# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 09:57:55 2022
#   Inital geometry file: a 203 line input string
#   Ligand name: 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CNC(=O)CC[C@H](NC(=O)C[C@@H]3CCC[C@H]3C(=O)c4ccc(CC(O)=O)cc4)C(O)=O)O2
#
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
 L6M  L6M  5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine  ligand  80  45  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L6M
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
 L6M  C13  C  CH2    0  -0.578   -5.1899  -35.0222  24.6890
 L6M  C17  C  CH1    0   0.022   -9.0588  -37.5249  24.8450
 L6M  C21  C  CH2    0  -0.549  -10.5149  -38.1401  23.0924
 L6M  C22  C  CH1    0   0.218  -11.1907  -38.3814  24.4355
 L6M  C24  C  CR16   0   0.099  -12.6861  -36.4724  24.6496
 L6M  C26  C  CR6    0   0.592  -13.6447  -38.6691  24.5792
 L6M  C28  C  CR6    0   0.513  -15.0116  -36.8094  24.8522
 L6M  C02  C  C      0   0.411    1.5995  -33.7398  21.7331
 L6M  C03  C  CH1    0  -0.447    1.0744  -35.0608  22.2217
 L6M  C04  C  CH1    0  -0.200   -0.0579  -35.6791  21.4048
 L6M  C05  C  CH2    0  -0.556   -1.3908  -34.9169  21.4192
 L6M  C08  C  CH1    0  -0.198   -2.6902  -34.7025  24.9759
 L6M  C09  C  C      0   0.421   -1.4809  -34.9847  25.9161
 L6M  C12  C  CH2    0  -0.450   -3.9481  -35.4091  25.4786
 L6M  C14  C  C      0   0.563   -6.4798  -35.5526  25.2801
 L6M  C16  C  CH2    0  -0.338   -8.8402  -36.0138  24.7804
 L6M  C19  C  CH1    0  -0.006   -9.0425  -38.2006  23.4751
 L6M  C25  C  CR16   0  -0.475  -13.9020  -35.9111  24.7912
 L6M  C33  C  CH2    0  -0.444   -0.1064  -37.1002  21.9729
 L6M  C34  C  CH2    0  -0.436    1.3637  -37.4766  22.2378
 L6M  C35  C  CH2    0  -0.428    2.1579  -36.1538  22.1856
 L6M  C36  C  C      0  -0.032    2.3802  -32.8939  22.6756
 L6M  C37  C  C1     0  -0.284    2.3888  -33.1053  24.0547
 L6M  C38  C  C1     0  -0.293    3.1473  -32.2979  24.8881
 L6M  C39  C  C      0   0.171    3.9229  -31.2575  24.3820
 L6M  C40  C  CH2    0  -0.682    4.7263  -30.3884  25.2910
 L6M  C41  C  C      0   0.419    4.0215  -29.0527  25.6764
 L6M  C44  C  C1     0  -0.290    3.9055  -31.0455  23.0020
 L6M  C45  C  C1     0  -0.258    3.1504  -31.8442  22.1654
 L6M  N07  N  NH1    0  -0.612   -2.4477  -35.0518  23.5957
 L6M  N15  N  NH1    0  -0.639   -7.4957  -35.6608  24.4001
 L6M  N23  N  NR6    0  -0.558  -12.5266  -37.8140  24.5580
 L6M  N27  N  N      0  -0.539  -14.8634  -38.1143  24.7470
 L6M  O01  O  O      0  -0.407    1.4527  -33.3948  20.5757
 L6M  O10  O  O      0  -0.601   -1.6295  -34.5735  27.0822
