# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:35:22 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)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
 E6P  E6P  (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one  ligand  77  36  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E6P
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
 E6P  C2   C   CR6   0   0.170  25.7427   5.3898  17.4533
 E6P  C4   C   CR6   0   0.536  27.4348   6.2320  18.7175
 E6P  C5   C   CR16  0  -0.438  28.2686   6.2877  17.5839
 E6P  C8   C   CR16  0  -0.346  26.4571   5.4077  16.2720
 E6P  C10  C   C     0   0.521  28.6141   5.9574  15.1325
 E6P  C15  C   CH2   0  -0.438  32.0263   6.7643  15.0287
 E6P  C18  C   CH1   0  -0.228  31.4983   8.1002  15.5564
 E6P  C13  C   CH1   0  -0.141  30.9759   5.8652  14.3702
 E6P  C20  C   CH2   0  -0.459  32.6242   8.8318  16.2917
 E6P  C23  C   CH2   0  -0.183  32.1938  10.0954  17.0246
 E6P  C27  C   CH2   0  -0.148  31.5166   9.2222  19.1246
 E6P  C30  C   CH2   0  -0.472  30.4475   9.4313  20.1828
 E6P  C33  C   CH2   0  -0.449  29.1042   8.7640  19.8914
 E6P  C36  C   CH2   0  -0.311  29.1103   7.2696  20.2134
 E6P  C41  C   CH3   0  -0.676  30.9021   8.9478  14.4357
 E6P  C45  C   CH1   0   0.059  31.5616   4.5149  13.9064
 E6P  C49  C   CH2   0  -0.283  30.5728   3.7605  13.0300
 E6P  C54  C   CH2   0  -0.331  30.3272   1.7589  11.6762
 E6P  C57  C   CR6   0   0.090  30.8109   2.2102  10.3165
 E6P  C58  C   CR16  0  -0.368  32.0000   2.9107  10.1642
 E6P  C60  C   CR6   0   0.188  32.4505   3.3261   8.9109
 E6P  C61  C   CR16  0  -0.353  31.6937   3.0017   7.7909
 E6P  C63  C   CR16  0  -0.229  30.5050   2.2918   7.9261
 E6P  C65  C   CR16  0  -0.324  30.0606   1.9063   9.1806
 E6P  C67  C   CH1   0  -0.323  33.7144   4.1462   8.7897
 E6P  C69  C   CH3   0  -0.651  33.5214   5.5237   9.4273
 E6P  C7   C   CR6   0   0.076  27.7703   5.8636  16.3699
 E6P  C73  C   CH3   0  -0.645  34.9221   3.4324   9.3947
 E6P  N11  N   NH1   0  -0.630  29.9012   5.6288  15.3140
 E6P  N3   N   N     0  -0.454  26.1803   5.7752  18.6255
 E6P  N39  N   NH1   0  -0.656  27.8551   6.6084  19.9399
 E6P  N52  N   NH1   0  -0.607  31.0174   2.4048  12.7705
 E6P  O26  O   O2    0  -0.485  31.1471   9.9093  17.9505
 E6P  O47  O   OH1   0  -0.650  32.7411   4.6966  13.1588
 E6P  O77  O   O     0  -0.473  28.1304   6.3213  14.0723
 E6P  CL1  CL  CL    0  -0.113  24.1031   4.8091  17.4175
 E6P  H1   H   HCR6  0   0.266  29.2696   6.6860  17.6612
 E6P  H2   H   HCR6  0   0.284  26.0294   5.0802  15.3365
 E6P  H3   H   HCH2  0   0.230  32.4952   6.2139  15.8543
 E6P  H4   H   HCH2  0   0.235  32.8170   6.9707  14.3026
 E6P  H5   H   HCH1  0   0.221  30.7096   7.9050  16.2914
 E6P  H6   H   HCH1  0   0.257  30.5473   6.3727  13.5031
 E6P  H7   H   HCH2  0   0.230  33.1000   8.1423  16.9974
