# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 12:18:03 2020
#   Inital geometry file: a 255 line input string
#   Ligand name: benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)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
 0E9  0E9  'benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)'  peptide  106  54  .  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_0E9
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
 0E9  C1    C  C     0   0.770   -6.5274  -0.2560   1.0708
 0E9  O1    O  O     0  -0.514   -6.4392   0.4836   2.0284
 0E9  O2    O  O2    0  -0.480   -7.4362  -0.1157   0.0996
 0E9  C2    C  CH2   0  -0.247   -8.3412   0.9881   0.2128
 0E9  C3    C  CR6   0   0.079   -9.1813   0.9893  -1.0276
 0E9  C4    C  CR16  0  -0.290  -10.3703   0.2680  -1.0796
 0E9  C5    C  CR16  0  -0.242  -11.1325   0.2479  -2.2397
 0E9  C6    C  CR16  0  -0.261  -10.7098   0.9494  -3.3616
 0E9  C7    C  CR16  0  -0.243   -9.5247   1.6727  -3.3181
 0E9  C8    C  CR16  0  -0.288   -8.7656   1.6892  -2.1564
 0E9  N     N  NH1   0  -0.655   -5.7525  -1.3348   0.8383
 0E9  CA    C  CH1   0  -0.195   -4.5791  -1.6381   1.6220
 0E9  C     C  C     0   0.572   -3.3570  -1.3511   0.7522
 0E9  O     O  O     0  -0.493   -3.2109  -1.9149  -0.3235
 0E9  CB    C  CH1   0  -0.240   -4.5668  -3.0865   2.1281
 0E9  CG1   C  CH3   0  -0.673   -3.3008  -3.3466   2.9406
 0E9  CG2   C  CH3   0  -0.653   -5.8091  -3.3711   2.9634
 0E9  C11   C  CH2   0  -0.575   -1.3478   1.5905   0.6006
 0E9  C21   C  CH1   0  -0.139   -1.3442   0.0569   0.5520
 0E9  N2    N  NH1   0  -0.621   -2.5101  -0.4392   1.2439
 0E9  C31   C  CH1   0   0.074   -0.0780  -0.5759   1.1463
 0E9  O3    O  OH1   0  -0.653   -0.1352  -1.9824   1.0801
 0E9  C41   C  CH1   0  -0.110    1.2228  -0.0413   0.5282
 0E9  N4    N  NH1   0  -0.630    2.3463  -0.7051   1.1471
 0E9  C51   C  CH2   0  -0.561    1.2940  -0.1955  -0.9999
 0E9  C1A   C  CR6   0   0.178   -2.5773   2.1545  -0.0551
 0E9  C2A   C  CR16  0  -0.308   -3.7061   2.4919   0.6852
 0E9  C3A   C  CR16  0  -0.232   -4.8500   2.9685   0.0581
 0E9  C4A   C  CR16  0  -0.280   -4.8801   3.1130  -1.3218
 0E9  C5A   C  CR16  0  -0.238   -3.7606   2.7752  -2.0722
 0E9  C6A   C  CR16  0  -0.305   -2.6204   2.3006  -1.4403
 0E9  C1B   C  CR6   0   0.161    2.6074   0.2983  -1.5366
 0E9  C2B   C  CR16  0  -0.306    3.6542  -0.5846  -1.7855
 0E9  C3B   C  CR16  0  -0.238    4.8879  -0.1202  -2.2206
 0E9  C4B   C  CR16  0  -0.269    5.0944   1.2383  -2.4111
 0E9  C5B   C  CR16  0  -0.242    4.0549   2.1281  -2.1721
 0E9  C6B   C  CR16  0  -0.295    2.8233   1.6590  -1.7382
 0E9  N1    N  NH1   0  -0.651    5.7436  -0.4893   1.5357
 0E9  CA1   C  CH1   0  -0.194    4.5334  -0.9635   2.1636
 0E9  C9    C  C     0   0.579    3.3920  -0.0660   1.6898
 0E9  O4    O  O     0  -0.487    3.4637   1.1468   1.8212
 0E9  CB1   C  CH1   0  -0.234    4.6351  -0.9538   3.6967
 0E9  CG11  C  CH3   0  -0.668    3.3244  -1.4159   4.3276
 0E9  CG21  C  CH3   0  -0.657    5.7925  -1.8284   4.1635
 0E9  O11   O  O     0  -0.518    6.2539  -2.3823   0.3757
 0E9  O21   O  O2    0  -0.480    7.4347  -0.4805   0.1219
