.1927   1.8275   0.2978
 0ZL  HD16  H  HCH3  0   0.231  32.6439   0.8342   0.1794
 0ZL  HD24  H  HCH3  0   0.216  30.8289   1.1748  -2.2354
 0ZL  HD25  H  HCH3  0   0.225  32.0636   1.6279  -3.4109
 0ZL  HD26  H  HCH3  0   0.227  32.3781   0.3323  -2.2572
 0ZL  H11   H  HCH1  0   0.264  36.3295   5.4803  -0.3866
 0ZL  HN2   H  HNH1  0   0.405  33.9428   4.8290   1.2197
 0ZL  H2    H  HCH1  0   0.208  37.7092   4.0460   0.9600
 0ZL  HO2   H  HOH1  0   0.455  36.7392   2.7131   2.4996
 0ZL  H3    H  HCH1  0   0.209  35.3886   2.4452  -0.1856
 0ZL  HO3   H  HOH1  0   0.449  36.0990   3.8569  -1.7782
 0ZL  H411  H  HCH2  0   0.222  38.3572   1.8333   0.0865
 0ZL  H421  H  HCH2  0   0.213  37.0735   1.1254   1.0508
 0ZL  H5    H  HCH1  0   0.218  37.3833   0.7630  -1.9486
 0ZL  H61   H  HCH3  0   0.211  35.4459  -0.5479   0.0191
 0ZL  H62   H  HCH3  0   0.237  34.9961   0.5594  -1.2760
 0ZL  H63   H  HCH3  0   0.226  35.6558  -1.0216  -1.6654
 0ZL  H71   H  HCH3  0   0.224  38.0951  -1.5390  -1.3564
 0ZL  H72   H  HCH3  0   0.222  39.1791  -0.3506  -0.6359
 0ZL  H73   H  HCH3  0   0.211  37.9632  -1.1518   0.3582
 0ZL  H7'1  H  HCH2  0   0.234  35.6730   5.9450   2.5428
 0ZL  H7'2  H  HCH2  0   0.227  37.2387   6.2675   1.8244
 0ZL  H1'   H  HCH1  0   0.212  34.6409   7.5067   0.8188
 0ZL  H2'1  H  HCH2  0   0.205  37.5566   8.2270   0.3196
 0ZL  H2'2  H  HCH2  0   0.228  36.4833   7.4935  -0.8580
 0ZL  H6'1  H  HCH2  0   0.222  35.0685   8.1966   3.1442
 0ZL  H6'2  H  HCH2  0   0.204  36.7046   8.6714   2.7227
 0ZL  H3'1  H  HCH2  0   0.224  36.6500   9.9315  -1.2288
 0ZL  H3'2  H  HCH2  0   0.217  35.0105   9.4575  -0.8314
 0ZL  H5'1  H  HCH2  0   0.213  34.1359   9.8886   1.6024
 0ZL  H5'2  H  HCH2  0   0.223  35.2127  10.6504   2.7592
 0ZL  H4'1  H  HCH2  0   0.209  37.0301  10.7072   1.0851
 0ZL  H4'2  H  HCH2  0   0.224  35.6023  11.4878   0.4312

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
 0ZL  C3    C4    single  1.510  0.020  1.510
 0ZL  C3    H31   single  0.970  0.020  1.090
 0ZL  C3    H32   single  0.970  0.020  1.090
 0ZL  C3    H33   single  0.970  0.020  1.090
 0ZL  C4    O2    single  1.432  0.020  1.432
 0ZL  C4    H41   single  0.970  0.020  1.090
 0ZL  C4    H42   single  0.970  0.020  1.090
 0ZL  O2    C1    single  1.333  0.020  1.333
 0ZL  C1    O1    double  1.214  0.020  1.214
 0ZL  C1    N     single  1.350  0.020  1.350
 0ZL  N     CA    single  1.458  0.019  1.458
 0ZL  N     H     single  0.860  0.020  0.860
