# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 04:12:00 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-arabino-hexopyranosyl)-alpha-L-lyxo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6C[C@H](O)[C@@H](O)[C@H](C)O6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
#
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
 MAR  MAR  '(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-arabino-hexopyranosyl)-alpha-L-lyxo-hexopyranoside'  ligand  86  47  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MAR
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
 MAR  C1    C  CR16  0  -0.305   1.5671   0.6911  -7.4142
 MAR  C2    C  CR16  0  -0.213   2.8355   0.3500  -7.8521
 MAR  C3    C  CR16  0  -0.381   3.7036  -0.3419  -7.0306
 MAR  C4    C  CR6   0   0.407   3.3206  -0.7118  -5.7373
 MAR  O4    O  O2    0  -0.433   4.1319  -1.3822  -4.9258
 MAR  C5    C  CR66  0  -0.130   2.0313  -0.3659  -5.2697
 MAR  C6    C  CR6   0   0.418   1.5753  -0.7186  -3.9139
 MAR  O6    O  O     0  -0.461   2.2906  -1.3553  -3.1359
 MAR  C7    C  CR66  0  -0.223   0.2428  -0.2962  -3.4873
 MAR  C8    C  CR6   0   0.354  -0.1845  -0.5813  -2.1907
 MAR  O8    O  OH1   0  -0.612   0.5632  -1.2603  -1.3334
 MAR  C9    C  CR6   0  -0.033  -1.4727  -0.1692  -1.7565
 MAR  C10   C  CH1   0   0.009  -1.8493  -0.4221  -0.3124
 MAR  O10   O  O2    0  -0.505  -0.8664   0.1920   0.4995
 MAR  C11   C  CH2   0  -0.491  -3.2135   0.1538   0.0545
 MAR  C12   C  CT    0   0.124  -4.2553  -0.0085  -1.0438
 MAR  O12   O  OH1   0  -0.660  -5.4487   0.5477  -0.5451
 MAR  C13   C  C     0   0.385  -4.4728  -1.5019  -1.3342
 MAR  O13   O  O     0  -0.378  -4.0164  -2.0175  -2.3276
 MAR  C14   C  CH3   0  -0.765  -5.2860  -2.2756  -0.3331
 MAR  C15   C  CH2   0  -0.520  -3.7654   0.7403  -2.2773
 MAR  C16   C  CR6   0  -0.016  -2.3482   0.4112  -2.6442
 MAR  C17   C  CR6   0   0.341  -1.9140   0.7221  -3.9572
 MAR  O17   O  OH1   0  -0.612  -2.7814   1.3446  -4.7473
 MAR  C18   C  CR66  0  -0.201  -0.6287   0.3843  -4.3688
 MAR  C19   C  CR6   0   0.389  -0.1954   0.7162  -5.7117
 MAR  O19   O  O     0  -0.458  -0.9398   1.3052  -6.4975
 MAR  C20   C  CR66  0  -0.014   1.1708   0.3359  -6.1342
 MAR  C21   C  CH3   0  -0.448   5.4263  -1.7474  -5.3759
 MAR  C1'   C  CH1   0   0.273  -0.3523  -0.5780   1.5498
 MAR  C2'   C  CH2   0  -0.489   0.8839   0.1260   2.0820
 MAR  C3'   C  CH1   0  -0.074   0.5235   1.3773   2.8729
 MAR  N3'   N  NH2   0  -0.787   1.7239   1.9858   3.4140
 MAR  C4'   C  CH1   0   0.018  -0.4789   1.0052   3.9649
 MAR  O4'   O  O2    0  -0.503   0.0893   0.1145   4.9047
