# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun 16 01:00:25 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1
#
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
 009  009  (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide  ligand  88  45  .  2021-07-27  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_009
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
 009  C     C  C     0   0.588  -1.6141   0.4185   1.2718
 009  O     O  O     0  -0.490  -1.5799  -0.0241   2.4111
 009  N     N  NH1   0  -0.629  -0.8195   0.0243   0.2753
 009  CA    C  CH1   0  -0.085   0.1959  -0.9964   0.3941
 009  CB    C  CH2   0  -0.557  -0.2360  -2.2686  -0.3527
 009  CG    C  CR6   0   0.161  -1.5527  -2.7799   0.1564
 009  CD1   C  CR16  0  -0.321  -2.7484  -2.4000  -0.4473
 009  CD2   C  CR16  0  -0.300  -1.6073  -3.6005   1.2804
 009  CE1   C  CR16  0  -0.231  -3.9693  -2.8214   0.0624
 009  CE2   C  CR16  0  -0.240  -2.8242  -4.0296   1.7910
 009  CZ    C  CR16  0  -0.283  -4.0109  -3.6369   1.1849
 009  C1    C  CH1   0   0.006   1.5361  -0.4165  -0.0749
 009  OG    O  OH1   0  -0.665   1.4730   0.0429  -1.4110
 009  C2    C  CH2   0  -0.288   2.7030  -1.3674   0.1460
 009  N2    N  NH1   0  -0.593   3.9611  -0.6699  -0.0227
 009  C20   C  CH2   0  -0.321   5.1128  -1.5326   0.1498
 009  C21   C  CR6   0   0.115   6.4004  -0.7633   0.0072
 009  C22   C  CR16  0  -0.340   6.6052   0.4070   0.7358
 009  C23   C  CR16  0  -0.228   7.8138   1.0728   0.6068
 009  C24   C  CR16  0  -0.377   8.8139   0.6089  -0.2343
 009  C25   C  CR6   0   0.413   8.6208  -0.5586  -0.9947
 009  C26   C  CR16  0  -0.434   7.3914  -1.2318  -0.8428
 009  N27   N  NT    0  -0.507   9.5806  -1.0190  -1.8547
 009  C28   C  CH3   0  -0.534  10.8689  -0.3725  -1.9026
 009  C29   C  CH3   0  -0.536   9.3865  -2.2688  -2.5486
 009  C30   C  CR5   0  -0.018  -2.6161   1.5187   0.9274
 009  N31   N  NR15  0  -0.700  -2.5777   1.9250  -0.4638
 009  C32   C  CR5   0   0.692  -3.8507   2.1517  -0.9438
 009  O33   O  O     0  -0.512  -4.1220   2.6956  -1.9996
 009  N34   N  NR5   0  -0.475  -4.7258   1.6600  -0.0320
 009  C35   C  CH2   0  -0.267  -4.0521   0.9621   1.0358
 009  C36   C  CH2   0  -0.398  -6.1407   1.5223  -0.2678
 009  C41   C  CR6   0   0.121  -6.5434   0.1474  -0.7441
 009  C42   C  CR16  0  -0.301  -7.2788  -0.7021   0.0747
 009  C43   C  CR16  0  -0.290  -6.1855  -0.2892  -2.0190
 009  C44   C  CR16  0  -0.242  -6.5676  -1.5446  -2.4680
 009  C45   C  CR16  0  -0.242  -7.6645  -1.9610  -0.3719
 009  C46   C  CR16  0  -0.272  -7.3122  -2.3834  -1.6456
 009  C51   C  CH2   0  -0.515  -2.4156   2.7157   1.8825
 009  C52   C  CR16  0  -0.236   1.2645   3.6639   1.8569
 009  C53   C  CR16  0  -0.267   1.2624   4.7777   1.0261
 009  C54   C  CR16  0  -0.239   0.0640   5.2347   0.4964
 009  C55   C  CR16  0  -0.332  -1.1234   4.5760   0.7912
 009  C56   C  CR6   0   0.114  -1.1338   3.4542   1.6184
 009  C57   C  CR16  0  -0.290   0.0767   3.0105   2.1516
 009  HN    H  HNH1  0   0.398  -0.9839   0.4149  -0.6408
 009  HA    H  HCH1  0   0.266   0.2942  -1.2327   1.4549