 0ZL  CA    C     single  1.525  0.021  1.525
 0ZL  CA    CB    single  1.521  0.033  1.521
 0ZL  CA    HA    single  0.970  0.020  0.970
 0ZL  C     O     double  1.231  0.020  1.231
 0ZL  CB    CG    single  1.531  0.020  1.531
 0ZL  CB    HBC1  single  0.970  0.020  1.090
 0ZL  CB    HBC2  single  0.970  0.020  1.090
 0ZL  CG    CD1   single  1.525  0.020  1.525
 0ZL  CG    CD2   single  1.525  0.020  1.525
 0ZL  CG    HG    single  0.970  0.020  1.090
 0ZL  CD1   HD11  single  0.970  0.020  1.090
 0ZL  CD1   HD12  single  0.970  0.020  1.090
 0ZL  CD1   HD13  single  0.970  0.020  1.090
 0ZL  CD2   HD21  single  0.970  0.020  1.090
 0ZL  CD2   HD22  single  0.970  0.020  1.090
 0ZL  CD2   HD23  single  0.970  0.020  1.090
 0ZL  N1    CA1   single  1.448  0.020  1.448
 0ZL  N1    H1    single  0.860  0.020  1.020
 0ZL  CA1   C2    single  1.526  0.020  1.526
 0ZL  CA1   CB1   single  1.528  0.020  1.528
 0ZL  CA1   HA1   single  0.970  0.020  1.090
 0ZL  C2    O3    double  1.230  0.020  1.230
 0ZL  CB1   CG1   single  1.530  0.020  1.530
 0ZL  CB1   HB2   single  0.970  0.020  1.090
 0ZL  CB1   HB3   single  0.970  0.020  1.090
 0ZL  CG1   CD11  single  1.526  0.020  1.526
 0ZL  CG1   CD21  single  1.525  0.020  1.525
 0ZL  CG1   HG1   single  0.970  0.020  1.090
 0ZL  CD11  HD14  single  0.970  0.020  1.090
 0ZL  CD11  HD15  single  0.970  0.020  1.090
 0ZL  CD11  HD16  single  0.970  0.020  1.090
 0ZL  CD21  HD24  single  0.970  0.020  1.090
 0ZL  CD21  HD25  single  0.970  0.020  1.090
 0ZL  CD21  HD26  single  0.970  0.020  1.090
 0ZL  C11   N2    single  1.453  0.020  1.453
 0ZL  C11   C21   single  1.530  0.020  1.530
 0ZL  C11   C7'   single  1.528  0.020  1.528
 0ZL  C11   H11   single  0.970  0.020  1.090
 0ZL  N2    HN2   single  0.860  0.020  1.020
 0ZL  C21   O21   single  1.411  0.020  1.411
 0ZL  C21   C31   single  1.543  0.020  1.543
 0ZL  C21   H2    single  0.970  0.020  1.090
 0ZL  O21   HO2   single  0.850  0.020  0.980
 0ZL  C31   O31   single  1.412  0.020  1.412
 0ZL  C31   C41   single  1.524  0.020  1.524
 0ZL  C31   H3    single  0.970  0.020  1.090
 0ZL  O31   HO3   single  0.850  0.020  0.980
 0ZL  C41   C5    single  1.531  0.020  1.531
 0ZL  C41   H411  single  0.970  0.020  1.090
 0ZL  C41   H421  single  0.970  0.020  1.090
 0ZL  C5    C6    single  1.525  0.020  1.525
 0ZL  C5    C7    single  1.526  0.020  1.526
 0ZL  C5    H5    single  0.970  0.020  1.090
 0ZL  C6    H61   single  0.970  0.020  1.090
 0ZL  C6    H62   single  0.970  0.020  1.090
