# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 01:55:47 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: di-tert-butyl {iminobis[(2S,3R)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(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
 0E8  0E8  'di-tert-butyl {iminobis[(2S,3R)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate'  peptide  84  39  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0E8
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
 0E8  O1    O  O     0  -0.514   5.9406   0.0959  -1.5309
 0E8  C     C  C     0   0.772   5.8782   0.7706  -0.5242
 0E8  O2    O  O2    0  -0.506   6.8122   1.6257  -0.1040
 0E8  CT    C  CT    0   0.192   8.0544   1.8363  -0.8212
 0E8  C1    C  CH3   0  -0.673   7.8000   2.3754  -2.2250
 0E8  C2    C  CH3   0  -0.660   8.7602   2.8986   0.0142
 0E8  C3    C  CH3   0  -0.662   8.8909   0.5627  -0.8434
 0E8  C4    C  CH1   0   0.001   2.4092   0.6105   0.3714
 0E8  O     O  OH1   0  -0.666   2.3344   1.3547   1.5730
 0E8  CA    C  CH1   0  -0.083   3.7344  -0.1515   0.2497
 0E8  N     N  NH1   0  -0.658   4.8267   0.7887   0.3234
 0E8  CB    C  CH2   0  -0.554   3.9037  -1.2723   1.2923
 0E8  CG    C  CR6   0   0.152   5.2211  -1.9762   1.1363
 0E8  CD1   C  CR16  0  -0.306   6.3440  -1.5551   1.8438
 0E8  CD2   C  CR16  0  -0.298   5.3599  -3.0298   0.2365
 0E8  CE1   C  CR16  0  -0.231   7.5765  -2.1655   1.6537
 0E8  CE2   C  CR16  0  -0.243   6.5884  -3.6462   0.0454
 0E8  CZ    C  CR16  0  -0.269   7.7033  -3.2128   0.7517
 0E8  C31   C  CH2   0  -0.287  -1.2087  -0.2586  -0.1224
 0E8  C5    C  CH1   0   0.005  -2.4150   0.6400  -0.3591
 0E8  O3    O  OH1   0  -0.664  -2.3338   1.3510  -1.5754
 0E8  CA1   C  CH1   0  -0.084  -3.7418  -0.1196  -0.2304
 0E8  N2    N  NH1   0  -0.659  -4.8347   0.8174  -0.3291
 0E8  CB1   C  CH2   0  -0.553  -3.8979  -1.2540  -1.2596
 0E8  CG1   C  CR6   0   0.153  -5.2122  -1.9639  -1.1072
 0E8  CD11  C  CR16  0  -0.307  -6.3327  -1.5537  -1.8248
 0E8  CD21  C  CR16  0  -0.300  -5.3512  -3.0124  -0.2015
 0E8  CE11  C  CR16  0  -0.230  -7.5632  -2.1693  -1.6383
 0E8  CE21  C  CR16  0  -0.244  -6.5775  -3.6341  -0.0142
 0E8  CZ1   C  CR16  0  -0.269  -7.6903  -3.2111  -0.7301
 0E8  O11   O  O     0  -0.514  -5.9713   0.1485   1.5207
 0E8  C6    C  C     0   0.771  -5.8969   0.8083   0.5051
 0E8  O21   O  O2    0  -0.507  -6.8274   1.6553   0.0600
 0E8  CT1   C  CT    0   0.192  -8.0796   1.8730   0.7572
 0E8  C11   C  CH3   0  -0.673  -7.8449   2.4344   2.1557
 0E8  C22   C  CH3   0  -0.660  -8.7776   2.9200  -0.1036
 0E8  C32   C  CH3   0  -0.662  -8.9127   0.5973   0.7878
 0E8  H11   H  HCH3  0   0.233   7.1281   3.2350  -2.1965