 MAR  C5'   C  CH1   0   0.031  -1.6920   0.3497   3.3043
 MAR  O5'   O  O2    0  -0.505  -1.3055  -0.7946   2.5543
 MAR  C6'   C  CH3   0  -0.697  -2.7520  -0.1001   4.2875
 MAR  CB1   C  CH1   0   0.267   0.0176   0.4922   6.2460
 MAR  CB2   C  CH2   0  -0.528   0.1998  -0.7491   7.1038
 MAR  CB3   C  CH1   0   0.038   1.6345  -1.2657   7.0718
 MAR  OB3   O  OH1   0  -0.671   1.8234  -2.3250   7.9817
 MAR  CB4   C  CH1   0   0.040   2.5677  -0.1294   7.4468
 MAR  OB4   O  OH1   0  -0.671   3.8953  -0.5865   7.3399
 MAR  CB5   C  CH1   0   0.004   2.3174   1.0572   6.5053
 MAR  OB5   O  O2    0  -0.504   0.9577   1.4737   6.5779
 MAR  CB6   C  CH3   0  -0.709   3.1619   2.2678   6.8478
 MAR  H1    H  HCR6  0   0.273   0.8940   1.2309  -8.0639
 MAR  H2    H  HCR6  0   0.281   3.1553   0.6247  -8.8480
 MAR  H3    H  HCR6  0   0.303   4.6845  -0.5927  -7.4082
 MAR  HO8   H  HOH1  0   0.484   1.4089  -1.4755  -1.8042
 MAR  H10   H  HCH1  0   0.245  -1.8514  -1.5088  -0.1447
 MAR  H111  H  HCH2  0   0.270  -3.1015   1.2269   0.2339
 MAR  H112  H  HCH2  0   0.265  -3.5550  -0.2953   0.9890
 MAR  HO12  H  HOH1  0   0.457  -6.1078   0.5705  -1.2482
 MAR  H141  H  HCH3  0   0.263  -5.1093  -3.3429  -0.4479
 MAR  H142  H  HCH3  0   0.257  -5.0762  -1.9821   0.6947
 MAR  H143  H  HCH3  0   0.278  -6.3477  -2.0856  -0.5037
 MAR  H151  H  HCH2  0   0.288  -3.8485   1.8134  -2.0747
 MAR  H152  H  HCH2  0   0.273  -4.4228   0.5411  -3.1268
 MAR  HO17  H  HOH1  0   0.486  -2.3349   1.4969  -5.6137
 MAR  H211  H  HCH3  0   0.269   5.8854  -2.2920  -4.5554
 MAR  H212  H  HCH3  0   0.239   5.3829  -2.3969  -6.2525
 MAR  H213  H  HCH3  0   0.239   6.0384  -0.8729  -5.6062
 MAR  H1'   H  HCH1  0   0.231  -0.0962  -1.5799   1.1890
 MAR  H2'1  H  HCH2  0   0.240   1.4263  -0.5626   2.7337
 MAR  H2'2  H  HCH2  0   0.246   1.5473   0.3672   1.2483
 MAR  H3'   H  HCH1  0   0.211  -0.0203   2.0653   2.2076
 MAR  HN'1  H  HNH2  0   0.345   2.2725   2.3652   2.6515
 MAR  HN'2  H  HNH2  0   0.344   1.4762   2.7764   3.9969
 MAR  H4'   H  HCH1  0   0.238  -0.8212   1.9253   4.4596
 MAR  H5'   H  HCH1  0   0.217  -2.1410   1.1035   2.6435
 MAR  H6'1  H  HCH3  0   0.242  -3.6047  -0.5287   3.7593
 MAR  H6'2  H  HCH3  0   0.231  -2.3719  -0.8503   4.9810
 MAR  H6'3  H  HCH3  0   0.231  -3.1177   0.7501   4.8641
 MAR  HB1   H  HCH1  0   0.225  -0.9540   0.9536   6.4636
 MAR  HB21  H  HCH2  0   0.241  -0.0563  -0.4905   8.1352
 MAR  HB22  H  HCH2  0   0.250  -0.5006  -1.5260   6.7847
 MAR  HB3   H  HCH1  0   0.205   1.8832  -1.5863   6.0491
 MAR  HOB3  H  HOH1  0   0.450   1.2602  -3.0561   7.7089