 E6P  H8   H   HCH2  0   0.227  33.4084   9.1160  15.5811
 E6P  H9   H   HCH2  0   0.210  33.0708  10.5303  17.5243
 E6P  H10  H   HCH2  0   0.225  31.8360  10.8416  16.3114
 E6P  H11  H   HCH2  0   0.197  31.6684   8.1510  18.9304
 E6P  H12  H   HCH2  0   0.209  32.4738   9.6067  19.5039
 E6P  H13  H   HCH2  0   0.229  30.8391   9.0626  21.1362
 E6P  H14  H   HCH2  0   0.238  30.3043  10.5065  20.3159
 E6P  H15  H   HCH2  0   0.233  28.8186   8.9270  18.8485
 E6P  H16  H   HCH2  0   0.239  28.3265   9.2356  20.4969
 E6P  H17  H   HCH2  0   0.268  29.3204   7.1308  21.2746
 E6P  H18  H   HCH2  0   0.238  29.9156   6.7536  19.6842
 E6P  H19  H   HCH3  0   0.236  30.5700   9.9209  14.7969
 E6P  H20  H   HCH3  0   0.217  31.6383   9.1204  13.6463
 E6P  H21  H   HCH3  0   0.234  30.0355   8.4696  13.9787
 E6P  H22  H   HCH1  0   0.203  31.7675   3.9159  14.8086
 E6P  H23  H   HCH2  0   0.233  30.4884   4.2933  12.0782
 E6P  H24  H   HCH2  0   0.225  29.5749   3.7880  13.4867
 E6P  H25  H   HCH2  0   0.210  29.2335   1.8865  11.7176
 E6P  H26  H   HCH2  0   0.253  30.5012   0.6827  11.7641
 E6P  H27  H   HCR6  0   0.261  32.5687   3.1599  11.0519
 E6P  H28  H   HCR6  0   0.241  32.0285   3.3099   6.8070
 E6P  H29  H   HCR6  0   0.246  29.9201   2.0486   7.0476
 E6P  H30  H   HCR6  0   0.239  29.1249   1.3665   9.2797
 E6P  H31  H   HCH1  0   0.234  33.9137   4.2933   7.7235
 E6P  H32  H   HCH3  0   0.226  32.6916   6.0604   8.9649
 E6P  H33  H   HCH3  0   0.227  33.3077   5.4364  10.4945
 E6P  H34  H   HCH3  0   0.224  34.4188   6.1342   9.3131
 E6P  H35  H   HCH3  0   0.229  35.0896   2.4611   8.9273
 E6P  H36  H   HCH3  0   0.227  35.8269   4.0278   9.2594
 E6P  H37  H   HCH3  0   0.218  34.7937   3.2703  10.4665
 E6P  H38  H   HNH1  0   0.404  30.1730   5.2674  16.2160
 E6P  H39  H   HNH1  0   0.392  27.1547   6.6183  20.6638
 E6P  H40  H   HNH1  0   0.352  30.8988   1.8480  13.6064
 E6P  H42  H   HOH1  0   0.455  33.4637   4.9009  13.7593

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
 E6P  C67  C73  single    1.528  0.020  1.528
 E6P  C67  C69  single    1.530  0.020  1.530
 E6P  C67  C60  single    1.512  0.020  1.512
 E6P  C61  C60  aromatic  1.390  0.020  1.390
 E6P  C61  C63  aromatic  1.391  0.020  1.391
 E6P  C60  C58  aromatic  1.395  0.020  1.395
 E6P  C63  C65  aromatic  1.386  0.020  1.386
 E6P  C58  C57  aromatic  1.388  0.020  1.388
 E6P  C65  C57  aromatic  1.395  0.020  1.395
 E6P  C57  C54  single    1.512  0.020  1.512
 E6P  C54  N52  single    1.446  0.020  1.446
 E6P  N52  C49  single    1.450  0.020  1.450
 E6P  C49  C45  single    1.522  0.020  1.522
 E6P  O47  C45  single    1.408  0.020  1.408
 E6P  O77  C10  double    1.221  0.020  1.221
 E6P  C45  C13  single    1.543  0.020  1.543
 E6P  C13  C15  single    1.532  0.020  1.532