 L6M  O11  O  OC    -1  -0.581   -0.4962  -35.5852  25.4475
 L6M  O18  O  O2     0  -0.501  -10.3481  -37.7867  25.3958
 L6M  O20  O  OH1    0  -0.667   -8.5913  -39.5237  23.6550
 L6M  O31  O  O      0  -0.490   -6.6089  -35.8219  26.4652
 L6M  O32  O  O      0  -0.509   -1.3065  -33.1799  23.0636
 L6M  O42  O  O      0  -0.589    3.1837  -28.6069  24.8737
 L6M  O43  O  OC    -1  -0.605    4.3969  -28.5414  26.7472
 L6M  H1   H  HCH2   0   0.269   -5.2776  -33.9296  24.6626
 L6M  H2   H  HCH2   0   0.255   -5.1037  -35.3371  23.6466
 L6M  H3   H  HCH1   0   0.253   -8.3020  -37.9673  25.4998
 L6M  H4   H  HCH2   0   0.279  -10.8000  -38.8778  22.3418
 L6M  H5   H  HCH2   0   0.263  -10.7654  -37.1528  22.6949
 L6M  H6   H  HCH1   0   0.262  -11.2974  -39.4477  24.6310
 L6M  H7   H  HCR6   0   0.321  -11.7927  -35.8656  24.6107
 L6M  H8   H  HCH1   0   0.285    0.7379  -34.9773  23.2572
 L6M  H10  H  HCH1   0   0.236    0.2645  -35.7430  20.3607
 L6M  H12  H  HCH2   0   0.256   -1.3459  -34.1029  20.6951
 L6M  H13  H  HCH2   0   0.251   -2.1894  -35.5892  21.0948
 L6M  H14  H  HCH1   0   0.235   -2.8775  -33.6251  25.0137
 L6M  H15  H  HCH2   0   0.244   -4.0806  -35.1479  26.5266
 L6M  H16  H  HCH2   0   0.229   -3.8040  -36.4944  25.4408
 L6M  H17  H  HCH2   0   0.259   -9.5190  -35.5616  24.0543
 L6M  H18  H  HCH2   0   0.263   -9.0742  -35.5781  25.7529
 L6M  H19  H  HCH1   0   0.244   -8.4117  -37.6568  22.7620
 L6M  H20  H  HCR6   0   0.285  -14.0208  -34.8409  24.8684
 L6M  H21  H  HCH2   0   0.218   -0.6664  -37.1029  22.9102
 L6M  H22  H  HCH2   0   0.233   -0.6079  -37.7941  21.2968
 L6M  H23  H  HCH2   0   0.232    1.4741  -37.9623  23.2074
 L6M  H24  H  HCH2   0   0.231    1.7372  -38.1773  21.4909
 L6M  H25  H  HCH2   0   0.232    2.7274  -36.0852  21.2555
 L6M  H26  H  HCH2   0   0.244    2.8686  -36.0531  23.0059
 L6M  H27  H  H      0   0.246    1.7997  -33.8952  24.5022
 L6M  H28  H  H      0   0.247    3.1369  -32.4842  25.9556
 L6M  H29  H  HCH2   0   0.234    4.9964  -30.9326  26.1980
 L6M  H30  H  HCH2   0   0.248    5.6683  -30.1182  24.8014
 L6M  H31  H  H      0   0.242    4.5073  -30.2510  22.5780
 L6M  H32  H  H      0   0.249    3.1659  -31.6625  21.0985
 L6M  H33  H  HNH1   0   0.391   -2.6639  -35.9941  23.3097
 L6M  H34  H  HNH1   0   0.404   -7.3262  -35.4266  23.4355
 L6M  H35  H  HNH2   0   0.401  -17.0298  -36.9468  25.0635
 L6M  H36  H  HNH2   0   0.413  -16.4110  -35.3369  25.1037
 L6M  H38  H  HOH1   0   0.452   -8.6786  -39.9909  22.8178
 L6M  N29  N  NH2    0  -0.809  -16.2412  -36.3239  25.0205