 MAR  HB4   H  HCH1  0   0.202   2.3367   0.1829   8.4787
 MAR  HOB4  H  HOH1  0   0.452   4.4717   0.0427   7.7825
 MAR  HB5   H  HCH1  0   0.230   2.5486   0.7466   5.4803
 MAR  HB61  H  HCH3  0   0.245   2.9338   3.0926   6.1719
 MAR  HB62  H  HCH3  0   0.226   2.9873   2.6069   7.8714
 MAR  HB63  H  HCH3  0   0.227   4.2246   2.0525   6.7357

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
 MAR  C1   C2    aromatic  1.384  0.020  1.384
 MAR  C1   C20   aromatic  1.386  0.020  1.386
 MAR  C1   H1    single    0.930  0.020  1.080
 MAR  C2   C3    aromatic  1.381  0.020  1.381
 MAR  C2   H2    single    0.930  0.020  1.080
 MAR  C3   C4    aromatic  1.399  0.020  1.399
 MAR  C3   H3    single    0.930  0.020  1.080
 MAR  C4   O4    single    1.329  0.020  1.329
 MAR  C4   C5    aromatic  1.414  0.020  1.414
 MAR  O4   C21   single    1.418  0.020  1.418
 MAR  C5   C6    single    1.473  0.020  1.473
 MAR  C5   C20   aromatic  1.407  0.020  1.407
 MAR  C6   O6    double    1.234  0.020  1.234
 MAR  C6   C7    single    1.461  0.020  1.461
 MAR  C7   C8    aromatic  1.395  0.020  1.395
 MAR  C7   C18   aromatic  1.414  0.020  1.414
 MAR  C8   O8    single    1.325  0.020  1.325
 MAR  C8   C9    aromatic  1.421  0.020  1.421
 MAR  O8   HO8   single    0.850  0.020  0.980
 MAR  C9   C10   single    1.514  0.020  1.514
 MAR  C9   C16   aromatic  1.375  0.020  1.375
 MAR  C10  O10   single    1.415  0.020  1.415
 MAR  C10  C11   single    1.526  0.020  1.526
 MAR  C10  H10   single    0.970  0.020  1.090
 MAR  O10  C1'   single    1.400  0.020  1.400
 MAR  C11  C12   single    1.522  0.020  1.522
 MAR  C11  H111  single    0.970  0.020  1.090
 MAR  C11  H112  single    0.970  0.020  1.090
 MAR  C12  O12   single    1.408  0.020  1.408
 MAR  C12  C13   single    1.537  0.020  1.537
 MAR  C12  C15   single    1.524  0.020  1.524
 MAR  O12  HO12  single    0.850  0.020  0.980
 MAR  C13  O13   double    1.209  0.020  1.209
 MAR  C13  C14   single    1.504  0.020  1.504
 MAR  C14  H141  single    0.970  0.020  1.090
 MAR  C14  H142  single    0.970  0.020  1.090
 MAR  C14  H143  single    0.970  0.020  1.090
 MAR  C15  C16   single    1.500  0.020  1.500
 MAR  C15  H151  single    0.970  0.020  1.090
 MAR  C15  H152  single    0.970  0.020  1.090
 MAR  C16  C17   aromatic  1.418  0.020  1.418
 MAR  C17  O17   single    1.328  0.020  1.328
 MAR  C17  C18   aromatic  1.391  0.020  1.391
 MAR  O17  HO17  single    0.850  0.020  0.980
 MAR  C18  C19   single    1.450  0.020  1.450
 MAR  C19  O19   double    1.232  0.020  1.232
 MAR  C19  C20   single    1.480  0.020  1.480
 MAR  C21  H211  single    0.970  0.020  1.090