 009  HB    H  HCH2  0   0.248  -0.3141  -2.0615  -1.4237
 009  HBA   H  HCH2  0   0.267   0.5347  -3.0328  -0.2311
 009  HD1   H  HCR6  0   0.240  -2.7286  -1.7643  -1.3255
 009  HD2   H  HCR6  0   0.243  -0.6862  -3.9084   1.7626
 009  HE1   H  HCR6  0   0.271  -4.8887  -2.5109  -0.4167
 009  HE2   H  HCR6  0   0.251  -2.8460  -4.6714   2.6625
 009  HZ    H  HCR6  0   0.248  -4.9624  -3.9660   1.5827
 009  H1    H  HCH1  0   0.242   1.7222   0.4763   0.5310
 009  HOG   H  HOH1  0   0.449   1.4923  -0.7159  -2.0046
 009  H2    H  HCH2  0   0.235   2.6543  -1.7563   1.1678
 009  H2A   H  HCH2  0   0.201   2.6112  -2.2428  -0.5207
 009  HN2   H  HNH1  0   0.341   3.9935  -0.2630  -0.9501
 009  H20   H  HCH2  0   0.235   5.0615  -1.9634   1.1558
 009  H20A  H  HCH2  0   0.210   5.1179  -2.3875  -0.5444
 009  H22   H  HCR6  0   0.233   5.8319   0.7860   1.3909
 009  H23   H  HCR6  0   0.244   7.9911   1.9786   1.1740
 009  H24   H  HCR6  0   0.261   9.7393   1.1648  -0.2933
 009  H26   H  HCR6  0   0.258   7.1954  -2.1409  -1.3966
 009  H28   H  HCH3  0   0.227  11.4020  -0.4174  -0.9466
 009  H28A  H  HCH3  0   0.254  11.4895  -0.8597  -2.6497
 009  H28B  H  HCH3  0   0.233  10.7854   0.6798  -2.1860
 009  H29   H  HCH3  0   0.234   8.4941  -2.2465  -3.1791
 009  H29A  H  HCH3  0   0.255  10.2369  -2.4561  -3.1986
 009  H29B  H  HCH3  0   0.226   9.2911  -3.1221  -1.8685
 009  HN31  H  HNR5  0   0.399  -1.8629   2.5759  -0.7617
 009  H35   H  HCH2  0   0.273  -4.0850  -0.1228   0.8852
 009  H35A  H  HCH2  0   0.268  -4.4964   1.1846   2.0067
 009  H36   H  HCH2  0   0.270  -6.6676   1.7640   0.6578
 009  H36A  H  HCH2  0   0.276  -6.4285   2.2742  -1.0033
 009  H42   H  HCR6  0   0.254  -7.5593  -0.3768   1.0697
 009  H43   H  HCR6  0   0.252  -5.6132   0.3618  -2.6691
 009  H44   H  HCR6  0   0.256  -6.2883  -1.8678  -3.4625
 009  H45   H  HCR6  0   0.256  -8.2388  -2.6101   0.2765
 009  H46   H  HCR6  0   0.257  -7.6127  -3.3623  -1.9961
 009  H51   H  HCH2  0   0.268  -3.2672   3.3888   1.7570
 009  H51A  H  HCH2  0   0.271  -2.4482   2.3480   2.9086
 009  H53   H  HCR6  0   0.256   2.1889   5.2894   0.7997
 009  H54   H  HCR6  0   0.257   0.0500   6.1062  -0.1453
 009  H55   H  HCR6  0   0.257  -2.0563   4.9489   0.3835
 009  H57   H  HCR6  0   0.251   0.0894   2.1506   2.8099
 009  H52   H  HCR6  0   0.256   2.1939   3.3039   2.2795

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
 009  C    O     double    1.223  0.020  1.223
 009  C    N     single    1.334  0.020  1.334
 009  C    C30   single    1.527  0.020  1.527
 009  N    CA    single    1.445  0.020  1.445
 009  CA   CB    single    1.537  0.020  1.537
 009  CA   C1    single    1.534  0.020  1.534
 009  CB   CG    single    1.502  0.020  1.502
 009  CG   CD1   aromatic  1.392  0.020  1.392
 009  CG   CD2   aromatic  1.393  0.020  1.393
 009  CD1  CE1   aromatic  1.388  0.020  1.388
 009  CD2  CE2   aromatic  1.388  0.020  1.388
 009  CE1  CZ    aromatic  1.388  0.020  1.388
 009  CE2  CZ    aromatic  1.389  0.020  1.389
 009  C1   OG    single    1.414  0.020  1.414
 009  C1   C2    single    1.521  0.020  1.521