 L6M  C06  C  C      0   0.527   -1.7087  -34.3002  22.7652
 L6M  O30  O  O      0  -0.509  -13.4832  -39.8738  24.4433

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
 L6M  C13  C12  single    1.522  0.020  1.522
 L6M  C13  C14  single    1.515  0.020  1.515
 L6M  C17  C16  single    1.528  0.020  1.528
 L6M  C17  C19  single    1.528  0.020  1.528
 L6M  C17  O18  single    1.426  0.020  1.426
 L6M  C21  C22  single    1.523  0.020  1.523
 L6M  C21  C19  single    1.523  0.020  1.523
 L6M  C22  N23  single    1.457  0.020  1.457
 L6M  C22  O18  single    1.409  0.020  1.409
 L6M  C24  C25  double    1.347  0.020  1.347
 L6M  C24  N23  single    1.354  0.020  1.354
 L6M  C26  N23  single    1.408  0.020  1.408
 L6M  C26  N27  single    1.350  0.020  1.350
 L6M  C26  O30  double    1.223  0.020  1.223
 L6M  C28  C25  single    1.429  0.020  1.429
 L6M  C28  N27  double    1.317  0.020  1.317
 L6M  C28  N29  single    1.333  0.020  1.333
 L6M  C02  C03  single    1.503  0.020  1.503
 L6M  C02  C36  single    1.488  0.020  1.488
 L6M  C02  O01  double    1.217  0.020  1.217
 L6M  C03  C35  single    1.540  0.020  1.540
 L6M  C04  C05  single    1.535  0.020  1.535
 L6M  C04  C33  single    1.531  0.020  1.531
 L6M  C05  C06  single    1.514  0.020  1.514
 L6M  C06  N07  single    1.342  0.020  1.342
 L6M  C06  O32  double    1.227  0.020  1.227
 L6M  C08  C09  single    1.558  0.020  1.558
 L6M  C08  C12  single    1.528  0.020  1.528
 L6M  C08  N07  single    1.444  0.020  1.444
 L6M  C09  O10  deloc     1.245  0.020  1.245
 L6M  C09  O11  deloc     1.245  0.020  1.245
 L6M  C14  N15  single    1.348  0.020  1.348
 L6M  C14  O31  double    1.222  0.020  1.222
 L6M  C16  N15  single    1.441  0.020  1.441
 L6M  C19  O20  single    1.409  0.020  1.409
 L6M  C33  C34  single    1.540  0.020  1.540
 L6M  C34  C35  single    1.544  0.020  1.544
 L6M  C36  C37  aromatic  1.395  0.020  1.395
 L6M  C36  C45  aromatic  1.398  0.020  1.398
 L6M  C37  C38  aromatic  1.386  0.020  1.386
 L6M  C38  C39  aromatic  1.393  0.020  1.393
 L6M  C39  C40  single    1.492  0.020  1.492
 L6M  C39  C44  aromatic  1.396  0.020  1.396
 L6M  C40  C41  single    1.559  0.020  1.559
 L6M  C41  O42  deloc     1.243  0.020  1.243
 L6M  C41  O43  deloc     1.245  0.020  1.245
 L6M  C44  C45  aromatic  1.381  0.020  1.381
 L6M  C13  H1   single    0.970  0.020  1.090
 L6M  C13  H2   single    0.970  0.020  1.090
 L6M  C17  H3   single    0.970  0.020  1.090
 L6M  C21  H4   single    0.970  0.020  1.090
 L6M  C21  H5   single    0.970  0.020  1.090
 L6M  C22  H6   single    0.970  0.020  1.090