 E6P  C13  N11  single    1.450  0.020  1.450
 E6P  C41  C18  single    1.526  0.020  1.526
 E6P  C10  N11  single    1.341  0.020  1.341
 E6P  C10  C7   single    1.501  0.020  1.501
 E6P  C15  C18  single    1.530  0.020  1.530
 E6P  C8   C7   single    1.394  0.020  1.394
 E6P  C8   C2   aromatic  1.381  0.020  1.381
 E6P  C18  C20  single    1.531  0.020  1.531
 E6P  C7   C5   aromatic  1.379  0.020  1.379
 E6P  CL1  C2   single    1.740  0.020  1.740
 E6P  C2   N3   aromatic  1.309  0.020  1.309
 E6P  C20  C23  single    1.523  0.020  1.523
 E6P  C5   C4   aromatic  1.408  0.020  1.408
 E6P  C23  O26  single    1.410  0.020  1.410
 E6P  N3   C4   single    1.338  0.020  1.338
 E6P  O26  C27  single    1.410  0.020  1.410
 E6P  C4   N39  single    1.346  0.020  1.346
 E6P  C27  C30  single    1.519  0.020  1.519
 E6P  N39  C36  single    1.445  0.020  1.445
 E6P  C33  C36  single    1.529  0.020  1.529
 E6P  C33  C30  single    1.528  0.020  1.528
 E6P  C5   H1   single    0.930  0.020  1.080
 E6P  C8   H2   single    0.930  0.020  1.080
 E6P  C15  H3   single    0.970  0.020  1.090
 E6P  C15  H4   single    0.970  0.020  1.090
 E6P  C18  H5   single    0.970  0.020  1.090
 E6P  C13  H6   single    0.970  0.020  1.090
 E6P  C20  H7   single    0.970  0.020  1.090
 E6P  C20  H8   single    0.970  0.020  1.090
 E6P  C23  H9   single    0.970  0.020  1.090
 E6P  C23  H10  single    0.970  0.020  1.090
 E6P  C27  H11  single    0.970  0.020  1.090
 E6P  C27  H12  single    0.970  0.020  1.090
 E6P  C30  H13  single    0.970  0.020  1.090
 E6P  C30  H14  single    0.970  0.020  1.090
 E6P  C33  H15  single    0.970  0.020  1.090
 E6P  C33  H16  single    0.970  0.020  1.090
 E6P  C36  H17  single    0.970  0.020  1.090
 E6P  C36  H18  single    0.970  0.020  1.090
 E6P  C41  H19  single    0.970  0.020  1.090
 E6P  C41  H20  single    0.970  0.020  1.090
 E6P  C41  H21  single    0.970  0.020  1.090
 E6P  C45  H22  single    0.970  0.020  1.090
 E6P  C49  H23  single    0.970  0.020  1.090
 E6P  C49  H24  single    0.970  0.020  1.090
 E6P  C54  H25  single    0.970  0.020  1.090
 E6P  C54  H26  single    0.970  0.020  1.090
 E6P  C58  H27  single    0.930  0.020  1.080
 E6P  C61  H28  single    0.930  0.020  1.080
 E6P  C63  H29  single    0.930  0.020  1.080
 E6P  C65  H30  single    0.930  0.020  1.080
 E6P  C67  H31  single    0.970  0.020  1.090
 E6P  C69  H32  single    0.970  0.020  1.090
 E6P  C69  H33  single    0.970  0.020  1.090
 E6P  C69  H34  single    0.970  0.020  1.090
 E6P  C73  H35  single    0.970  0.020  1.090
 E6P  C73  H36  single    0.970  0.020  1.090
 E6P  C73  H37  single    0.970  0.020  1.090
 E6P  N11  H38  single    0.860  0.020  1.020
 E6P  N39  H39  single    0.860  0.020  1.020
 E6P  N52  H40  single    0.890  0.020  1.040
 E6P  O47  H42  single    0.850  0.020  0.980