 009  C2   N2    single    1.448  0.020  1.448
 009  N2   C20   single    1.449  0.020  1.449
 009  C20  C21   single    1.507  0.020  1.507
 009  C21  C22   aromatic  1.394  0.020  1.394
 009  C21  C26   aromatic  1.387  0.020  1.387
 009  C22  C23   aromatic  1.386  0.020  1.386
 009  C23  C24   aromatic  1.387  0.020  1.387
 009  C24  C25   aromatic  1.407  0.020  1.407
 009  C25  C26   aromatic  1.410  0.020  1.410
 009  C25  N27   single    1.369  0.020  1.369
 009  N27  C28   single    1.442  0.020  1.442
 009  N27  C29   single    1.443  0.020  1.443
 009  C30  N31   single    1.450  0.020  1.450
 009  C30  C35   single    1.544  0.020  1.544
 009  C30  C51   single    1.544  0.020  1.544
 009  N31  C32   single    1.379  0.020  1.379
 009  C32  O33   double    1.218  0.020  1.218
 009  C32  N34   single    1.356  0.020  1.356
 009  N34  C35   single    1.443  0.020  1.443
 009  N34  C36   single    1.441  0.020  1.441
 009  C36  C41   single    1.510  0.020  1.510
 009  C41  C42   aromatic  1.390  0.020  1.390
 009  C41  C43   aromatic  1.394  0.020  1.394
 009  C42  C45   aromatic  1.390  0.020  1.390
 009  C43  C44   aromatic  1.387  0.020  1.387
 009  C44  C46   aromatic  1.391  0.020  1.391
 009  C45  C46   aromatic  1.387  0.020  1.387
 009  C51  C56   single    1.503  0.020  1.503
 009  C52  C53   aromatic  1.390  0.020  1.390
 009  C52  C57   aromatic  1.387  0.020  1.387
 009  C53  C54   aromatic  1.388  0.020  1.388
 009  C54  C55   aromatic  1.390  0.020  1.390
 009  C55  C56   aromatic  1.394  0.020  1.394
 009  C56  C57   aromatic  1.395  0.020  1.395
 009  N    HN    single    0.860  0.020  1.020
 009  CA   HA    single    0.970  0.020  1.090
 009  CB   HB    single    0.970  0.020  1.090
 009  CB   HBA   single    0.970  0.020  1.090
 009  CD1  HD1   single    0.930  0.020  1.080
 009  CD2  HD2   single    0.930  0.020  1.080
 009  CE1  HE1   single    0.930  0.020  1.080
 009  CE2  HE2   single    0.930  0.020  1.080
 009  CZ   HZ    single    0.930  0.020  1.080
 009  C1   H1    single    0.970  0.020  1.090
 009  OG   HOG   single    0.850  0.020  0.980
 009  C2   H2    single    0.970  0.020  1.090
 009  C2   H2A   single    0.970  0.020  1.090
 009  N2   HN2   single    0.890  0.020  1.040
 009  C20  H20   single    0.970  0.020  1.090
 009  C20  H20A  single    0.970  0.020  1.090
 009  C22  H22   single    0.930  0.020  1.080
 009  C23  H23   single    0.930  0.020  1.080
 009  C24  H24   single    0.930  0.020  1.080
 009  C26  H26   single    0.930  0.020  1.080
 009  C28  H28   single    0.970  0.020  1.090
 009  C28  H28A  single    0.970  0.020  1.090
 009  C28  H28B  single    0.970  0.020  1.090
 009  C29  H29   single    0.970  0.020  1.090
 009  C29  H29A  single    0.970  0.020  1.090
 009  C29  H29B  single    0.970  0.020  1.090
 009  N31  HN31  single    0.890  0.020  1.040
 009  C35  H35   single    0.970  0.020  1.090
 009  C35  H35A  single    0.970  0.020  1.090
 009  C36  H36   single    0.970  0.020  1.090
 009  C36  H36A  single    0.970  0.020  1.090
 009  C42  H42   single    0.930  0.020  1.080
 009  C43  H43   single    0.930  0.020  1.080