 L6M  C24  H7   single    0.930  0.020  1.080
 L6M  C03  H8   single    0.970  0.020  1.090
 L6M  C04  H10  single    0.970  0.020  1.090
 L6M  C05  H12  single    0.970  0.020  1.090
 L6M  C05  H13  single    0.970  0.020  1.090
 L6M  C08  H14  single    0.970  0.020  1.090
 L6M  C12  H15  single    0.970  0.020  1.090
 L6M  C12  H16  single    0.970  0.020  1.090
 L6M  C16  H17  single    0.970  0.020  1.090
 L6M  C16  H18  single    0.970  0.020  1.090
 L6M  C19  H19  single    0.970  0.020  1.090
 L6M  C25  H20  single    0.930  0.020  1.080
 L6M  C33  H21  single    0.970  0.020  1.090
 L6M  C33  H22  single    0.970  0.020  1.090
 L6M  C34  H23  single    0.970  0.020  1.090
 L6M  C34  H24  single    0.970  0.020  1.090
 L6M  C35  H25  single    0.970  0.020  1.090
 L6M  C35  H26  single    0.970  0.020  1.090
 L6M  C37  H27  single    0.930  0.020  1.080
 L6M  C38  H28  single    0.930  0.020  1.080
 L6M  C40  H29  single    0.970  0.020  1.090
 L6M  C40  H30  single    0.970  0.020  1.090
 L6M  C44  H31  single    0.930  0.020  1.080
 L6M  C45  H32  single    0.930  0.020  1.080
 L6M  N07  H33  single    0.860  0.020  1.020
 L6M  N15  H34  single    0.860  0.020  1.020
 L6M  N29  H35  single    0.860  0.020  1.020
 L6M  N29  H36  single    0.860  0.020  1.020
 L6M  O20  H38  single    0.850  0.020  0.980
 L6M  C03  C04  single    1.527  0.020  1.527

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
 L6M  H2   C13  H1   105.70  3.000
 L6M  H2   C13  C14  109.79  3.000
 L6M  H1   C13  C14  106.87  3.000
 L6M  H2   C13  C12  110.95  3.000
 L6M  H1   C13  C12  109.34  3.000
 L6M  C14  C13  C12  113.79  3.000
 L6M  H3   C17  O18  108.66  3.000
 L6M  H3   C17  C19  110.51  3.000
 L6M  O18  C17  C19  105.94  3.000
 L6M  H3   C17  C16  109.04  3.000
 L6M  O18  C17  C16  109.10  3.000
 L6M  C19  C17  C16  113.45  3.000
 L6M  H5   C21  H4   107.50  3.000
 L6M  H5   C21  C19  110.42  3.000
 L6M  H4   C21  C19  113.52  3.000
 L6M  H5   C21  C22  111.23  3.000
 L6M  H4   C21  C22  112.58  3.000
 L6M  C19  C21  C22  101.60  3.000
 L6M  H6   C22  O18  110.45  3.000
 L6M  H6   C22  N23  106.05  3.000
 L6M  O18  C22  N23  109.07  3.000
 L6M  H6   C22  C21  110.91  3.000
 L6M  O18  C22  C21  105.59  3.000
 L6M  N23  C22  C21  114.80  3.000
 L6M  H7   C24  N23  117.16  3.000
 L6M  H7   C24  C25  121.07  3.000
 L6M  N23  C24  C25  121.76  3.000
 L6M  O30  C26  N27  122.55  3.000
 L6M  O30  C26  N23  119.45  3.000
 L6M  N27  C26  N23  118.00  3.000
 L6M  N29  C28  N27  118.34  3.000
 L6M  N29  C28  C25  119.53  3.000
 L6M  N27  C28  C25  122.13  3.000