 0E9  C22   C  CH2   0  -0.251    8.3167  -1.1296  -0.7987
 0E9  C32   C  CR6   0   0.082    9.1154  -0.0559  -1.4727
 0E9  C42   C  CR16  0  -0.282   10.1486   0.5868  -0.7944
 0E9  C52   C  CR16  0  -0.242   10.8718   1.5988  -1.4083
 0E9  C61   C  CR16  0  -0.262   10.5698   1.9789  -2.7109
 0E9  C71   C  CR16  0  -0.241    9.5444   1.3412  -3.3952
 0E9  C81   C  CR16  0  -0.303    8.8212   0.3296  -2.7760
 0E9  H21   H  HCH2  0   0.250   -8.9615   0.8781   1.1049
 0E9  H22   H  HCH2  0   0.245   -7.7844   1.9232   0.3015
 0E9  H41   H  HCR6  0   0.255  -10.7066  -0.2788  -0.2065
 0E9  H51   H  HCR6  0   0.259  -12.0570  -0.3142  -2.2678
 0E9  H61   H  HCR6  0   0.259  -11.3046   0.9348  -4.2656
 0E9  H71   H  HCR6  0   0.258   -9.1936   2.2271  -4.1867
 0E9  H81   H  HCR6  0   0.251   -7.8445   2.2597  -2.1249
 0E9  H     H  HNH1  0   0.398   -5.8785  -1.8400  -0.0258
 0E9  HA    H  HCH1  0   0.269   -4.5898  -0.9755   2.4897
 0E9  HB    H  HCH1  0   0.232   -4.5665  -3.7525   1.2584
 0E9  HG11  H  HCH3  0   0.220   -3.2396  -2.6645   3.7923
 0E9  HG12  H  HCH3  0   0.238   -3.3034  -4.3636   3.3333
 0E9  HG13  H  HCH3  0   0.240   -2.3892  -3.2265   2.3540
 0E9  HG21  H  HCH3  0   0.234   -6.7262  -3.2585   2.3860
 0E9  HG22  H  HCH3  0   0.234   -5.7849  -4.3917   3.3472
 0E9  HG23  H  HCH3  0   0.218   -5.8658  -2.6962   3.8209
 0E9  H11   H  HCH2  0   0.268   -1.2755   1.9223   1.6408
 0E9  H12   H  HCH2  0   0.266   -0.4601   1.9739   0.0947
 0E9  H2    H  HCH1  0   0.269   -1.4447  -0.2520  -0.4929
 0E9  HN22  H  HNH1  0   0.400   -2.7092  -0.0451   2.1504
 0E9  H3    H  HCH1  0   0.249   -0.0423  -0.3306   2.2138
 0E9  HO3   H  HOH1  0   0.448   -0.4263  -2.2537   0.2030
 0E9  H4    H  HCH1  0   0.274    1.3121   1.0172   0.7780
 0E9  HN42  H  HNH1  0   0.395    2.3853  -1.7092   1.0655
 0E9  H511  H  HCH2  0   0.257    1.1519  -1.2437  -1.2789
 0E9  H52   H  HCH2  0   0.259    0.4732   0.3626  -1.4572
 0E9  H2A   H  HCR6  0   0.243   -3.6942   2.3886   1.7637
 0E9  H3A   H  HCR6  0   0.251   -5.7167   3.2298   0.6514
 0E9  H4A   H  HCR6  0   0.254   -5.7685   3.4927  -1.8103
 0E9  H5A   H  HCR6  0   0.254   -3.7740   2.8855  -3.1489
 0E9  H6A   H  HCR6  0   0.243   -1.7502   2.0399  -2.0332
 0E9  H2B   H  HCR6  0   0.244    3.5044  -1.6478  -1.6389
 0E9  H3B   H  HCR6  0   0.246    5.6850  -0.8260  -2.4172
 0E9  H4B   H  HCR6  0   0.247    6.0568   1.6028  -2.7470
 0E9  H5B   H  HCR6  0   0.252    4.2039   3.1896  -2.3235
 0E9  H6B   H  HCR6  0   0.240    2.0192   2.3633  -1.5548
 0E9  H1    H  HNH1  0   0.397    5.9697   0.4875   1.6479
 0E9  HA1   H  HCH1  0   0.267    4.3734  -1.9925   1.8333
 0E9  HB1   H  HCH1  0   0.232    4.8283   0.0773   4.0127
 0E9  HG14  H  HCH3  0   0.222    3.0636  -2.4237   3.9964
 0E9  HG15  H  HCH3  0   0.239    3.4147  -1.4395   5.4138
 0E9  HG16  H  HCH3  0   0.235    2.4879  -0.7582   4.0880
 0E9  HG24  H  HCH3  0   0.234    6.7470  -1.4929   3.7591
 0E9  HG25  H  HCH3  0   0.234    5.8704  -1.8061   5.2513
 0E9  HG26  H  HCH3  0   0.218    5.6466  -2.8685   3.8626
 0E9  H211  H  HCH2  0   0.252    8.9668  -1.8223  -0.2583