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
 E6P  CL1  C2   N3   115.57  3.000
 E6P  N3   C2   C8   126.11  3.000
 E6P  CL1  C2   C8   118.32  3.000
 E6P  N39  C4   N3   116.78  3.000
 E6P  N39  C4   C5   122.34  3.000
 E6P  N3   C4   C5   120.87  3.000
 E6P  H1   C5   C7   120.75  3.000
 E6P  H1   C5   C4   120.38  3.000
 E6P  C7   C5   C4   118.85  3.000
 E6P  H2   C8   C7   122.24  3.000
 E6P  H2   C8   C2   122.18  3.000
 E6P  C7   C8   C2   115.57  3.000
 E6P  O77  C10  N11  124.82  3.000
 E6P  N11  C10  C7   114.38  3.000
 E6P  O77  C10  C7   120.79  3.000
 E6P  H4   C15  H3   106.58  3.000
 E6P  H4   C15  C13  108.74  3.000
 E6P  H3   C15  C13  108.79  3.000
 E6P  H4   C15  C18  108.29  3.000
 E6P  H3   C15  C18  109.01  3.000
 E6P  C13  C15  C18  115.09  3.000
 E6P  H5   C18  C41  108.08  3.000
 E6P  H5   C18  C20  107.00  3.000
 E6P  C41  C18  C20  111.99  3.000
 E6P  H5   C18  C15  108.92  3.000
 E6P  C20  C18  C15  109.21  3.000
 E6P  C41  C18  C15  111.49  3.000
 E6P  H6   C13  N11  107.56  3.000
 E6P  H6   C13  C45  108.48  3.000
 E6P  N11  C13  C45  109.54  3.000
 E6P  H6   C13  C15  109.73  3.000
 E6P  N11  C13  C15  108.92  3.000
 E6P  C45  C13  C15  112.49  3.000
 E6P  H8   C20  H7   105.67  3.000
 E6P  H8   C20  C23  107.41  3.000
 E6P  H7   C20  C23  109.57  3.000
 E6P  H8   C20  C18  109.81  3.000
 E6P  H7   C20  C18  109.15  3.000
 E6P  C23  C20  C18  114.82  3.000
 E6P  H10  C23  H9   106.73  3.000
 E6P  H10  C23  O26  106.00  3.000
 E6P  H9   C23  O26  110.25  3.000
 E6P  H10  C23  C20  110.19  3.000
 E6P  H9   C23  C20  108.76  3.000
 E6P  O26  C23  C20  114.60  3.000
 E6P  H12  C27  H11  106.36  3.000
 E6P  H12  C27  O26  110.19  3.000
 E6P  H11  C27  O26  111.35  3.000
 E6P  H12  C27  C30  108.93  3.000
 E6P  H11  C27  C30  110.76  3.000
 E6P  O26  C27  C30  109.19  3.000
 E6P  H14  C30  H13  105.79  3.000
 E6P  H14  C30  C33  109.73  3.000
 E6P  H13  C30  C33  109.49  3.000
 E6P  H14  C30  C27  108.21  3.000
 E6P  H13  C30  C27  107.98  3.000
 E6P  C33  C30  C27  115.20  3.000
 E6P  H16  C33  H15  106.16  3.000
 E6P  H16  C33  C36  107.94  3.000
 E6P  H15  C33  C36  110.35  3.000
 E6P  H16  C33  C30  109.36  3.000
 E6P  H15  C33  C30  110.27  3.000
 E6P  C36  C33  C30  112.53  3.000
 E6P  H18  C36  H17  105.61  3.000
 E6P  H18  C36  N39  109.41  3.000
 E6P  H17  C36  N39  107.05  3.000
 E6P  H18  C36  C33  111.25  3.000
 E6P  H17  C36  C33  109.28  3.000
 E6P  N39  C36  C33  113.83  3.000
 E6P  H21  C41  H20  107.57  3.000
 E6P  H21  C41  H19  106.76  3.000
 E6P  H20  C41  H19  107.67  3.000
 E6P  H21  C41  C18  112.00  3.000
 E6P  H20  C41  C18  110.79  3.000
 E6P  H19  C41  C18  111.81  3.000
 E6P  H22  C45  O47  110.38  3.000
 E6P  H22  C45  C49  108.86  3.000
 E6P  O47  C45  C49  107.61  3.000
 E6P  H22  C45  C13  107.48  3.000