 L6M  O01  C02  C36  120.31  3.000
 L6M  O01  C02  C03  121.09  3.000
 L6M  C36  C02  C03  118.50  3.000
 L6M  H8   C03  C35  107.06  3.000
 L6M  H8   C03  C04  108.05  3.000
 L6M  C35  C03  C04  102.82  3.000
 L6M  C04  C03  C02  116.17  3.000
 L6M  H8   C03  C02  110.41  3.000
 L6M  C35  C03  C02  111.74  3.000
 L6M  H10  C04  C33  108.00  3.000
 L6M  H10  C04  C05  107.07  3.000
 L6M  C33  C04  C05  115.45  3.000
 L6M  H10  C04  C03  108.39  3.000
 L6M  C33  C04  C03  101.58  3.000
 L6M  C05  C04  C03  115.96  3.000
 L6M  H13  C05  H12  106.99  3.000
 L6M  H13  C05  C06  111.15  3.000
 L6M  H12  C05  C06  107.15  3.000
 L6M  H13  C05  C04  109.03  3.000
 L6M  H12  C05  C04  109.19  3.000
 L6M  C06  C05  C04  113.12  3.000
 L6M  H14  C08  N07  107.45  3.000
 L6M  H14  C08  C12  107.64  3.000
 L6M  N07  C08  C12  109.92  3.000
 L6M  H14  C08  C09  106.89  3.000
 L6M  N07  C08  C09  113.75  3.000
 L6M  C12  C08  C09  110.90  3.000
 L6M  O11  C09  O10  127.31  3.000
 L6M  O11  C09  C08  118.31  3.000
 L6M  O10  C09  C08  114.38  3.000
 L6M  H16  C12  H15  106.68  3.000
 L6M  H16  C12  C08  109.79  3.000
 L6M  H15  C12  C08  107.83  3.000
 L6M  H16  C12  C13  109.96  3.000
 L6M  H15  C12  C13  109.84  3.000
 L6M  C08  C12  C13  112.56  3.000
 L6M  O31  C14  N15  122.39  3.000
 L6M  O31  C14  C13  123.06  3.000
 L6M  N15  C14  C13  114.52  3.000
 L6M  H18  C16  H17  107.10  3.000
 L6M  H18  C16  N15  109.72  3.000
 L6M  H17  C16  N15  107.64  3.000
 L6M  H18  C16  C17  109.06  3.000
 L6M  H17  C16  C17  110.41  3.000
 L6M  N15  C16  C17  112.76  3.000
 L6M  H19  C19  O20  111.37  3.000
 L6M  H19  C19  C21  111.91  3.000
 L6M  O20  C19  C21  112.27  3.000
 L6M  H19  C19  C17  111.71  3.000
 L6M  O20  C19  C17  107.71  3.000
 L6M  C21  C19  C17  101.39  3.000
 L6M  H20  C25  C28  122.32  3.000
 L6M  H20  C25  C24  121.34  3.000
 L6M  C28  C25  C24  116.33  3.000
 L6M  H22  C33  H21  107.14  3.000
 L6M  H22  C33  C34  112.95  3.000
 L6M  H21  C33  C34  109.95  3.000
 L6M  H22  C33  C04  112.02  3.000
 L6M  H21  C33  C04  109.70  3.000
 L6M  C34  C33  C04  105.09  3.000
 L6M  H24  C34  H23  106.76  3.000
 L6M  H24  C34  C35  110.56  3.000
 L6M  H23  C34  C35  111.09  3.000
 L6M  H24  C34  C33  111.48  3.000
 L6M  H23  C34  C33  111.01  3.000
 L6M  C35  C34  C33  106.01  3.000
 L6M  H26  C35  H25  107.16  3.000
 L6M  H26  C35  C34  112.90  3.000
 L6M  H25  C35  C34  110.53  3.000
 L6M  H26  C35  C03  112.06  3.000
 L6M  H25  C35  C03  110.01  3.000
 L6M  C34  C35  C03  104.21  3.000
 L6M  C45  C36  C37  118.10  3.000
 L6M  C45  C36  C02  118.99  3.000