 0E9  H221  H  HCH2  0   0.249    7.7517  -1.7039  -1.5351
 0E9  H411  H  HCR6  0   0.256   10.3918   0.2903   0.2190
 0E9  H512  H  HCR6  0   0.258   11.6734   2.0893  -0.8716
 0E9  H611  H  HCR6  0   0.259   11.1356   2.7660  -3.1922
 0E9  H711  H  HCR6  0   0.260    9.3070   1.6288  -4.4111
 0E9  H811  H  HCR6  0   0.255    8.0253  -0.1682  -3.3180
 0E9  C12   C  C     0   0.770    6.4524  -1.2172   0.6530

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
 0E9  C1    O1    double    1.213  0.020  1.213
 0E9  C1    O2    single    1.338  0.020  1.338
 0E9  O2    C2    single    1.432  0.020  1.432
 0E9  C2    C3    single    1.498  0.020  1.498
 0E9  C2    H21   single    0.970  0.020  1.090
 0E9  C2    H22   single    0.970  0.020  1.090
 0E9  C3    C4    aromatic  1.392  0.020  1.392
 0E9  C3    C8    aromatic  1.392  0.020  1.392
 0E9  C4    C5    aromatic  1.388  0.020  1.388
 0E9  C4    H41   single    0.930  0.020  1.080
 0E9  C5    C6    aromatic  1.389  0.020  1.389
 0E9  C5    H51   single    0.930  0.020  1.080
 0E9  C6    C7    aromatic  1.389  0.020  1.389
 0E9  C6    H61   single    0.930  0.020  1.080
 0E9  C7    C8    aromatic  1.388  0.020  1.388
 0E9  C7    H71   single    0.930  0.020  1.080
 0E9  C8    H81   single    0.930  0.020  1.080
 0E9  N     CA    single    1.458  0.019  1.458
 0E9  N     H     single    0.860  0.020  0.860
 0E9  CA    C     single    1.525  0.021  1.525
 0E9  CA    CB    single    1.521  0.033  1.521
 0E9  CA    HA    single    0.970  0.020  0.970
 0E9  C     O     double    1.231  0.020  1.231
 0E9  CB    CG1   single    1.527  0.020  1.527
 0E9  CB    CG2   single    1.524  0.020  1.524
 0E9  CB    HB    single    0.970  0.020  1.090
 0E9  CG1   HG11  single    0.970  0.020  1.090
 0E9  CG1   HG12  single    0.970  0.020  1.090
 0E9  CG1   HG13  single    0.970  0.020  1.090
 0E9  CG2   HG21  single    0.970  0.020  1.090
 0E9  CG2   HG22  single    0.970  0.020  1.090
 0E9  CG2   HG23  single    0.970  0.020  1.090
 0E9  C11   C21   single    1.534  0.020  1.534
 0E9  C11   C1A   single    1.503  0.020  1.503
 0E9  C11   H11   single    0.970  0.020  1.090
 0E9  C11   H12   single    0.970  0.020  1.090
 0E9  C21   N2    single    1.444  0.020  1.444
 0E9  C21   C31   single    1.535  0.020  1.535
 0E9  C21   H2    single    0.970  0.020  1.090
 0E9  N2    HN22  single    0.860  0.020  1.020
 0E9  C31   O3    single    1.409  0.020  1.409
 0E9  C31   C41   single    1.536  0.020  1.536
 0E9  C31   H3    single    0.970  0.020  1.090
 0E9  O3    HO3   single    0.850  0.020  0.980
 0E9  C41   N4    single    1.444  0.020  1.444
 0E9  C41   C51   single    1.538  0.020  1.538
 0E9  C41   H4    single    0.970  0.020  1.090
 0E9  N4    HN42  single    0.860  0.020  1.020
 0E9  C51   C1B   single    1.502  0.020  1.502
 0E9  C51   H511  single    0.970  0.020  1.090
 0E9  C51   H52   single    0.970  0.020  1.090
 0E9  C1A   C2A   aromatic  1.391  0.020  1.391
 0E9  C1A   C6A   aromatic  1.394  0.020  1.394
 0E9  C2A   C3A   aromatic  1.389  0.020  1.389
 0E9  C2A   H2A   single    0.930  0.020  1.080
 0E9  C3A   C4A   aromatic  1.388  0.020  1.388