 E6P  O47  C45  C13  111.38  3.000
 E6P  C49  C45  C13  111.12  3.000
 E6P  H24  C49  H23  106.23  3.000
 E6P  H24  C49  N52  112.12  3.000
 E6P  H23  C49  N52  108.86  3.000
 E6P  H24  C49  C45  109.80  3.000
 E6P  H23  C49  C45  108.05  3.000
 E6P  N52  C49  C45  111.56  3.000
 E6P  H26  C54  H25  105.59  3.000
 E6P  H26  C54  N52  107.62  3.000
 E6P  H25  C54  N52  113.18  3.000
 E6P  H26  C54  C57  108.37  3.000
 E6P  H25  C54  C57  108.46  3.000
 E6P  N52  C54  C57  113.24  3.000
 E6P  C65  C57  C58  118.77  3.000
 E6P  C65  C57  C54  119.68  3.000
 E6P  C58  C57  C54  121.54  3.000
 E6P  H27  C58  C60  119.88  3.000
 E6P  H27  C58  C57  118.41  3.000
 E6P  C60  C58  C57  121.69  3.000
 E6P  C67  C60  C61  121.15  3.000
 E6P  C61  C60  C58  118.59  3.000
 E6P  C67  C60  C58  120.24  3.000
 E6P  H28  C61  C63  119.82  3.000
 E6P  H28  C61  C60  119.78  3.000
 E6P  C63  C61  C60  120.40  3.000
 E6P  H29  C63  C65  119.91  3.000
 E6P  H29  C63  C61  119.82  3.000
 E6P  C65  C63  C61  120.26  3.000
 E6P  H30  C65  C63  119.86  3.000
 E6P  H30  C65  C57  119.87  3.000
 E6P  C63  C65  C57  120.28  3.000
 E6P  H31  C67  C73  107.74  3.000
 E6P  H31  C67  C69  107.92  3.000
 E6P  C73  C67  C69  110.81  3.000
 E6P  H31  C67  C60  107.65  3.000
 E6P  C69  C67  C60  110.46  3.000
 E6P  C73  C67  C60  112.07  3.000
 E6P  H34  C69  H33  107.93  3.000
 E6P  H34  C69  H32  107.81  3.000
 E6P  H33  C69  H32  107.74  3.000
 E6P  H34  C69  C67  110.88  3.000
 E6P  H33  C69  C67  111.10  3.000
 E6P  H32  C69  C67  111.24  3.000
 E6P  C10  C7   C8   119.49  3.000
 E6P  C8   C7   C5   120.20  3.000
 E6P  C10  C7   C5   120.23  3.000
 E6P  H37  C73  H36  107.48  3.000
 E6P  H37  C73  H35  107.85  3.000
 E6P  H36  C73  H35  107.78  3.000
 E6P  H37  C73  C67  111.42  3.000
 E6P  H36  C73  C67  110.57  3.000
 E6P  H35  C73  C67  111.57  3.000
 E6P  H38  N11  C13  116.14  3.000
 E6P  H38  N11  C10  117.87  3.000
 E6P  C13  N11  C10  125.70  3.000
 E6P  C4   N3   C2   118.38  3.000
 E6P  H39  N39  C36  117.62  3.000
 E6P  H39  N39  C4   115.98  3.000
 E6P  C36  N39  C4   124.82  3.000
 E6P  H40  N52  C54  108.88  3.000
 E6P  H40  N52  C49  109.32  3.000
 E6P  C54  N52  C49  114.00  3.000
 E6P  C27  O26  C23  114.63  3.000
 E6P  H42  O47  C45  108.98  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
 E6P  CONST_01  C5   C7   C8   C2      0.00   0.0  0
 E6P  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 E6P  CONST_03  C8   C7   C5   C4      0.00   0.0  0
 E6P  CONST_04  C8   C2   N3   C4      0.00   0.0  0
 E6P  CONST_05  C61  C60  C58  C57     0.00   0.0  0
 E6P  CONST_06  C61  C63  C65  C57     0.00   0.0  0
 E6P  CONST_07  C63  C61  C60  C58     0.00   0.0  0
 E6P  CONST_08  C63  C65  C57  C58     0.00   0.0  0
 E6P  CONST_09  C65  C63  C61  C60     0.00   0.0  0