 0E8  H12   H  HCH3  0   0.232   8.7440   2.7120  -2.6554
 0E8  H13   H  HCH3  0   0.245   7.3789   1.6254  -2.8900
 0E8  H21   H  HCH3  0   0.236   8.9502   2.5441   1.0285
 0E8  H22   H  HCH3  0   0.229   9.7199   3.1449  -0.4393
 0E8  H23   H  HCH3  0   0.236   8.1726   3.8161   0.0729
 0E8  H31   H  HCH3  0   0.245   8.4256  -0.2303  -1.4237
 0E8  H32   H  HCH3  0   0.228   9.8642   0.7809  -1.2859
 0E8  H33   H  HCH3  0   0.232   9.0615   0.1912   0.1681
 0E8  HC    H  HCH1  0   0.243   2.4012   1.3558  -0.4300
 0E8  HO    H  HOH1  0   0.449   2.1899   0.7481   2.3077
 0E8  HA    H  HCH1  0   0.264   3.7563  -0.6015  -0.7446
 0E8  H     H  HNH1  0   0.387   4.8907   1.3590   1.1526
 0E8  HB2   H  HCH2  0   0.244   3.8296  -0.8562   2.3017
 0E8  HB3   H  HCH2  0   0.262   3.0846  -1.9863   1.1850
 0E8  HD1   H  HCR6  0   0.242   6.2543  -0.7395   2.5514
 0E8  HD2   H  HCR6  0   0.241   4.4968  -3.3724  -0.3230
 0E8  HE1   H  HCR6  0   0.247   8.4381  -1.8224   2.2127
 0E8  HE2   H  HCR6  0   0.249   6.6746  -4.4667  -0.6556
 0E8  HZ    H  HCR6  0   0.248   8.6627  -3.6921   0.6041
 0E8  HN1   H  HNH1  0   0.341  -0.0989   1.1446   0.8070
 0E8  H221  H  HCH2  0   0.234   1.3322  -0.8882  -0.7171
 0E8  H231  H  HCH2  0   0.201   1.1004  -0.9890   1.0206
 0E8  H321  H  HCH2  0   0.226  -1.0806  -0.9482  -0.9648
 0E8  H331  H  HCH2  0   0.208  -1.4053  -0.8936   0.7572
 0E8  HC1   H  HCH1  0   0.240  -2.4253   1.4053   0.4258
 0E8  HO1   H  HOH1  0   0.447  -2.0953   0.7380  -2.2785
 0E8  HA1   H  HCH1  0   0.263  -3.7730  -0.5541   0.7704
 0E8  H1    H  HNH1  0   0.386  -4.8925   1.3716  -1.1697
 0E8  HB21  H  HCH2  0   0.244  -3.8166  -0.8464  -2.2716
 0E8  HB31  H  HCH2  0   0.262  -3.0759  -1.9628  -1.1380
 0E8  HD11  H  HCR6  0   0.243  -6.2424  -0.7427  -2.5375
 0E8  HD21  H  HCR6  0   0.240  -4.4897  -3.3469   0.3657
 0E8  HE11  H  HCR6  0   0.247  -8.4231  -1.8345  -2.2049
 0E8  HE21  H  HCR6  0   0.250  -6.6639  -4.4504   0.6917
 0E8  HZ1   H  HCR6  0   0.249  -8.6481  -3.6945  -0.5851
 0E8  H111  H  HCH3  0   0.233  -7.1772   3.2972   2.1221
 0E8  H121  H  HCH3  0   0.232  -8.7956   2.7722   2.5699
 0E8  H131  H  HCH3  0   0.245  -7.4271   1.6966   2.8364
 0E8  H211  H  HCH3  0   0.236  -8.9541   2.5493  -1.1145
 0E8  H222  H  HCH3  0   0.229  -9.7438   3.1702   0.3341
 0E8  H232  H  HCH3  0   0.236  -8.1920   3.8384  -0.1693
 0E8  H311  H  HCH3  0   0.245  -8.4530  -0.1851   1.3867
 0E8  H322  H  HCH3  0   0.228  -9.8927   0.8191   1.2135
 0E8  H332  H  HCH3  0   0.232  -9.0684   0.2098  -0.2201
 0E8  C21   C  CH2   0  -0.285   1.1890  -0.2785   0.1808
 0E8  N1    N  NH1   0  -0.605  -0.0014   0.5278   0.0084