 0E9  C3A   H3A   single    0.930  0.020  1.080
 0E9  C4A   C5A   aromatic  1.389  0.020  1.389
 0E9  C4A   H4A   single    0.930  0.020  1.080
 0E9  C5A   C6A   aromatic  1.387  0.020  1.387
 0E9  C5A   H5A   single    0.930  0.020  1.080
 0E9  C6A   H6A   single    0.930  0.020  1.080
 0E9  C1B   C2B   aromatic  1.392  0.020  1.392
 0E9  C1B   C6B   aromatic  1.392  0.020  1.392
 0E9  C2B   C3B   aromatic  1.388  0.020  1.388
 0E9  C2B   H2B   single    0.930  0.020  1.080
 0E9  C3B   C4B   aromatic  1.387  0.020  1.387
 0E9  C3B   H3B   single    0.930  0.020  1.080
 0E9  C4B   C5B   aromatic  1.389  0.020  1.389
 0E9  C4B   H4B   single    0.930  0.020  1.080
 0E9  C5B   C6B   aromatic  1.387  0.020  1.387
 0E9  C5B   H5B   single    0.930  0.020  1.080
 0E9  C6B   H6B   single    0.930  0.020  1.080
 0E9  N1    CA1   single    1.444  0.020  1.444
 0E9  N1    H1    single    0.860  0.020  1.020
 0E9  CA1   C9    single    1.527  0.020  1.527
 0E9  CA1   CB1   single    1.536  0.020  1.536
 0E9  CA1   HA1   single    0.970  0.020  1.090
 0E9  C9    O4    double    1.222  0.020  1.222
 0E9  CB1   CG11  single    1.526  0.020  1.526
 0E9  CB1   CG21  single    1.524  0.020  1.524
 0E9  CB1   HB1   single    0.970  0.020  1.090
 0E9  CG11  HG14  single    0.970  0.020  1.090
 0E9  CG11  HG15  single    0.970  0.020  1.090
 0E9  CG11  HG16  single    0.970  0.020  1.090
 0E9  CG21  HG24  single    0.970  0.020  1.090
 0E9  CG21  HG25  single    0.970  0.020  1.090
 0E9  CG21  HG26  single    0.970  0.020  1.090
 0E9  C12   O11   double    1.214  0.020  1.214
 0E9  C12   O21   single    1.338  0.020  1.338
 0E9  O21   C22   single    1.431  0.020  1.431
 0E9  C22   C32   single    1.498  0.020  1.498
 0E9  C22   H211  single    0.970  0.020  1.090
 0E9  C22   H221  single    0.970  0.020  1.090
 0E9  C32   C42   aromatic  1.393  0.020  1.393
 0E9  C32   C81   aromatic  1.391  0.020  1.391
 0E9  C42   C52   aromatic  1.387  0.020  1.387
 0E9  C42   H411  single    0.930  0.020  1.080
 0E9  C52   C61   aromatic  1.390  0.020  1.390
 0E9  C52   H512  single    0.930  0.020  1.080
 0E9  C61   C71   aromatic  1.388  0.020  1.388
 0E9  C61   H611  single    0.930  0.020  1.080
 0E9  C71   C81   aromatic  1.389  0.020  1.389
 0E9  C71   H711  single    0.930  0.020  1.080
 0E9  C81   H811  single    0.930  0.020  1.080
 0E9  C1    N     single    1.348  0.020  1.348
 0E9  C     N2    single    1.338  0.020  1.338
 0E9  N4    C9    single    1.340  0.020  1.340
 0E9  N1    C12   single    1.346  0.020  1.346

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
 0E9  N     C1    O2    110.44  3.000
 0E9  N     C1    O1    125.60  3.000
 0E9  O2    C1    O1    123.96  3.000
 0E9  C2    O2    C1    116.93  3.000
 0E9  H22   C2    H21   108.03  3.000
 0E9  H22   C2    C3    110.64  3.000
 0E9  H21   C2    C3    110.97  3.000
 0E9  H22   C2    O2    110.14  3.000
 0E9  H21   C2    O2    110.24  3.000
 0E9  C3    C2    O2    106.84  3.000
 0E9  C8    C3    C4    119.04  3.000
 0E9  C8    C3    C2    120.30  3.000
 0E9  C4    C3    C2    120.64  3.000
 0E9  H41   C4    C5    119.71  3.000