 009  C44  H44   single    0.930  0.020  1.080
 009  C45  H45   single    0.930  0.020  1.080
 009  C46  H46   single    0.930  0.020  1.080
 009  C51  H51   single    0.970  0.020  1.090
 009  C51  H51A  single    0.970  0.020  1.090
 009  C52  H52   single    0.930  0.020  1.080
 009  C53  H53   single    0.930  0.020  1.080
 009  C54  H54   single    0.930  0.020  1.080
 009  C55  H55   single    0.930  0.020  1.080
 009  C57  H57   single    0.930  0.020  1.080

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
 009  C30   C    N     115.80  3.000
 009  C30   C    O     119.28  3.000
 009  N     C    O     124.91  3.000
 009  HN    N    CA    117.55  3.000
 009  HN    N    C     117.81  3.000
 009  CA    N    C     124.47  3.000
 009  HA    CA   C1    107.48  3.000
 009  HA    CA   CB    108.57  3.000
 009  C1    CA   CB    114.19  3.000
 009  HA    CA   N     107.23  3.000
 009  C1    CA   N     108.78  3.000
 009  CB    CA   N     110.33  3.000
 009  HBA   CB   HB    106.97  3.000
 009  HBA   CB   CG    110.05  3.000
 009  HB    CB   CG    109.51  3.000
 009  HBA   CB   CA    109.08  3.000
 009  HB    CB   CA    109.82  3.000
 009  CG    CB   CA    111.31  3.000
 009  CD2   CG   CD1   118.50  3.000
 009  CD2   CG   CB    120.57  3.000
 009  CD1   CG   CB    120.87  3.000
 009  HD1   CD1  CE1   119.43  3.000
 009  HD1   CD1  CG    119.70  3.000
 009  CE1   CD1  CG    120.87  3.000
 009  HD2   CD2  CE2   119.57  3.000
 009  HD2   CD2  CG    119.54  3.000
 009  CE2   CD2  CG    120.89  3.000
 009  HE1   CE1  CZ    120.07  3.000
 009  HE1   CE1  CD1   119.83  3.000
 009  CZ    CE1  CD1   120.10  3.000
 009  HE2   CE2  CZ    120.11  3.000
 009  HE2   CE2  CD2   119.81  3.000
 009  CZ    CE2  CD2   120.08  3.000
 009  HZ    CZ   CE2   120.30  3.000
 009  HZ    CZ   CE1   120.14  3.000
 009  CE2   CZ   CE1   119.56  3.000
 009  H1    C1   C2    107.40  3.000
 009  H1    C1   OG    105.40  3.000
 009  C2    C1   OG    111.99  3.000
 009  H1    C1   CA    106.71  3.000
 009  C2    C1   CA    112.93  3.000
 009  OG    C1   CA    111.88  3.000
 009  HOG   OG   C1    108.98  3.000
 009  H2A   C2   H2    106.16  3.000
 009  H2A   C2   N2    112.57  3.000
 009  H2    C2   N2    108.57  3.000
 009  H2A   C2   C1    110.12  3.000
 009  H2    C2   C1    108.87  3.000
 009  N2    C2   C1    110.39  3.000
 009  HN2   N2   C20   108.81  3.000
 009  HN2   N2   C2    109.13  3.000
 009  C20   N2   C2    112.94  3.000
 009  H20A  C20  H20   105.89  3.000
 009  H20A  C20  C21   109.44  3.000
 009  H20   C20  C21   109.12  3.000
 009  H20A  C20  N2    113.00  3.000
 009  H20   C20  N2    107.83  3.000
 009  C21   C20  N2    111.34  3.000
 009  C26   C21  C22   119.93  3.000
 009  C26   C21  C20   119.75  3.000
 009  C22   C21  C20   120.32  3.000
 009  H22   C22  C23   120.75  3.000
 009  H22   C22  C21   120.37  3.000
 009  C23   C22  C21   118.88  3.000
 009  H23   C23  C24   118.64  3.000
 009  H23   C23  C22   119.72  3.000
 009  C24   C23  C22   121.65  3.000
 009  H24   C24  C25   120.98  3.000
 009  H24   C24  C23   118.58  3.000
 009  C25   C24  C23   120.44  3.000
 009  N27   C25  C26   121.24  3.000