 0ZL  C6    H63   single  0.970  0.020  1.090
 0ZL  C7    H71   single  0.970  0.020  1.090
 0ZL  C7    H72   single  0.970  0.020  1.090
 0ZL  C7    H73   single  0.970  0.020  1.090
 0ZL  C7'   C1'   single  1.529  0.020  1.529
 0ZL  C7'   H7'1  single  0.970  0.020  1.090
 0ZL  C7'   H7'2  single  0.970  0.020  1.090
 0ZL  C1'   C2'   single  1.530  0.020  1.530
 0ZL  C1'   C6'   single  1.528  0.020  1.528
 0ZL  C1'   H1'   single  0.970  0.020  1.090
 0ZL  C2'   C3'   single  1.525  0.020  1.525
 0ZL  C2'   H2'1  single  0.970  0.020  1.090
 0ZL  C2'   H2'2  single  0.970  0.020  1.090
 0ZL  C6'   C5'   single  1.525  0.020  1.525
 0ZL  C6'   H6'1  single  0.970  0.020  1.090
 0ZL  C6'   H6'2  single  0.970  0.020  1.090
 0ZL  C3'   C4'   single  1.524  0.020  1.524
 0ZL  C3'   H3'1  single  0.970  0.020  1.090
 0ZL  C3'   H3'2  single  0.970  0.020  1.090
 0ZL  C5'   C4'   single  1.524  0.020  1.524
 0ZL  C5'   H5'1  single  0.970  0.020  1.090
 0ZL  C5'   H5'2  single  0.970  0.020  1.090
 0ZL  C4'   H4'1  single  0.970  0.020  1.090
 0ZL  C4'   H4'2  single  0.970  0.020  1.090
 0ZL  C     N1    single  1.346  0.020  1.346
 0ZL  C2    N2    single  1.334  0.020  1.334

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
 0ZL  H33   C3    H32   107.82  3.000
 0ZL  H33   C3    H31   107.82  3.000
 0ZL  H32   C3    H31   108.61  3.000
 0ZL  H33   C3    C4    109.18  3.000
 0ZL  H32   C3    C4    111.68  3.000
 0ZL  H31   C3    C4    111.59  3.000
 0ZL  H42   C4    H41   107.85  3.000
 0ZL  H42   C4    O2    109.97  3.000
 0ZL  H41   C4    O2    110.01  3.000
 0ZL  H42   C4    C3    110.73  3.000
 0ZL  H41   C4    C3    110.61  3.000
 0ZL  O2    C4    C3    107.68  3.000
 0ZL  C1    O2    C4    117.54  3.000
 0ZL  N     C1    O1    124.14  3.000
 0ZL  N     C1    O2    111.30  3.000
 0ZL  O1    C1    O2    124.55  3.000
 0ZL  H     N     CA    114.00  3.000
 0ZL  H     N     C1    118.17  3.000
 0ZL  CA    N     C1    120.31  3.000
 0ZL  HA    CA    CB    109.00  3.000
 0ZL  HA    CA    C     110.00  3.000
 0ZL  CB    CA    C     110.50  1.500
 0ZL  HA    CA    N     110.00  3.000
 0ZL  CB    CA    N     110.40  1.500
 0ZL  C     CA    N     111.00  2.800
 0ZL  N1    C     O     123.99  3.000
 0ZL  N1    C     CA    114.48  3.000
 0ZL  O     C     CA    120.80  1.700
 0ZL  HBC2  CB    HBC1  106.15  3.000
 0ZL  HBC2  CB    CG    108.86  3.000
 0ZL  HBC1  CB    CG    109.57  3.000
 0ZL  HBC2  CB    CA    108.31  3.000
 0ZL  HBC1  CB    CA    108.74  3.000