 0E9  H41   C4    C3    119.77  3.000
 0E9  C5    C4    C3    120.52  3.000
 0E9  H51   C5    C6    120.08  3.000
 0E9  H51   C5    C4    119.88  3.000
 0E9  C6    C5    C4    120.04  3.000
 0E9  H61   C6    C7    120.14  3.000
 0E9  H61   C6    C5    120.04  3.000
 0E9  C7    C6    C5    119.82  3.000
 0E9  H71   C7    C8    119.89  3.000
 0E9  H71   C7    C6    120.17  3.000
 0E9  C8    C7    C6    119.94  3.000
 0E9  H81   C8    C7    119.70  3.000
 0E9  H81   C8    C3    119.66  3.000
 0E9  C7    C8    C3    120.64  3.000
 0E9  H     N     CA    114.00  3.000
 0E9  H     N     C1    118.46  3.000
 0E9  CA    N     C1    122.80  3.000
 0E9  HA    CA    CB    109.00  3.000
 0E9  HA    CA    C     110.00  3.000
 0E9  CB    CA    C     110.50  1.500
 0E9  HA    CA    N     110.00  3.000
 0E9  CB    CA    N     110.40  1.500
 0E9  C     CA    N     111.00  2.800
 0E9  N2    C     O     124.17  3.000
 0E9  N2    C     CA    115.16  3.000
 0E9  O     C     CA    120.80  1.700
 0E9  HB    CB    CG2   108.78  3.000
 0E9  HB    CB    CG1   108.59  3.000
 0E9  CG2   CB    CG1   110.64  3.000
 0E9  HB    CB    CA    108.19  3.000
 0E9  CG2   CB    CA    110.52  3.000
 0E9  CG1   CB    CA    110.06  3.000
 0E9  HG13  CG1   HG12  107.36  3.000
 0E9  HG13  CG1   HG11  107.67  3.000
 0E9  HG12  CG1   HG11  107.55  3.000
 0E9  HG13  CG1   CB    112.84  3.000
 0E9  HG12  CG1   CB    110.41  3.000
 0E9  HG11  CG1   CB    110.79  3.000
 0E9  HG23  CG2   HG22  107.63  3.000
 0E9  HG23  CG2   HG21  107.97  3.000
 0E9  HG22  CG2   HG21  107.57  3.000
 0E9  HG23  CG2   CB    110.93  3.000
 0E9  HG22  CG2   CB    110.46  3.000
 0E9  HG21  CG2   CB    112.11  3.000
 0E9  H12   C11   H11   106.29  3.000
 0E9  H12   C11   C1A   109.35  3.000
 0E9  H11   C11   C1A   110.79  3.000
 0E9  H12   C11   C21   109.55  3.000
 0E9  H11   C11   C21   109.45  3.000
 0E9  C1A   C11   C21   111.29  3.000
 0E9  H2    C21   C31   109.21  3.000
 0E9  H2    C21   N2    106.65  3.000
 0E9  C31   C21   N2    109.81  3.000
 0E9  H2    C21   C11   108.19  3.000
 0E9  C31   C21   C11   113.68  3.000
 0E9  N2    C21   C11   109.05  3.000
 0E9  HN22  N2    C21   117.13  3.000
 0E9  HN22  N2    C     118.15  3.000
 0E9  C21   N2    C     124.69  3.000
 0E9  H3    C31   C41   106.64  3.000
 0E9  H3    C31   O3    105.69  3.000
 0E9  C41   C31   O3    111.28  3.000
 0E9  H3    C31   C21   108.16  3.000
 0E9  C41   C31   C21   113.53  3.000
 0E9  O3    C31   C21   111.09  3.000
 0E9  HO3   O3    C31   109.64  3.000
 0E9  H4    C41   C51   108.72  3.000
 0E9  H4    C41   N4    106.51  3.000
 0E9  C51   C41   N4    110.10  3.000
 0E9  H4    C41   C31   108.35  3.000
 0E9  C51   C41   C31   113.84  3.000
 0E9  N4    C41   C31   109.05  3.000
 0E9  HN42  N4    C9    118.53  3.000
 0E9  C9    N4    C41   124.14  3.000
 0E9  HN42  N4    C41   116.95  3.000
 0E9  H52   C51   H511  106.56  3.000
 0E9  H52   C51   C1B   109.83  3.000
 0E9  H511  C51   C1B   109.72  3.000
 0E9  H52   C51   C41   109.26  3.000
 0E9  H511  C51   C41   110.09  3.000
 0E9  C1B   C51   C41   111.26  3.000
 0E9  C6A   C1A   C2A   118.58  3.000