 009  N27   C25  C24   121.52  3.000
 009  C26   C25  C24   117.24  3.000
 009  H26   C26  C25   120.26  3.000
 009  H26   C26  C21   117.89  3.000
 009  C25   C26  C21   121.86  3.000
 009  C29   N27  C28   119.51  3.000
 009  C29   N27  C25   119.96  3.000
 009  C28   N27  C25   119.77  3.000
 009  H28B  C28  H28A  107.27  3.000
 009  H28B  C28  H28   107.63  3.000
 009  H28A  C28  H28   107.68  3.000
 009  H28B  C28  N27   111.83  3.000
 009  H28A  C28  N27   109.39  3.000
 009  H28   C28  N27   112.79  3.000
 009  H29B  C29  H29A  107.77  3.000
 009  H29B  C29  H29   107.64  3.000
 009  H29A  C29  H29   107.30  3.000
 009  H29B  C29  N27   112.83  3.000
 009  H29A  C29  N27   109.37  3.000
 009  H29   C29  N27   111.70  3.000
 009  C51   C30  C35   110.90  3.000
 009  C51   C30  N31   111.89  3.000
 009  C35   C30  N31   101.13  3.000
 009  C51   C30  C     109.49  3.000
 009  C35   C30  C     109.55  3.000
 009  N31   C30  C     113.63  3.000
 009  HN31  N31  C32   116.35  3.000
 009  HN31  N31  C30   118.79  3.000
 009  C32   N31  C30   110.83  3.000
 009  N34   C32  O33   126.93  3.000
 009  N34   C32  N31   107.58  3.000
 009  O33   C32  N31   125.49  3.000
 009  C36   N34  C35   122.24  3.000
 009  C36   N34  C32   123.94  3.000
 009  C35   N34  C32   111.82  3.000
 009  H35A  C35  H35   108.18  3.000
 009  H35A  C35  N34   111.72  3.000
 009  H35   C35  N34   111.30  3.000
 009  H35A  C35  C30   111.58  3.000
 009  H35   C35  C30   112.04  3.000
 009  N34   C35  C30   102.01  3.000
 009  H36A  C36  H36   106.95  3.000
 009  H36A  C36  C41   110.16  3.000
 009  H36   C36  C41   109.89  3.000
 009  H36A  C36  N34   107.68  3.000
 009  H36   C36  N34   108.30  3.000
 009  C41   C36  N34   113.61  3.000
 009  C43   C41  C42   118.88  3.000
 009  C43   C41  C36   120.34  3.000
 009  C42   C41  C36   120.78  3.000
 009  H42   C42  C45   119.66  3.000
 009  H42   C42  C41   119.62  3.000
 009  C45   C42  C41   120.72  3.000
 009  H43   C43  C44   119.68  3.000
 009  H43   C43  C41   119.74  3.000
 009  C44   C43  C41   120.58  3.000
 009  H44   C44  C46   120.09  3.000
 009  H44   C44  C43   119.78  3.000
 009  C46   C44  C43   120.13  3.000
 009  H45   C45  C46   120.13  3.000
 009  H45   C45  C42   119.86  3.000
 009  C46   C45  C42   120.01  3.000
 009  H46   C46  C45   120.15  3.000
 009  H46   C46  C44   120.17  3.000
 009  C45   C46  C44   119.68  3.000
 009  H51A  C51  H51   107.01  3.000
 009  H51A  C51  C56   110.89  3.000
 009  H51   C51  C56   109.99  3.000
 009  H51A  C51  C30   108.47  3.000
 009  H51   C51  C30   107.77  3.000
 009  C56   C51  C30   112.51  3.000
 009  H52   C52  C57   119.71  3.000
 009  H52   C52  C53   120.08  3.000
 009  C57   C52  C53   120.22  3.000
 009  H53   C53  C54   120.24  3.000
 009  H53   C53  C52   120.18  3.000
 009  C54   C53  C52   119.57  3.000
 009  H54   C54  C55   119.76  3.000
 009  H54   C54  C53   120.18  3.000
 009  C55   C54  C53   120.06  3.000
 009  H55   C55  C56   119.58  3.000
 009  H55   C55  C54   119.50  3.000
 009  C56   C55  C54   120.92  3.000
 009  C57   C56  C55   118.44  3.000
 009  C57   C56  C51   121.11  3.000