 0ZL  CG    CB    CA    114.86  3.000
 0ZL  HG    CG    CD2   108.20  3.000
 0ZL  HG    CG    CD1   107.65  3.000
 0ZL  CD2   CG    CD1   110.55  3.000
 0ZL  HG    CG    CB    108.73  3.000
 0ZL  CD2   CG    CB    112.00  3.000
 0ZL  CD1   CG    CB    109.59  3.000
 0ZL  HD13  CD1   HD12  107.80  3.000
 0ZL  HD13  CD1   HD11  107.54  3.000
 0ZL  HD12  CD1   HD11  107.66  3.000
 0ZL  HD13  CD1   CG    111.60  3.000
 0ZL  HD12  CD1   CG    111.07  3.000
 0ZL  HD11  CD1   CG    111.00  3.000
 0ZL  HD23  CD2   HD22  107.76  3.000
 0ZL  HD23  CD2   HD21  107.10  3.000
 0ZL  HD22  CD2   HD21  107.81  3.000
 0ZL  HD23  CD2   CG    112.43  3.000
 0ZL  HD22  CD2   CG    110.78  3.000
 0ZL  HD21  CD2   CG    110.76  3.000
 0ZL  H1    N1    CA1   117.16  3.000
 0ZL  H1    N1    C     118.83  3.000
 0ZL  CA1   N1    C     123.98  3.000
 0ZL  HA1   CA1   CB1   109.89  3.000
 0ZL  HA1   CA1   C2    110.16  3.000
 0ZL  CB1   CA1   C2    111.19  3.000
 0ZL  HA1   CA1   N1    106.44  3.000
 0ZL  CB1   CA1   N1    111.17  3.000
 0ZL  C2    CA1   N1    107.87  3.000
 0ZL  N2    C2    O3    123.87  3.000
 0ZL  N2    C2    CA1   115.68  3.000
 0ZL  O3    C2    CA1   120.45  3.000
 0ZL  HB3   CB1   HB2   106.53  3.000
 0ZL  HB3   CB1   CG1   109.15  3.000
 0ZL  HB2   CB1   CG1   109.30  3.000
 0ZL  HB3   CB1   CA1   108.75  3.000
 0ZL  HB2   CB1   CA1   107.61  3.000
 0ZL  CG1   CB1   CA1   115.15  3.000
 0ZL  HG1   CG1   CD21  107.20  3.000
 0ZL  HG1   CG1   CD11  108.17  3.000
 0ZL  CD21  CG1   CD11  110.66  3.000
 0ZL  HG1   CG1   CB1   108.34  3.000
 0ZL  CD21  CG1   CB1   109.71  3.000
 0ZL  CD11  CG1   CB1   112.59  3.000
 0ZL  HD16  CD11  HD15  107.61  3.000
 0ZL  HD16  CD11  HD14  106.91  3.000
 0ZL  HD15  CD11  HD14  107.75  3.000
 0ZL  HD16  CD11  CG1   110.74  3.000
 0ZL  HD15  CD11  CG1   110.99  3.000
 0ZL  HD14  CD11  CG1   112.61  3.000
 0ZL  HD26  CD21  HD25  107.76  3.000
 0ZL  HD26  CD21  HD24  107.73  3.000
 0ZL  HD25  CD21  HD24  107.75  3.000
 0ZL  HD26  CD21  CG1   111.03  3.000
 0ZL  HD25  CD21  CG1   111.37  3.000
 0ZL  HD24  CD21  CG1   111.03  3.000
 0ZL  H11   C11   C7'   107.92  3.000
 0ZL  H11   C11   C21   107.08  3.000
 0ZL  C7'   C11   C21   113.28  3.000
 0ZL  H11   C11   N2    107.36  3.000
 0ZL  C7'   C11   N2    109.40  3.000
 0ZL  C21   C11   N2    111.54  3.000
 0ZL  HN2   N2    C11   117.04  3.000
 0ZL  HN2   N2    C2    118.28  3.000
 0ZL  C11   N2    C2    124.65  3.000
 0ZL  H2    C21   C31   108.06  3.000
 0ZL  H2    C21   O21   111.21  3.000