 MAR  C21  H212  single    0.970  0.020  1.090
 MAR  C21  H213  single    0.970  0.020  1.090
 MAR  C1'  C2'   single    1.519  0.020  1.519
 MAR  C1'  O5'   single    1.402  0.020  1.402
 MAR  C1'  H1'   single    0.970  0.020  1.090
 MAR  C2'  C3'   single    1.523  0.020  1.523
 MAR  C2'  H2'1  single    0.970  0.020  1.090
 MAR  C2'  H2'2  single    0.970  0.020  1.090
 MAR  C3'  N3'   single    1.451  0.020  1.451
 MAR  C3'  C4'   single    1.528  0.020  1.528
 MAR  C3'  H3'   single    0.970  0.020  1.090
 MAR  N3'  HN'1  single    0.890  0.020  1.040
 MAR  N3'  HN'2  single    0.890  0.020  1.040
 MAR  C4'  O4'   single    1.414  0.020  1.414
 MAR  C4'  C5'   single    1.529  0.020  1.529
 MAR  C4'  H4'   single    0.970  0.020  1.090
 MAR  O4'  CB1   single    1.395  0.020  1.395
 MAR  C5'  O5'   single    1.422  0.020  1.422
 MAR  C5'  C6'   single    1.514  0.020  1.514
 MAR  C5'  H5'   single    0.970  0.020  1.090
 MAR  C6'  H6'1  single    0.970  0.020  1.090
 MAR  C6'  H6'2  single    0.970  0.020  1.090
 MAR  C6'  H6'3  single    0.970  0.020  1.090
 MAR  CB1  CB2   single    1.520  0.020  1.520
 MAR  CB1  OB5   single    1.399  0.020  1.399
 MAR  CB1  HB1   single    0.970  0.020  1.090
 MAR  CB2  CB3   single    1.525  0.020  1.525
 MAR  CB2  HB21  single    0.970  0.020  1.090
 MAR  CB2  HB22  single    0.970  0.020  1.090
 MAR  CB3  OB3   single    1.409  0.020  1.409
 MAR  CB3  CB4   single    1.517  0.020  1.517
 MAR  CB3  HB3   single    0.970  0.020  1.090
 MAR  OB3  HOB3  single    0.850  0.020  0.980
 MAR  CB4  OB4   single    1.408  0.020  1.408
 MAR  CB4  CB5   single    1.535  0.020  1.535
 MAR  CB4  HB4   single    0.970  0.020  1.090
 MAR  OB4  HOB4  single    0.850  0.020  0.980
 MAR  CB5  OB5   single    1.424  0.020  1.424
 MAR  CB5  CB6   single    1.515  0.020  1.515
 MAR  CB5  HB5   single    0.970  0.020  1.090
 MAR  CB6  HB61  single    0.970  0.020  1.090
 MAR  CB6  HB62  single    0.970  0.020  1.090
 MAR  CB6  HB63  single    0.970  0.020  1.090

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
 MAR  H1    C1   C20   120.35  3.000
 MAR  H1    C1   C2    120.26  3.000
 MAR  C20   C1   C2    119.39  3.000
 MAR  H2    C2   C3    119.29  3.000
 MAR  H2    C2   C1    119.97  3.000
 MAR  C3    C2   C1    120.74  3.000
 MAR  H3    C3   C4    120.68  3.000
 MAR  H3    C3   C2    118.62  3.000
 MAR  C4    C3   C2    120.69  3.000
 MAR  C5    C4   O4    118.55  3.000
 MAR  C5    C4   C3    119.38  3.000
 MAR  O4    C4   C3    122.06  3.000
 MAR  C21   O4   C4    119.56  3.000
 MAR  C20   C5   C6    119.70  3.000