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
 0E8  O1    C     double    1.213  0.020  1.213
 0E8  C     O2    single    1.334  0.020  1.334
 0E8  O2    CT    single    1.450  0.020  1.450
 0E8  CT    C1    single    1.525  0.020  1.525
 0E8  CT    C2    single    1.525  0.020  1.525
 0E8  CT    C3    single    1.524  0.020  1.524
 0E8  C1    H11   single    0.970  0.020  1.090
 0E8  C1    H12   single    0.970  0.020  1.090
 0E8  C1    H13   single    0.970  0.020  1.090
 0E8  C2    H21   single    0.970  0.020  1.090
 0E8  C2    H22   single    0.970  0.020  1.090
 0E8  C2    H23   single    0.970  0.020  1.090
 0E8  C3    H31   single    0.970  0.020  1.090
 0E8  C3    H32   single    0.970  0.020  1.090
 0E8  C3    H33   single    0.970  0.020  1.090
 0E8  C4    O     single    1.415  0.020  1.415
 0E8  C4    CA    single    1.533  0.020  1.533
 0E8  C4    HC    single    0.970  0.020  1.090
 0E8  O     HO    single    0.850  0.020  0.980
 0E8  CA    N     single    1.458  0.019  1.458
 0E8  CA    CB    single    1.521  0.033  1.521
 0E8  CA    HA    single    0.970  0.020  0.970
 0E8  N     H     single    0.860  0.020  0.860
 0E8  CB    CG    single    1.502  0.020  1.502
 0E8  CB    HB2   single    0.970  0.020  1.090
 0E8  CB    HB3   single    0.970  0.020  1.090
 0E8  CG    CD1   aromatic  1.392  0.020  1.392
 0E8  CG    CD2   aromatic  1.392  0.020  1.392
 0E8  CD1   CE1   aromatic  1.388  0.020  1.388
 0E8  CD1   HD1   single    0.930  0.020  1.080
 0E8  CD2   CE2   aromatic  1.388  0.020  1.388
 0E8  CD2   HD2   single    0.930  0.020  1.080
 0E8  CE1   CZ    aromatic  1.388  0.020  1.388
 0E8  CE1   HE1   single    0.930  0.020  1.080
 0E8  CE2   CZ    aromatic  1.389  0.020  1.389
 0E8  CE2   HE2   single    0.930  0.020  1.080
 0E8  CZ    HZ    single    0.930  0.020  1.080
 0E8  N1    C21   single    1.448  0.020  1.448
 0E8  N1    C31   single    1.447  0.020  1.447
 0E8  N1    HN1   single    0.890  0.020  1.040
 0E8  C21   H221  single    0.970  0.020  1.090
 0E8  C21   H231  single    0.970  0.020  1.090
 0E8  C31   H321  single    0.970  0.020  1.090
 0E8  C31   H331  single    0.970  0.020  1.090
 0E8  C5    O3    single    1.411  0.020  1.411
 0E8  C5    CA1   single    1.534  0.020  1.534
 0E8  C5    HC1   single    0.970  0.020  1.090
 0E8  O3    HO1   single    0.850  0.020  0.980
 0E8  CA1   N2    single    1.443  0.020  1.443
 0E8  CA1   CB1   single    1.540  0.020  1.540
 0E8  CA1   HA1   single    0.970  0.020  1.090
 0E8  N2    H1    single    0.860  0.020  1.020
 0E8  CB1   CG1   single    1.502  0.020  1.502
 0E8  CB1   HB21  single    0.970  0.020  1.090
 0E8  CB1   HB31  single    0.970  0.020  1.090