 L6M  C37  C36  C02  122.91  3.000
 L6M  H27  C37  C38  118.31  3.000
 L6M  H27  C37  C36  121.06  3.000
 L6M  C38  C37  C36  120.62  3.000
 L6M  H28  C38  C39  119.45  3.000
 L6M  H28  C38  C37  119.13  3.000
 L6M  C39  C38  C37  121.41  3.000
 L6M  C44  C39  C40  121.35  3.000
 L6M  C44  C39  C38  117.75  3.000
 L6M  C40  C39  C38  120.89  3.000
 L6M  H30  C40  H29  106.35  3.000
 L6M  H30  C40  C41  106.73  3.000
 L6M  H29  C40  C41  109.50  3.000
 L6M  H30  C40  C39  109.53  3.000
 L6M  H29  C40  C39  110.42  3.000
 L6M  C41  C40  C39  113.97  3.000
 L6M  O43  C41  O42  127.70  3.000
 L6M  O43  C41  C40  115.36  3.000
 L6M  O42  C41  C40  116.90  3.000
 L6M  H31  C44  C45  119.39  3.000
 L6M  H31  C44  C39  119.43  3.000
 L6M  C45  C44  C39  121.17  3.000
 L6M  H32  C45  C44  119.48  3.000
 L6M  H32  C45  C36  119.57  3.000
 L6M  C44  C45  C36  120.94  3.000
 L6M  H33  N07  C08  117.46  3.000
 L6M  H33  N07  C06  117.77  3.000
 L6M  C08  N07  C06  123.26  3.000
 L6M  H34  N15  C16  117.82  3.000
 L6M  H34  N15  C14  118.67  3.000
 L6M  C16  N15  C14  123.39  3.000
 L6M  C26  N23  C24  120.48  3.000
 L6M  C26  N23  C22  119.55  3.000
 L6M  C24  N23  C22  119.97  3.000
 L6M  C28  N27  C26  121.25  3.000
 L6M  C22  O18  C17  110.79  3.000
 L6M  H38  O20  C19  108.40  3.000
 L6M  H36  N29  H35  118.18  3.000
 L6M  H36  N29  C28  121.61  3.000
 L6M  H35  N29  C28  120.21  3.000
 L6M  O32  C06  N07  122.78  3.000
 L6M  O32  C06  C05  121.27  3.000
 L6M  N07  C06  C05  115.95  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
 L6M  CONST_01  C39  C38  C37  C36     0.00   0.0  0
 L6M  CONST_02  C39  C44  C45  C36     0.00   0.0  0
 L6M  CONST_03  C44  C45  C36  C37     0.00   0.0  0
 L6M  CONST_04  C44  C39  C38  C37     0.00   0.0  0
 L6M  CONST_05  C45  C36  C37  C38     0.00   0.0  0
 L6M  CONST_06  C45  C44  C39  C38     0.00   0.0  0
 L6M  CONST_07  N27  C26  N23  C22   180.00   0.0  0
 L6M  CONST_08  N27  C26  N23  C24     0.00   0.0  0
 L6M  CONST_09  C25  C28  N27  C26     0.00   0.0  0
 L6M  CONST_10  N23  C26  N27  C28     0.00   0.0  0
 L6M  CONST_11  C38  C37  C36  C02   180.00   0.0  0
 L6M  CONST_12  C44  C45  C36  C02   180.00   0.0  0
 L6M  CONST_13  C40  C39  C38  C37   180.00   0.0  0
 L6M  CONST_14  C45  C44  C39  C40   180.00   0.0  0
 L6M  CONST_15  O30  C26  N23  C22     0.00   0.0  0
 L6M  CONST_16  O30  C26  N23  C24   180.00   0.0  0
 L6M  CONST_17  N29  C28  N27  C26   180.00   0.0  0
 L6M  CONST_18  O30  C26  N27  C28   180.00   0.0  0
 L6M  CONST_19  H28  C38  C37  C36   180.00   0.0  0
 L6M  CONST_20  H31  C44  C45  C36   180.00   0.0  0