 009  C55   C56  C51   120.41  3.000
 009  H57   C57  C56   119.67  3.000
 009  H57   C57  C52   119.54  3.000
 009  C56   C57  C52   120.79  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
 009  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 009  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 009  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 009  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 009  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 009  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 009  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 009  CONST_08  C24  C25  C26  C21     0.00   0.0  0
 009  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 009  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 009  CONST_11  C26  C21  C22  C23     0.00   0.0  0
 009  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 009  CONST_13  C46  C45  C42  C41     0.00   0.0  0
 009  CONST_14  C46  C44  C43  C41     0.00   0.0  0
 009  CONST_15  C44  C43  C41  C42     0.00   0.0  0
 009  CONST_16  C44  C46  C45  C42     0.00   0.0  0
 009  CONST_17  C45  C42  C41  C43     0.00   0.0  0
 009  CONST_18  C45  C46  C44  C43     0.00   0.0  0
 009  CONST_19  C55  C54  C53  C52     0.00   0.0  0
 009  CONST_20  C55  C56  C57  C52     0.00   0.0  0
 009  CONST_21  C56  C57  C52  C53     0.00   0.0  0
 009  CONST_22  C56  C55  C54  C53     0.00   0.0  0
 009  CONST_23  C57  C52  C53  C54     0.00   0.0  0
 009  CONST_24  C57  C56  C55  C54     0.00   0.0  0
 009  CONST_25  N34  C32  N31  C30     0.00   0.0  0
 009  CONST_27  C35  N34  C32  N31     0.00   0.0  0
 009  CONST_28  CE1  CD1  CG   CB    180.00   0.0  0
 009  CONST_29  CE2  CD2  CG   CB    180.00   0.0  0
 009  CONST_30  C23  C22  C21  C20   180.00   0.0  0
 009  CONST_31  C25  C26  C21  C20   180.00   0.0  0
 009  CONST_32  N27  C25  C26  C21   180.00   0.0  0
 009  CONST_33  N27  C25  C24  C23   180.00   0.0  0
 009  CONST_34  C45  C42  C41  C36   180.00   0.0  0
 009  CONST_35  C44  C43  C41  C36   180.00   0.0  0
 009  CONST_36  C54  C55  C56  C51   180.00   0.0  0
 009  CONST_37  C52  C57  C56  C51   180.00   0.0  0
 009  CONST_38  O33  C32  N31  C30   180.00   0.0  0
 009  CONST_39  C36  N34  C35  C30   180.00   0.0  0
 009  CONST_40  C36  N34  C32  N31   180.00   0.0  0
 009  CONST_41  C35  N34  C32  O33   180.00   0.0  0
 009  CONST_42  HE1  CE1  CD1  CG    180.00   0.0  0
 009  CONST_43  HE2  CE2  CD2  CG    180.00   0.0  0
 009  CONST_44  HD2  CD2  CG   CD1   180.00   0.0  0
 009  CONST_45  HZ   CZ   CE1  CD1   180.00   0.0  0
 009  CONST_46  HD1  CD1  CG   CD2   180.00   0.0  0
 009  CONST_47  H23  C23  C22  C21   180.00   0.0  0
 009  CONST_48  H26  C26  C21  C22   180.00   0.0  0
 009  CONST_49  H24  C24  C23  C22   180.00   0.0  0
 009  CONST_50  H22  C22  C23  C24   180.00   0.0  0
 009  CONST_51  H45  C45  C42  C41   180.00   0.0  0
 009  CONST_52  H44  C44  C43  C41   180.00   0.0  0
 009  CONST_53  H43  C43  C41  C42   180.00   0.0  0
 009  CONST_54  H46  C46  C45  C42   180.00   0.0  0
 009  CONST_55  H42  C42  C41  C43   180.00   0.0  0