 0E8  CG1   CD11  aromatic  1.392  0.020  1.392
 0E8  CG1   CD21  aromatic  1.392  0.020  1.392
 0E8  CD11  CE11  aromatic  1.388  0.020  1.388
 0E8  CD11  HD11  single    0.930  0.020  1.080
 0E8  CD21  CE21  aromatic  1.388  0.020  1.388
 0E8  CD21  HD21  single    0.930  0.020  1.080
 0E8  CE11  CZ1   aromatic  1.388  0.020  1.388
 0E8  CE11  HE11  single    0.930  0.020  1.080
 0E8  CE21  CZ1   aromatic  1.389  0.020  1.389
 0E8  CE21  HE21  single    0.930  0.020  1.080
 0E8  CZ1   HZ1   single    0.930  0.020  1.080
 0E8  O11   C6    double    1.213  0.020  1.213
 0E8  C6    O21   single    1.335  0.020  1.335
 0E8  O21   CT1   single    1.450  0.020  1.450
 0E8  CT1   C11   single    1.525  0.020  1.525
 0E8  CT1   C22   single    1.525  0.020  1.525
 0E8  CT1   C32   single    1.524  0.020  1.524
 0E8  C11   H111  single    0.970  0.020  1.090
 0E8  C11   H121  single    0.970  0.020  1.090
 0E8  C11   H131  single    0.970  0.020  1.090
 0E8  C22   H211  single    0.970  0.020  1.090
 0E8  C22   H222  single    0.970  0.020  1.090
 0E8  C22   H232  single    0.970  0.020  1.090
 0E8  C32   H311  single    0.970  0.020  1.090
 0E8  C32   H322  single    0.970  0.020  1.090
 0E8  C32   H332  single    0.970  0.020  1.090
 0E8  C     N     single    1.351  0.020  1.351
 0E8  C4    C21   single    1.522  0.020  1.522
 0E8  C31   C5    single    1.523  0.020  1.523
 0E8  N2    C6    single    1.351  0.020  1.351

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
 0E8  N     C     O2    109.80  3.000
 0E8  N     C     O1    124.62  3.000
 0E8  O2    C     O1    125.56  3.000
 0E8  CT    O2    C     122.49  3.000
 0E8  C3    CT    C2    109.64  3.000
 0E8  C3    CT    C1    111.94  3.000
 0E8  C2    CT    C1    109.59  3.000
 0E8  C3    CT    O2    110.86  3.000
 0E8  C2    CT    O2    103.11  3.000
 0E8  C1    CT    O2    111.33  3.000
 0E8  H13   C1    H12   107.86  3.000
 0E8  H13   C1    H11   108.71  3.000
 0E8  H12   C1    H11   107.46  3.000
 0E8  H13   C1    CT    112.57  3.000
 0E8  H12   C1    CT    109.14  3.000
 0E8  H11   C1    CT    110.92  3.000
 0E8  H23   C2    H22   107.85  3.000
 0E8  H23   C2    H21   108.48  3.000
 0E8  H22   C2    H21   107.87  3.000
 0E8  H23   C2    CT    111.47  3.000
 0E8  H22   C2    CT    109.70  3.000
 0E8  H21   C2    CT    111.33  3.000
 0E8  H33   C3    H32   107.73  3.000
 0E8  H33   C3    H31   108.26  3.000
 0E8  H32   C3    H31   108.13  3.000
 0E8  H33   C3    CT    110.91  3.000
 0E8  H32   C3    CT    109.17  3.000
 0E8  H31   C3    CT    112.49  3.000
 0E8  HC    C4    C21   107.47  3.000
 0E8  C21   C4    CA    113.12  3.000
 0E8  HC    C4    CA    106.66  3.000