 0ZL  C31   C21   O21   111.02  3.000
 0ZL  H2    C21   C11   106.45  3.000
 0ZL  C31   C21   C11   112.52  3.000
 0ZL  O21   C21   C11   107.52  3.000
 0ZL  HO2   O21   C21   109.27  3.000
 0ZL  H3    C31   C41   108.43  3.000
 0ZL  H3    C31   O31   110.92  3.000
 0ZL  C41   C31   O31   107.73  3.000
 0ZL  H3    C31   C21   107.11  3.000
 0ZL  C41   C31   C21   111.20  3.000
 0ZL  O31   C31   C21   111.43  3.000
 0ZL  HO3   O31   C31   108.70  3.000
 0ZL  H421  C41   H411  106.36  3.000
 0ZL  H421  C41   C5    107.80  3.000
 0ZL  H411  C41   C5    109.08  3.000
 0ZL  H421  C41   C31   109.25  3.000
 0ZL  H411  C41   C31   108.51  3.000
 0ZL  C5    C41   C31   115.46  3.000
 0ZL  H5    C5    C7    107.88  3.000
 0ZL  H5    C5    C6    108.32  3.000
 0ZL  C7    C5    C6    110.26  3.000
 0ZL  H5    C5    C41   108.45  3.000
 0ZL  C7    C5    C41   109.64  3.000
 0ZL  C6    C5    C41   112.18  3.000
 0ZL  H63   C6    H62   107.24  3.000
 0ZL  H63   C6    H61   107.56  3.000
 0ZL  H62   C6    H61   107.59  3.000
 0ZL  H63   C6    C5    110.97  3.000
 0ZL  H62   C6    C5    112.41  3.000
 0ZL  H61   C6    C5    110.85  3.000
 0ZL  H73   C7    H72   107.64  3.000
 0ZL  H73   C7    H71   107.61  3.000
 0ZL  H72   C7    H71   107.68  3.000
 0ZL  H73   C7    C5    110.92  3.000
 0ZL  H72   C7    C5    111.48  3.000
 0ZL  H71   C7    C5    111.32  3.000
 0ZL  H7'2  C7'   H7'1  106.37  3.000
 0ZL  H7'2  C7'   C1'   109.32  3.000
 0ZL  H7'1  C7'   C1'   109.48  3.000
 0ZL  H7'2  C7'   C11   108.63  3.000
 0ZL  H7'1  C7'   C11   109.48  3.000
 0ZL  C1'   C7'   C11   113.32  3.000
 0ZL  H1'   C1'   C6'   107.18  3.000
 0ZL  H1'   C1'   C2'   107.93  3.000
 0ZL  C6'   C1'   C2'   109.78  3.000
 0ZL  H1'   C1'   C7'   108.32  3.000
 0ZL  C6'   C1'   C7'   111.02  3.000
 0ZL  C2'   C1'   C7'   112.41  3.000
 0ZL  H2'2  C2'   H2'1  106.42  3.000
 0ZL  H2'2  C2'   C3'   109.22  3.000
 0ZL  H2'1  C2'   C3'   109.46  3.000
 0ZL  H2'2  C2'   C1'   110.96  3.000
 0ZL  H2'1  C2'   C1'   108.69  3.000
 0ZL  C3'   C2'   C1'   111.92  3.000
 0ZL  H6'2  C6'   H6'1  106.45  3.000
 0ZL  H6'2  C6'   C5'   109.45  3.000
 0ZL  H6'1  C6'   C5'   110.05  3.000
 0ZL  H6'2  C6'   C1'   109.10  3.000
 0ZL  H6'1  C6'   C1'   109.80  3.000
 0ZL  C5'   C6'   C1'   111.84  3.000
 0ZL  H3'2  C3'   H3'1  106.38  3.000
 0ZL  H3'2  C3'   C4'   109.15  3.000
 0ZL  H3'1  C3'   C4'   110.44  3.000
 0ZL  H3'2  C3'   C2'   108.96  3.000
 0ZL  H3'1  C3'   C2'   110.05  3.000
 0ZL  C4'   C3'   C2'   111.70  3.000