 MAR  C20   C5   C4    118.44  3.000
 MAR  C6    C5   C4    121.86  3.000
 MAR  C7    C6   O6    119.58  3.000
 MAR  C7    C6   C5    118.79  3.000
 MAR  O6    C6   C5    121.63  3.000
 MAR  C18   C7   C8    119.28  3.000
 MAR  C18   C7   C6    121.27  3.000
 MAR  C8    C7   C6    119.45  3.000
 MAR  C9    C8   O8    117.56  3.000
 MAR  C9    C8   C7    120.18  3.000
 MAR  O8    C8   C7    122.24  3.000
 MAR  HO8   O8   C8    106.58  3.000
 MAR  C16   C9   C10   121.86  3.000
 MAR  C16   C9   C8    120.16  3.000
 MAR  C10   C9   C8    117.96  3.000
 MAR  H10   C10  C11   109.56  3.000
 MAR  H10   C10  O10   110.04  3.000
 MAR  C11   C10  O10   108.62  3.000
 MAR  H10   C10  C9    108.13  3.000
 MAR  C11   C10  C9    112.88  3.000
 MAR  O10   C10  C9    107.58  3.000
 MAR  C1'   O10  C10   116.54  3.000
 MAR  H112  C11  H111  107.18  3.000
 MAR  H112  C11  C12   111.08  3.000
 MAR  H111  C11  C12   107.04  3.000
 MAR  H112  C11  C10   109.28  3.000
 MAR  H111  C11  C10   108.56  3.000
 MAR  C12   C11  C10   113.46  3.000
 MAR  C15   C12  C13   111.71  3.000
 MAR  C15   C12  O12   111.42  3.000
 MAR  C13   C12  O12   109.32  3.000
 MAR  C15   C12  C11   108.15  3.000
 MAR  C13   C12  C11   109.68  3.000
 MAR  O12   C12  C11   106.40  3.000
 MAR  HO12  O12  C12   109.30  3.000
 MAR  C14   C13  O13   122.12  3.000
 MAR  C14   C13  C12   116.78  3.000
 MAR  O13   C13  C12   121.09  3.000
 MAR  H143  C14  H142  106.72  3.000
 MAR  H143  C14  H141  108.19  3.000
 MAR  H142  C14  H141  109.43  3.000
 MAR  H143  C14  C13   109.40  3.000
 MAR  H142  C14  C13   112.66  3.000
 MAR  H141  C14  C13   110.28  3.000
 MAR  H152  C15  H151  106.07  3.000
 MAR  H152  C15  C16   109.78  3.000
 MAR  H151  C15  C16   109.38  3.000
 MAR  H152  C15  C12   110.27  3.000
 MAR  H151  C15  C12   107.89  3.000
 MAR  C16   C15  C12   113.19  3.000
 MAR  C17   C16  C15   117.89  3.000
 MAR  C17   C16  C9    119.70  3.000
 MAR  C15   C16  C9    122.41  3.000
 MAR  C18   C17  O17   122.76  3.000
 MAR  C18   C17  C16   120.25  3.000
 MAR  O17   C17  C16   116.99  3.000
 MAR  HO17  O17  C17   107.41  3.000
 MAR  C19   C18  C17   119.65  3.000
 MAR  C19   C18  C7    120.23  3.000
 MAR  C17   C18  C7    120.12  3.000
 MAR  C20   C19  O19   119.90  3.000
 MAR  C20   C19  C18   118.80  3.000
 MAR  O19   C19  C18   121.31  3.000
 MAR  C19   C20  C5    121.15  3.000
 MAR  C19   C20  C1    117.50  3.000
 MAR  C5    C20  C1    121.35  3.000
 MAR  H213  C21  H212  109.22  3.000
 MAR  H213  C21  H211  108.90  3.000
 MAR  H212  C21  H211  108.96  3.000
 MAR  H213  C21  O4    111.86  3.000
 MAR  H212  C21  O4    111.82  3.000