 0E9  C6A   C1A   C11   119.88  3.000
 0E9  C2A   C1A   C11   121.50  3.000
 0E9  H2A   C2A   C3A   119.42  3.000
 0E9  H2A   C2A   C1A   119.83  3.000
 0E9  C3A   C2A   C1A   120.74  3.000
 0E9  H3A   C3A   C4A   120.17  3.000
 0E9  H3A   C3A   C2A   119.67  3.000
 0E9  C4A   C3A   C2A   120.17  3.000
 0E9  H4A   C4A   C5A   120.18  3.000
 0E9  H4A   C4A   C3A   120.20  3.000
 0E9  C5A   C4A   C3A   119.62  3.000
 0E9  H5A   C5A   C6A   119.87  3.000
 0E9  H5A   C5A   C4A   120.17  3.000
 0E9  C6A   C5A   C4A   119.96  3.000
 0E9  H6A   C6A   C5A   119.52  3.000
 0E9  H6A   C6A   C1A   119.55  3.000
 0E9  C5A   C6A   C1A   120.93  3.000
 0E9  C6B   C1B   C2B   118.51  3.000
 0E9  C6B   C1B   C51   120.56  3.000
 0E9  C2B   C1B   C51   120.86  3.000
 0E9  H2B   C2B   C3B   119.57  3.000
 0E9  H2B   C2B   C1B   119.61  3.000
 0E9  C3B   C2B   C1B   120.81  3.000
 0E9  H3B   C3B   C4B   120.26  3.000
 0E9  H3B   C3B   C2B   119.54  3.000
 0E9  C4B   C3B   C2B   120.20  3.000
 0E9  H4B   C4B   C5B   120.20  3.000
 0E9  H4B   C4B   C3B   120.31  3.000
 0E9  C5B   C4B   C3B   119.49  3.000
 0E9  H5B   C5B   C6B   119.83  3.000
 0E9  H5B   C5B   C4B   120.07  3.000
 0E9  C6B   C5B   C4B   120.10  3.000
 0E9  H6B   C6B   C5B   119.43  3.000
 0E9  H6B   C6B   C1B   119.68  3.000
 0E9  C5B   C6B   C1B   120.88  3.000
 0E9  H1    N1    C12   118.59  3.000
 0E9  C12   N1    CA1   123.31  3.000
 0E9  H1    N1    CA1   117.23  3.000
 0E9  HA1   CA1   CB1   108.50  3.000
 0E9  HA1   CA1   C9    110.50  3.000
 0E9  CB1   CA1   C9    110.82  3.000
 0E9  HA1   CA1   N1    107.49  3.000
 0E9  CB1   CA1   N1    112.12  3.000
 0E9  C9    CA1   N1    107.37  3.000
 0E9  O4    C9    CA1   120.39  3.000
 0E9  O4    C9    N4    124.24  3.000
 0E9  CA1   C9    N4    115.37  3.000
 0E9  HB1   CB1   CG21  108.53  3.000
 0E9  HB1   CB1   CG11  108.49  3.000
 0E9  CG21  CB1   CG11  110.60  3.000
 0E9  HB1   CB1   CA1   107.78  3.000
 0E9  CG21  CB1   CA1   110.63  3.000
 0E9  CG11  CB1   CA1   110.72  3.000
 0E9  HG16  CG11  HG15  107.19  3.000
 0E9  HG16  CG11  HG14  107.86  3.000
 0E9  HG15  CG11  HG14  107.57  3.000
 0E9  HG16  CG11  CB1   112.66  3.000
 0E9  HG15  CG11  CB1   110.32  3.000
 0E9  HG14  CG11  CB1   111.03  3.000
 0E9  HG26  CG21  HG25  107.67  3.000
 0E9  HG26  CG21  HG24  107.93  3.000
 0E9  HG25  CG21  HG24  107.54  3.000
 0E9  HG26  CG21  CB1   111.13  3.000
 0E9  HG25  CG21  CB1   110.37  3.000
 0E9  HG24  CG21  CB1   112.02  3.000
 0E9  C22   O21   C12   117.28  3.000
 0E9  H221  C22   H211  107.94  3.000
 0E9  H221  C22   C32   110.46  3.000
 0E9  H211  C22   C32   111.07  3.000
 0E9  H221  C22   O21   110.72  3.000
 0E9  H211  C22   O21   109.64  3.000
 0E9  C32   C22   O21   107.04  3.000
 0E9  C81   C32   C42   119.03  3.000
 0E9  C81   C32   C22   120.49  3.000
 0E9  C42   C32   C22   120.46  3.000
 0E9  H411  C42   C52   119.78  3.000
 0E9  H411  C42   C32   119.70  3.000
 0E9  C52   C42   C32   120.52  3.000
 0E9  H512  C52   C61   120.11  3.000
 0E9  H512  C52   C42   119.83  3.000
 0E9  C61   C52   C42   120.06  3.000
 0E9  H611  C61   C71   120.07  3.000
 0E9  H611  C61   C52   120.13  3.000