 0E8  C21   C4    O     111.78  3.000
 0E8  HC    C4    O     105.26  3.000
 0E8  CA    C4    O     111.98  3.000
 0E8  HO    O     C4    108.92  3.000
 0E8  HA    CA    CB    109.00  3.000
 0E8  HA    CA    N     110.00  3.000
 0E8  CB    CA    N     110.40  1.500
 0E8  HA    CA    C4    107.12  3.000
 0E8  CB    CA    C4    113.76  3.000
 0E8  N     CA    C4    109.05  3.000
 0E8  H     N     CA    114.00  3.000
 0E8  H     N     C     118.30  3.000
 0E8  CA    N     C     111.00  2.800
 0E8  HB3   CB    HB2   106.77  3.000
 0E8  HB3   CB    CG    109.95  3.000
 0E8  HB2   CB    CG    109.47  3.000
 0E8  HB3   CB    CA    109.09  3.000
 0E8  HB2   CB    CA    109.90  3.000
 0E8  CG    CB    CA    111.55  3.000
 0E8  CD2   CG    CD1   118.48  3.000
 0E8  CD2   CG    CB    120.61  3.000
 0E8  CD1   CG    CB    120.86  3.000
 0E8  HD1   CD1   CE1   119.59  3.000
 0E8  HD1   CD1   CG    119.52  3.000
 0E8  CE1   CD1   CG    120.89  3.000
 0E8  HD2   CD2   CE2   119.56  3.000
 0E8  HD2   CD2   CG    119.55  3.000
 0E8  CE2   CD2   CG    120.89  3.000
 0E8  HE1   CE1   CZ    120.12  3.000
 0E8  HE1   CE1   CD1   119.76  3.000
 0E8  CZ    CE1   CD1   120.12  3.000
 0E8  HE2   CE2   CZ    120.12  3.000
 0E8  HE2   CE2   CD2   119.75  3.000
 0E8  CZ    CE2   CD2   120.13  3.000
 0E8  HZ    CZ    CE2   120.25  3.000
 0E8  HZ    CZ    CE1   120.25  3.000
 0E8  CE2   CZ    CE1   119.50  3.000
 0E8  H331  C31   H321  105.76  3.000
 0E8  H331  C31   C5    108.82  3.000
 0E8  H321  C31   C5    110.14  3.000
 0E8  C5    C31   N1    110.75  3.000
 0E8  H331  C31   N1    112.94  3.000
 0E8  H321  C31   N1    108.30  3.000
 0E8  HC1   C5    CA1   106.11  3.000
 0E8  HC1   C5    O3    105.42  3.000
 0E8  CA1   C5    O3    111.81  3.000
 0E8  HC1   C5    C31   107.94  3.000
 0E8  CA1   C5    C31   112.32  3.000
 0E8  O3    C5    C31   112.69  3.000
 0E8  HO1   O3    C5    108.84  3.000
 0E8  HA1   CA1   CB1   108.47  3.000
 0E8  HA1   CA1   N2    107.43  3.000
 0E8  CB1   CA1   N2    110.86  3.000
 0E8  HA1   CA1   C5    107.38  3.000
 0E8  CB1   CA1   C5    113.35  3.000
 0E8  N2    CA1   C5    109.13  3.000
 0E8  H1    N2    C6    118.26  3.000
 0E8  C6    N2    CA1   123.30  3.000
 0E8  H1    N2    CA1   117.21  3.000
 0E8  HB31  CB1   HB21  106.79  3.000
 0E8  HB31  CB1   CG1   109.92  3.000
 0E8  HB21  CB1   CG1   109.58  3.000
 0E8  HB31  CB1   CA1   109.11  3.000
 0E8  HB21  CB1   CA1   109.65  3.000
 0E8  CG1   CB1   CA1   111.67  3.000
 0E8  CD21  CG1   CD11  118.47  3.000
 0E8  CD21  CG1   CB1   120.62  3.000
 0E8  CD11  CG1   CB1   120.85  3.000
 0E8  HD11  CD11  CE11  119.61  3.000
 0E8  HD11  CD11  CG1   119.50  3.000
 0E8  CE11  CD11  CG1   120.89  3.000