 009  CONST_56  H54  C54  C53  C52   180.00   0.0  0
 009  CONST_57  H57  C57  C52  C53   180.00   0.0  0
 009  CONST_58  H55  C55  C54  C53   180.00   0.0  0
 009  CONST_59  H52  C52  C53  C54   180.00   0.0  0
 009  CONST_60  H53  C53  C54  C55   180.00   0.0  0
 009  CONST_62  C28  N27  C25  C24     0.00   0.0  0
 009  CONST_63  C29  N27  C25  C24   180.00   0.0  0
 009  CONST_64  C28  N27  C25  C26   180.00   0.0  0
 009  CONST_65  C29  N27  C25  C26     0.00   0.0  0
 009  CONST_66  C36  N34  C32  O33     0.00   0.0  0
 009  CONST_67  C30  C    N    CA    180.00   0.0  0
 009  CONST_68  HN   N    C    C30     0.00   0.0  0
 009  CONST_69  CA   N    C    O       0.00   0.0  0
 009  Var_01    C55  C56  C51  C30    94.60  30.0  2
 009  Var_02    C41  C36  N34  C32    95.03  30.0  3
 009  Var_03    C42  C41  C36  N34   110.56  30.0  2
 009  Var_04    H35  C35  N34  C32  -100.05  30.0  1
 009  Var_05    CD1  CG   CB   CA     92.84  30.0  2
 009  Var_06    C22  C21  C20  N2     51.13  30.0  2
 009  Var_07    C21  C20  N2   C2   -178.32  30.0  3
 009  Var_08    H28  C28  N27  C25    61.19  30.0  3
 009  Var_09    H29  C29  N27  C25    60.07  30.0  3
 009  Var_10    C20  N2   C2   C1   -178.84  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
 009  chir_01  CA   N    CB   C1   negativ
 009  chir_02  C1   OG   CA   C2   negativ
 009  chir_03  C30  N31  C35  C51  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
 009  plan-1  CB    0.020
 009  plan-1  CG    0.020
 009  plan-1  CD1   0.020
 009  plan-1  CD2   0.020
 009  plan-1  CE1   0.020
 009  plan-1  CE2   0.020
 009  plan-1  CZ    0.020
 009  plan-1  HD1   0.020
 009  plan-1  HD2   0.020
 009  plan-1  HE1   0.020
 009  plan-1  HE2   0.020
 009  plan-1  HZ    0.020
 009  plan-2  C20   0.020
 009  plan-2  C21   0.020
 009  plan-2  C22   0.020
 009  plan-2  C23   0.020
 009  plan-2  C24   0.020
 009  plan-2  C25   0.020
 009  plan-2  C26   0.020
 009  plan-2  N27   0.020
 009  plan-2  H22   0.020
 009  plan-2  H23   0.020
 009  plan-2  H24   0.020
 009  plan-2  H26   0.020
 009  plan-3  C36   0.020
 009  plan-3  C41   0.020
 009  plan-3  C42   0.020
 009  plan-3  C43   0.020
 009  plan-3  C44   0.020
 009  plan-3  C45   0.020
 009  plan-3  C46   0.020
 009  plan-3  H42   0.020
 009  plan-3  H43   0.020
 009  plan-3  H44   0.020
 009  plan-3  H45   0.020
 009  plan-3  H46   0.020
 009  plan-4  C51   0.020
 009  plan-4  C52   0.020
 009  plan-4  C53   0.020
 009  plan-4  C54   0.020
 009  plan-4  C55   0.020
 009  plan-4  C56   0.020
 009  plan-4  C57   0.020
 009  plan-4  H53   0.020
 009  plan-4  H54   0.020
 009  plan-4  H55   0.020
 009  plan-4  H57   0.020
 009  plan-4  H52   0.020
 009  plan-5  C25   0.020
 009  plan-5  N27   0.020
 009  plan-5  C28   0.020
 009  plan-5  C29   0.020
 009  plan-6  C     0.020
 009  plan-6  O     0.020
 009  plan-6  N     0.020
 009  plan-6  CA    0.020
 009  plan-6  C30   0.020
 009  plan-6  HN    0.020
 009  plan-7  C30   0.020
 009  plan-7  N31   0.020
 009  plan-7  C32   0.020
 009  plan-7  O33   0.020
 009  plan-7  N34   0.020
 009  plan-7  C35   0.020
 009  plan-7  C36   0.020
 009  plan-7  HN31  0.020