 E6P  CONST_10  C65  C57  C58  C60     0.00   0.0  0
 E6P  CONST_11  N3   C2   C8   C7      0.00   0.0  0
 E6P  CONST_12  N3   C4   C5   C7      0.00   0.0  0
 E6P  CONST_13  C7   C10  N11  C13   180.00   0.0  0
 E6P  CONST_14  C36  N39  C4   C5      0.00   0.0  0
 E6P  CONST_15  N3   C4   N39  C36   180.00   0.0  0
 E6P  CONST_16  CL1  C2   N3   C4    180.00   0.0  0
 E6P  CONST_17  C60  C58  C57  C54   180.00   0.0  0
 E6P  CONST_18  C63  C65  C57  C54   180.00   0.0  0
 E6P  CONST_19  C67  C60  C58  C57   180.00   0.0  0
 E6P  CONST_20  C67  C60  C61  C63   180.00   0.0  0
 E6P  CONST_21  CL1  C2   C8   C7    180.00   0.0  0
 E6P  CONST_22  O77  C10  N11  C13     0.00   0.0  0
 E6P  CONST_23  H2   C8   C7   C5    180.00   0.0  0
 E6P  CONST_24  H1   C5   C7   C8    180.00   0.0  0
 E6P  CONST_25  H29  C63  C65  C57   180.00   0.0  0
 E6P  CONST_26  H28  C61  C60  C58   180.00   0.0  0
 E6P  CONST_27  H30  C65  C57  C58   180.00   0.0  0
 E6P  CONST_28  H27  C58  C60  C61   180.00   0.0  0
 E6P  CONST_29  H38  N11  C10  C7      0.00   0.0  0
 E6P  CONST_30  H39  N39  C4   C5    180.00   0.0  0
 E6P  Var_01    C33  C36  N39  C4     78.49  30.0  1
 E6P  Var_02    N11  C10  C7   C5     40.49  30.0  1
 E6P  Var_03    O26  C23  C20  C18    55.40  30.0  1
 E6P  Var_04    C30  C27  O26  C23   163.96  30.0  1
 E6P  Var_05    C36  C33  C30  C27    79.40  30.0  1
 E6P  Var_06    N39  C36  C33  C30  -179.63  30.0  1
 E6P  Var_07    O26  C27  C30  C33    68.26  30.0  1
 E6P  Var_08    C73  C67  C60  C58    57.62  30.0  2
 E6P  Var_09    N52  C54  C57  C58    14.70  30.0  2
 E6P  Var_10    C57  C54  N52  C49    77.59  30.0  2
 E6P  Var_11    H35  C73  C67  C60    57.85  30.0  3
 E6P  Var_12    H32  C69  C67  C60   -58.08  30.0  3
 E6P  Var_13    C54  N52  C49  C45  -164.34  30.0  2

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
 E6P  chir_01  C18  C41  C15  C20  negativ
 E6P  chir_02  C13  N11  C45  C15  positiv
 E6P  chir_03  C45  O47  C13  C49  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
 E6P  plan-1  C2   0.020
 E6P  plan-1  C4   0.020
 E6P  plan-1  C5   0.020
 E6P  plan-1  C8   0.020
 E6P  plan-1  C10  0.020
 E6P  plan-1  C7   0.020
 E6P  plan-1  N3   0.020
 E6P  plan-1  N39  0.020
 E6P  plan-1  CL1  0.020
 E6P  plan-1  H1   0.020
 E6P  plan-1  H2   0.020
 E6P  plan-2  C54  0.020
 E6P  plan-2  C57  0.020
 E6P  plan-2  C58  0.020
 E6P  plan-2  C60  0.020
 E6P  plan-2  C61  0.020
 E6P  plan-2  C63  0.020
 E6P  plan-2  C65  0.020
 E6P  plan-2  C67  0.020
 E6P  plan-2  H27  0.020
 E6P  plan-2  H28  0.020
 E6P  plan-2  H29  0.020
 E6P  plan-2  H30  0.020
 E6P  plan-3  C10  0.020
 E6P  plan-3  C13  0.020
 E6P  plan-3  C7   0.020
 E6P  plan-3  N11  0.020
 E6P  plan-3  O77  0.020
 E6P  plan-3  H38  0.020
 E6P  plan-4  C4   0.020
 E6P  plan-4  C36  0.020
 E6P  plan-4  N39  0.020
 E6P  plan-4  H39  0.020