 L6M  CONST_21  H32  C45  C36  C37   180.00   0.0  0
 L6M  CONST_22  H27  C37  C38  C39   180.00   0.0  0
 L6M  CONST_23  H35  N29  C28  C25   180.00   0.0  0
 L6M  CONST_24  H36  N29  C28  C25     0.00   0.0  0
 L6M  CONST_25  C16  N15  C14  C13   180.00   0.0  0
 L6M  CONST_26  C08  N07  C06  C05   180.00   0.0  0
 L6M  CONST_27  O32  C06  N07  C08     0.00   0.0  0
 L6M  CONST_28  O31  C14  N15  C16     0.00   0.0  0
 L6M  CONST_29  H34  N15  C14  C13     0.00   0.0  0
 L6M  CONST_30  H33  N07  C06  C05     0.00   0.0  0
 L6M  Var_01    C33  C34  C35  C03    12.76  30.0  1
 L6M  Var_02    C35  C34  C33  C04    15.14  30.0  1
 L6M  Var_03    C37  C36  C02  C03   -15.36  30.0  2
 L6M  Var_04    C41  C40  C39  C38   -96.58  30.0  2
 L6M  Var_05    C14  N15  C16  C17   -86.02  30.0  3
 L6M  Var_06    N07  C06  C05  C04   -92.36  30.0  3
 L6M  Var_07    O42  C41  C40  C39   -26.19  30.0  3
 L6M  Var_08    C14  C13  C12  C08  -171.94  30.0  2
 L6M  Var_09    N15  C14  C13  C12  -156.90  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
 L6M  chir_01  C17  C16  C19  O18  positiv
 L6M  chir_02  C22  O18  N23  C21  negativ
 L6M  chir_03  C03  C02  C35  C04  positiv
 L6M  chir_04  C04  C05  C33  C03  positiv
 L6M  chir_05  C08  N07  C09  C12  positiv
 L6M  chir_06  C19  C17  C21  O20  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
 L6M  plan-1  C08  0.020
 L6M  plan-1  C09  0.020
 L6M  plan-1  O10  0.020
 L6M  plan-1  O11  0.020
 L6M  plan-2  C40  0.020
 L6M  plan-2  C41  0.020
 L6M  plan-2  O42  0.020
 L6M  plan-2  O43  0.020
 L6M  plan-3  C22  0.020
 L6M  plan-3  C24  0.020
 L6M  plan-3  C26  0.020
 L6M  plan-3  C28  0.020
 L6M  plan-3  C25  0.020
 L6M  plan-3  N23  0.020
 L6M  plan-3  N27  0.020
 L6M  plan-3  H7   0.020
 L6M  plan-3  H20  0.020
 L6M  plan-3  H35  0.020
 L6M  plan-3  H36  0.020
 L6M  plan-3  N29  0.020
 L6M  plan-3  O30  0.020
 L6M  plan-4  C02  0.020
 L6M  plan-4  C36  0.020
 L6M  plan-4  C37  0.020
 L6M  plan-4  C38  0.020
 L6M  plan-4  C39  0.020
 L6M  plan-4  C40  0.020
 L6M  plan-4  C44  0.020
 L6M  plan-4  C45  0.020
 L6M  plan-4  H27  0.020
 L6M  plan-4  H28  0.020
 L6M  plan-4  H31  0.020
 L6M  plan-4  H32  0.020
 L6M  plan-5  C02  0.020
 L6M  plan-5  C03  0.020
 L6M  plan-5  C36  0.020
 L6M  plan-5  O01  0.020
 L6M  plan-6  C13  0.020
 L6M  plan-6  C14  0.020
 L6M  plan-6  C16  0.020
 L6M  plan-6  N15  0.020
 L6M  plan-6  O31  0.020
 L6M  plan-6  H34  0.020
 L6M  plan-7  C05  0.020
 L6M  plan-7  C08  0.020
 L6M  plan-7  N07  0.020
 L6M  plan-7  O32  0.020
 L6M  plan-7  H33  0.020
 L6M  plan-7  C06  0.020