 0E9  C71   C61   C52   119.80  3.000
 0E9  H711  C71   C81   119.86  3.000
 0E9  H711  C71   C61   120.19  3.000
 0E9  C81   C71   C61   119.96  3.000
 0E9  H811  C81   C71   119.58  3.000
 0E9  H811  C81   C32   119.78  3.000
 0E9  C71   C81   C32   120.63  3.000
 0E9  O21   C12   O11   123.91  3.000
 0E9  O21   C12   N1    110.44  3.000
 0E9  O11   C12   N1    125.65  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
 0E9  CONST_01  C6    C5    C4   C3     0.00   0.0  0
 0E9  CONST_02  C6    C7    C8   C3     0.00   0.0  0
 0E9  CONST_03  C7    C8    C3   C4     0.00   0.0  0
 0E9  CONST_04  C7    C6    C5   C4     0.00   0.0  0
 0E9  CONST_05  C8    C3    C4   C5     0.00   0.0  0
 0E9  CONST_06  C8    C7    C6   C5     0.00   0.0  0
 0E9  CONST_07  C4A   C3A   C2A  C1A    0.00   0.0  0
 0E9  CONST_08  C4A   C5A   C6A  C1A    0.00   0.0  0
 0E9  CONST_09  C5A   C6A   C1A  C2A    0.00   0.0  0
 0E9  CONST_10  C5A   C4A   C3A  C2A    0.00   0.0  0
 0E9  CONST_11  C6A   C1A   C2A  C3A    0.00   0.0  0
 0E9  CONST_12  C6A   C5A   C4A  C3A    0.00   0.0  0
 0E9  CONST_13  C4B   C3B   C2B  C1B    0.00   0.0  0
 0E9  CONST_14  C4B   C5B   C6B  C1B    0.00   0.0  0
 0E9  CONST_15  C5B   C6B   C1B  C2B    0.00   0.0  0
 0E9  CONST_16  C5B   C4B   C3B  C2B    0.00   0.0  0
 0E9  CONST_17  C6B   C1B   C2B  C3B    0.00   0.0  0
 0E9  CONST_18  C6B   C5B   C4B  C3B    0.00   0.0  0
 0E9  CONST_19  C61   C52   C42  C32    0.00   0.0  0
 0E9  CONST_20  C61   C71   C81  C32    0.00   0.0  0
 0E9  CONST_21  C71   C81   C32  C42    0.00   0.0  0
 0E9  CONST_22  C71   C61   C52  C42    0.00   0.0  0
 0E9  CONST_23  C81   C32   C42  C52    0.00   0.0  0
 0E9  CONST_24  C81   C71   C61  C52    0.00   0.0  0
 0E9  CONST_25  C5    C4    C3   C2   180.00   0.0  0
 0E9  CONST_26  C7    C8    C3   C2   180.00   0.0  0
 0E9  CONST_27  C3A   C2A   C1A  C11  180.00   0.0  0
 0E9  CONST_28  C5A   C6A   C1A  C11  180.00   0.0  0
 0E9  CONST_29  C3B   C2B   C1B  C51  180.00   0.0  0
 0E9  CONST_30  C5B   C6B   C1B  C51  180.00   0.0  0
 0E9  CONST_31  C52   C42   C32  C22  180.00   0.0  0
 0E9  CONST_32  C71   C81   C32  C22  180.00   0.0  0
 0E9  CONST_33  H51   C5    C4   C3   180.00   0.0  0
 0E9  CONST_34  H71   C7    C8   C3   180.00   0.0  0
 0E9  CONST_35  H81   C8    C3   C4   180.00   0.0  0
 0E9  CONST_36  H61   C6    C5   C4   180.00   0.0  0
 0E9  CONST_37  H41   C4    C5   C6   180.00   0.0  0
 0E9  CONST_38  H3A   C3A   C2A  C1A  180.00   0.0  0
 0E9  CONST_39  H5A   C5A   C6A  C1A  180.00   0.0  0
 0E9  CONST_40  H6A   C6A   C1A  C2A  180.00   0.0  0
 0E9  CONST_41  H4A   C4A   C3A  C2A  180.00   0.0  0
 0E9  CONST_42  H2A   C2A   C3A  C4A  180.00   0.0  0
 0E9  CONST_43  H3B   C3B   C2B  C1B  180.00   0.0  0
 0E9  CONST_44  H5B   C5B   C6B  C1B  180.00   0.0  0
 0E9  CONST_45  H6B   C6B   C1B  C2B  180.00   0.0  0
 0E9  CONST_46  H4B   C4B   C3B  C2B  180.00   0.0  0
 0E9  CONST_47  H2B   C2B   C3B  C4B  180.00   0.0  0
 0E9  CONST_48  H512  C52   C42  C32  180.00   0.0  0
 0E9  CONST_49  H711  C71   C81  C32  180.00   0.0  0
 0E9  CONST_50  H811  C81   C32  C42  180.00   0.0  0