 0ZL  H5'2  C5'   H5'1  106.54  3.000
 0ZL  H5'2  C5'   C4'   110.45  3.000
 0ZL  H5'1  C5'   C4'   109.08  3.000
 0ZL  H5'2  C5'   C6'   110.17  3.000
 0ZL  H5'1  C5'   C6'   109.10  3.000
 0ZL  C4'   C5'   C6'   111.36  3.000
 0ZL  H4'2  C4'   H4'1  106.50  3.000
 0ZL  H4'2  C4'   C5'   110.32  3.000
 0ZL  H4'1  C4'   C5'   109.36  3.000
 0ZL  H4'2  C4'   C3'   110.28  3.000
 0ZL  H4'1  C4'   C3'   109.38  3.000
 0ZL  C5'   C4'   C3'   110.90  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
 0ZL  CONST_01  CA1   N1    C    CA    180.00   0.0  0
 0ZL  CONST_02  CA1   N1    C    O       0.00   0.0  0
 0ZL  CONST_03  C11   N2    C2   CA1   180.00   0.0  0
 0ZL  CONST_04  C11   N2    C2   O3      0.00   0.0  0
 0ZL  CONST_05  H1    N1    C    CA      0.00   0.0  0
 0ZL  CONST_06  HN2   N2    C2   CA1     0.00   0.0  0
 0ZL  Var_01    C4'   C3'   C2'  C1'    55.42  30.0  1
 0ZL  Var_02    C4'   C5'   C6'  C1'   -56.31  30.0  1
 0ZL  Var_03    C5'   C4'   C3'  C2'   -54.45  30.0  1
 0ZL  Var_04    C3'   C4'   C5'  C6'    54.80  30.0  1
 0ZL  Var_05    O1    C1    O2   C4      1.47  30.0  3
 0ZL  Var_06    CA    N     C1   O2    170.55  30.0  2
 0ZL  Var_07    CD1   CG    CB   CA    175.95  30.0  3
 0ZL  Var_08    CD11  CG1   CB1  CA1    57.38  30.0  3
 0ZL  Var_09    C6    C5    C41  C31   -61.97  30.0  3
 0ZL  Var_10    H31   C3    C4   O2    -61.10  30.0  3
 0ZL  Var_11    H41   C4    O2   C1     56.09  30.0  1
 0ZL  Var_12    HD11  CD1   CG   CB     63.63  30.0  3
 0ZL  Var_13    HD21  CD2   CG   CB   -175.93  30.0  3
 0ZL  Var_14    HD14  CD11  CG1  CB1   -64.31  30.0  3
 0ZL  Var_15    HD24  CD21  CG1  CB1   -64.02  30.0  3
 0ZL  Var_16    H61   C6    C5   C41   -58.30  30.0  3
 0ZL  Var_17    H71   C7    C5   C41  -177.74  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
 0ZL  chir_01  CA   N    C    CB   positiv
 0ZL  chir_02  CA1  N1   CB1  C2   negativ
 0ZL  chir_03  C11  N2   C21  C7'  positiv
 0ZL  chir_04  C21  O21  C11  C31  positiv
 0ZL  chir_05  C31  O31  C21  C41  positiv
 0ZL  chir_06  C1'  C6'  C2'  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
 0ZL  plan-1  CA   0.020
 0ZL  plan-1  C    0.020
 0ZL  plan-1  O    0.020
 0ZL  plan-1  N1   0.020
 0ZL  plan-1  CA1  0.020
 0ZL  plan-1  H1   0.020
 0ZL  plan-2  CA1  0.020
 0ZL  plan-2  C2   0.020
 0ZL  plan-2  O3   0.020
 0ZL  plan-2  C11  0.020
 0ZL  plan-2  N2   0.020
 0ZL  plan-2  HN2  0.020
 0ZL  plan-3  O2   0.020
 0ZL  plan-3  C1   0.020
 0ZL  plan-3  O1   0.020
 0ZL  plan-3  N    0.020