 0E8  HD21  CD21  CE21  119.56  3.000
 0E8  HD21  CD21  CG1   119.55  3.000
 0E8  CE21  CD21  CG1   120.88  3.000
 0E8  HE11  CE11  CZ1   120.11  3.000
 0E8  HE11  CE11  CD11  119.77  3.000
 0E8  CZ1   CE11  CD11  120.12  3.000
 0E8  HE21  CE21  CZ1   120.11  3.000
 0E8  HE21  CE21  CD21  119.76  3.000
 0E8  CZ1   CE21  CD21  120.13  3.000
 0E8  HZ1   CZ1   CE21  120.25  3.000
 0E8  HZ1   CZ1   CE11  120.26  3.000
 0E8  CE21  CZ1   CE11  119.50  3.000
 0E8  O21   C6    O11   125.55  3.000
 0E8  O21   C6    N2    109.76  3.000
 0E8  O11   C6    N2    124.67  3.000
 0E8  CT1   O21   C6    122.49  3.000
 0E8  C32   CT1   C22   109.63  3.000
 0E8  C32   CT1   C11   111.95  3.000
 0E8  C22   CT1   C11   109.60  3.000
 0E8  C32   CT1   O21   110.86  3.000
 0E8  C22   CT1   O21   103.12  3.000
 0E8  C11   CT1   O21   111.31  3.000
 0E8  H131  C11   H121  107.90  3.000
 0E8  H131  C11   H111  108.70  3.000
 0E8  H121  C11   H111  107.47  3.000
 0E8  H131  C11   CT1   112.54  3.000
 0E8  H121  C11   CT1   109.16  3.000
 0E8  H111  C11   CT1   110.91  3.000
 0E8  H232  C22   H222  107.86  3.000
 0E8  H232  C22   H211  108.48  3.000
 0E8  H222  C22   H211  107.86  3.000
 0E8  H232  C22   CT1   111.48  3.000
 0E8  H222  C22   CT1   109.69  3.000
 0E8  H211  C22   CT1   111.34  3.000
 0E8  H332  C32   H322  107.72  3.000
 0E8  H332  C32   H311  108.28  3.000
 0E8  H322  C32   H311  108.13  3.000
 0E8  H332  C32   CT1   110.90  3.000
 0E8  H322  C32   CT1   109.19  3.000
 0E8  H311  C32   CT1   112.48  3.000
 0E8  H231  C21   H221  106.03  3.000
 0E8  H231  C21   N1    112.52  3.000
 0E8  H221  C21   N1    108.66  3.000
 0E8  H231  C21   C4    110.20  3.000
 0E8  H221  C21   C4    108.86  3.000
 0E8  N1    C21   C4    110.41  3.000
 0E8  HN1   N1    C31   108.77  3.000
 0E8  HN1   N1    C21   108.91  3.000
 0E8  C31   N1    C21   113.21  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
 0E8  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 0E8  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 0E8  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 0E8  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 0E8  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 0E8  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 0E8  CONST_07  CZ1   CE11  CD11  CG1      0.00   0.0  0
 0E8  CONST_08  CZ1   CE21  CD21  CG1      0.00   0.0  0
 0E8  CONST_09  CE21  CD21  CG1   CD11     0.00   0.0  0
 0E8  CONST_10  CE21  CZ1   CE11  CD11     0.00   0.0  0
 0E8  CONST_11  CE11  CD11  CG1   CD21     0.00   0.0  0
 0E8  CONST_12  CE11  CZ1   CE21  CD21     0.00   0.0  0
 0E8  CONST_13  CE1   CD1   CG    CB     180.00   0.0  0