 0E9  CONST_51  H611  C61   C52  C42  180.00   0.0  0
 0E9  CONST_52  H411  C42   C52  C61  180.00   0.0  0
 0E9  CONST_53  C21   N2    C    CA   180.00   0.0  0
 0E9  CONST_54  C21   N2    C    O      0.00   0.0  0
 0E9  CONST_55  CA1   C9    N4   C41  180.00   0.0  0
 0E9  CONST_56  O4    C9    N4   C41    0.00   0.0  0
 0E9  CONST_57  HN22  N2    C    CA     0.00   0.0  0
 0E9  CONST_58  HN42  N4    C9   CA1    0.00   0.0  0
 0E9  Var_01    C4    C3    C2   O2    89.29  30.0  2
 0E9  Var_02    C2A   C1A   C11  C21   95.15  30.0  2
 0E9  Var_03    C2B   C1B   C51  C41   96.47  30.0  2
 0E9  Var_04    C42   C32   C22  O21   74.96  30.0  2
 0E9  Var_05    C3    C2    O2   C1   175.92  30.0  3
 0E9  Var_06    C32   C22   O21  C12  167.71  30.0  3
 0E9  Var_07    CA    N     C1   O1    -9.11  30.0  2
 0E9  Var_08    N     C1    O2   C2   179.67  30.0  1
 0E9  Var_09    O11   C12   N1   CA1   -7.71  30.0  2
 0E9  Var_10    HG11  CG1   CB   CA    58.91  30.0  3
 0E9  Var_11    HG21  CG2   CB   CA    61.73  30.0  3
 0E9  Var_12    HG14  CG11  CB1  CA1   58.89  30.0  3
 0E9  Var_13    HG24  CG21  CB1  CA1   59.33  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
 0E9  chir_01  CA   N   C    CB   positiv
 0E9  chir_02  C21  N2  C11  C31  negativ
 0E9  chir_03  C41  N4  C31  C51  positiv
 0E9  chir_04  CA1  N1  C9   CB1  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
 0E9  plan-1  C2    0.020
 0E9  plan-1  C3    0.020
 0E9  plan-1  C4    0.020
 0E9  plan-1  C5    0.020
 0E9  plan-1  C6    0.020
 0E9  plan-1  C7    0.020
 0E9  plan-1  C8    0.020
 0E9  plan-1  H41   0.020
 0E9  plan-1  H51   0.020
 0E9  plan-1  H61   0.020
 0E9  plan-1  H71   0.020
 0E9  plan-1  H81   0.020
 0E9  plan-2  N1    0.020
 0E9  plan-2  O11   0.020
 0E9  plan-2  O21   0.020
 0E9  plan-2  C12   0.020
 0E9  plan-3  C11   0.020
 0E9  plan-3  C1A   0.020
 0E9  plan-3  C2A   0.020
 0E9  plan-3  C3A   0.020
 0E9  plan-3  C4A   0.020
 0E9  plan-3  C5A   0.020
 0E9  plan-3  C6A   0.020
 0E9  plan-3  H2A   0.020
 0E9  plan-3  H3A   0.020
 0E9  plan-3  H4A   0.020
 0E9  plan-3  H5A   0.020
 0E9  plan-3  H6A   0.020
 0E9  plan-4  C51   0.020
 0E9  plan-4  C1B   0.020
 0E9  plan-4  C2B   0.020
 0E9  plan-4  C3B   0.020
 0E9  plan-4  C4B   0.020
 0E9  plan-4  C5B   0.020
 0E9  plan-4  C6B   0.020
 0E9  plan-4  H2B   0.020
 0E9  plan-4  H3B   0.020
 0E9  plan-4  H4B   0.020
 0E9  plan-4  H5B   0.020
 0E9  plan-4  H6B   0.020
 0E9  plan-5  C22   0.020
 0E9  plan-5  C32   0.020
 0E9  plan-5  C42   0.020
 0E9  plan-5  C52   0.020
 0E9  plan-5  C61   0.020
 0E9  plan-5  C71   0.020
 0E9  plan-5  C81   0.020
 0E9  plan-5  H411  0.020
 0E9  plan-5  H512  0.020
 0E9  plan-5  H611  0.020
 0E9  plan-5  H711  0.020
 0E9  plan-5  H811  0.020
 0E9  plan-6  CA    0.020
 0E9  plan-6  C     0.020
 0E9  plan-6  O     0.020
 0E9  plan-6  C21   0.020
 0E9  plan-6  N2    0.020
 0E9  plan-6  HN22  0.020
 0E9  plan-7  C41   0.020
 0E9  plan-7  N4    0.020
 0E9  plan-7  CA1   0.020
 0E9  plan-7  C9    0.020
 0E9  plan-7  O4    0.020
 0E9  plan-7  HN42  0.020
 0E9  plan-8  C1    0.020
 0E9  plan-8  O1    0.020
 0E9  plan-8  O2    0.020
 0E9  plan-8  N     0.020