 0E8  CONST_14  CE2   CD2   CG    CB     180.00   0.0  0
 0E8  CONST_15  CE11  CD11  CG1   CB1    180.00   0.0  0
 0E8  CONST_16  CE21  CD21  CG1   CB1    180.00   0.0  0
 0E8  CONST_17  HE1   CE1   CD1   CG     180.00   0.0  0
 0E8  CONST_18  HE2   CE2   CD2   CG     180.00   0.0  0
 0E8  CONST_19  HD2   CD2   CG    CD1    180.00   0.0  0
 0E8  CONST_20  HZ    CZ    CE1   CD1    180.00   0.0  0
 0E8  CONST_21  HD1   CD1   CG    CD2    180.00   0.0  0
 0E8  CONST_22  HE11  CE11  CD11  CG1    180.00   0.0  0
 0E8  CONST_23  HE21  CE21  CD21  CG1    180.00   0.0  0
 0E8  CONST_24  HD21  CD21  CG1   CD11   180.00   0.0  0
 0E8  CONST_25  HZ1   CZ1   CE11  CD11   180.00   0.0  0
 0E8  CONST_26  HD11  CD11  CG1   CD21   180.00   0.0  0
 0E8  Var_01    CD1   CG    CB    CA      91.73  30.0  2
 0E8  Var_02    CD11  CG1   CB1   CA1     91.41  30.0  2
 0E8  Var_03    CA    N     C     O1      10.20  30.0  2
 0E8  Var_04    C1    CT    O2    C       61.45  30.0  3
 0E8  Var_05    N     C     O2    CT    -179.29  30.0  1
 0E8  Var_06    C31   N1    C21   C4    -177.57  30.0  1
 0E8  Var_07    C5    C31   N1    C21   -177.61  30.0  3
 0E8  Var_08    O11   C6    N2    CA1     10.36  30.0  2
 0E8  Var_09    C11   CT1   O21   C6      61.52  30.0  3
 0E8  Var_10    H11   C1    CT    O2      50.29  30.0  3
 0E8  Var_11    H21   C2    CT    O2      60.97  30.0  3
 0E8  Var_12    H31   C3    CT    O2      66.46  30.0  3
 0E8  Var_13    H111  C11   CT1   O21     50.44  30.0  3
 0E8  Var_14    H211  C22   CT1   O21     61.01  30.0  3
 0E8  Var_15    H311  C32   CT1   O21     66.48  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
 0E8  chir_01  C4   O   CA   C21  negativ
 0E8  chir_02  CA   N   CB   C4   negativ
 0E8  chir_03  C5   O3  CA1  C31  negativ
 0E8  chir_04  CA1  N2  CB1  C5   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
 0E8  plan-1  CB    0.020
 0E8  plan-1  CG    0.020
 0E8  plan-1  CD1   0.020
 0E8  plan-1  CD2   0.020
 0E8  plan-1  CE1   0.020
 0E8  plan-1  CE2   0.020
 0E8  plan-1  CZ    0.020
 0E8  plan-1  HD1   0.020
 0E8  plan-1  HD2   0.020
 0E8  plan-1  HE1   0.020
 0E8  plan-1  HE2   0.020
 0E8  plan-1  HZ    0.020
 0E8  plan-2  CB1   0.020
 0E8  plan-2  CG1   0.020
 0E8  plan-2  CD11  0.020
 0E8  plan-2  CD21  0.020
 0E8  plan-2  CE11  0.020
 0E8  plan-2  CE21  0.020
 0E8  plan-2  CZ1   0.020
 0E8  plan-2  HD11  0.020
 0E8  plan-2  HD21  0.020
 0E8  plan-2  HE11  0.020
 0E8  plan-2  HE21  0.020
 0E8  plan-2  HZ1   0.020
 0E8  plan-3  O1    0.020
 0E8  plan-3  C     0.020
 0E8  plan-3  O2    0.020
 0E8  plan-3  N     0.020
 0E8  plan-4  N2    0.020
 0E8  plan-4  O11   0.020
 0E8  plan-4  C6    0.020
 0E8  plan-4  O21   0.020