 MAR  H211  C21  O4    105.97  3.000
 MAR  H1'   C1'  O5'   104.70  3.000
 MAR  H1'   C1'  C2'   110.44  3.000
 MAR  O5'   C1'  C2'   111.97  3.000
 MAR  H1'   C1'  O10   109.98  3.000
 MAR  O5'   C1'  O10   111.89  3.000
 MAR  C2'   C1'  O10   107.87  3.000
 MAR  H2'2  C2'  H2'1  107.04  3.000
 MAR  H2'2  C2'  C3'   111.01  3.000
 MAR  H2'1  C2'  C3'   109.00  3.000
 MAR  H2'2  C2'  C1'   109.22  3.000
 MAR  H2'1  C2'  C1'   108.72  3.000
 MAR  C3'   C2'  C1'   111.72  3.000
 MAR  H3'   C3'  C4'   105.07  3.000
 MAR  H3'   C3'  N3'   111.84  3.000
 MAR  C4'   C3'  N3'   112.23  3.000
 MAR  H3'   C3'  C2'   108.45  3.000
 MAR  C4'   C3'  C2'   109.04  3.000
 MAR  N3'   C3'  C2'   110.03  3.000
 MAR  HN'2  N3'  HN'1  105.86  3.000
 MAR  HN'2  N3'  C3'   109.86  3.000
 MAR  HN'1  N3'  C3'   108.94  3.000
 MAR  H4'   C4'  C5'   107.83  3.000
 MAR  H4'   C4'  O4'   110.69  3.000
 MAR  C5'   C4'  O4'   109.63  3.000
 MAR  H4'   C4'  C3'   108.79  3.000
 MAR  C5'   C4'  C3'   108.42  3.000
 MAR  O4'   C4'  C3'   111.39  3.000
 MAR  CB1   O4'  C4'   116.60  3.000
 MAR  H5'   C5'  C6'   107.96  3.000
 MAR  H5'   C5'  O5'   110.25  3.000
 MAR  C6'   C5'  O5'   107.08  3.000
 MAR  H5'   C5'  C4'   106.86  3.000
 MAR  C6'   C5'  C4'   113.71  3.000
 MAR  O5'   C5'  C4'   110.94  3.000
 MAR  C5'   O5'  C1'   116.01  3.000
 MAR  H6'3  C6'  H6'2  108.49  3.000
 MAR  H6'3  C6'  H6'1  107.47  3.000
 MAR  H6'2  C6'  H6'1  108.07  3.000
 MAR  H6'3  C6'  C5'   110.28  3.000
 MAR  H6'2  C6'  C5'   111.93  3.000
 MAR  H6'1  C6'  C5'   110.46  3.000
 MAR  HB1   CB1  OB5   104.65  3.000
 MAR  HB1   CB1  CB2   109.73  3.000
 MAR  OB5   CB1  CB2   111.01  3.000
 MAR  HB1   CB1  O4'   110.48  3.000
 MAR  OB5   CB1  O4'   112.55  3.000
 MAR  CB2   CB1  O4'   108.38  3.000
 MAR  HB22  CB2  HB21  107.04  3.000
 MAR  HB22  CB2  CB3   110.84  3.000
 MAR  HB21  CB2  CB3   108.67  3.000
 MAR  HB22  CB2  CB1   109.80  3.000
 MAR  HB21  CB2  CB1   108.12  3.000
 MAR  CB3   CB2  CB1   112.18  3.000
 MAR  HB3   CB3  CB4   108.00  3.000
 MAR  HB3   CB3  OB3   110.54  3.000
 MAR  CB4   CB3  OB3   108.72  3.000
 MAR  HB3   CB3  CB2   109.32  3.000
 MAR  CB4   CB3  CB2   108.64  3.000
 MAR  OB3   CB3  CB2   111.54  3.000
 MAR  HOB3  OB3  CB3   108.03  3.000
 MAR  HB4   CB4  CB5   108.72  3.000
 MAR  HB4   CB4  OB4   111.13  3.000
 MAR  CB5   CB4  OB4   110.98  3.000
 MAR  HB4   CB4  CB3   108.34  3.000
 MAR  CB5   CB4  CB3   109.08  3.000
 MAR  OB4   CB4  CB3   108.54  3.000
 MAR  HOB4  OB4  CB4   108.54  3.000
 MAR  HB5   CB5  CB6   108.68  3.000
 MAR  HB5   CB5  OB5   109.40  3.000
 MAR  CB6   CB5  OB5   106.68  3.000
 MAR  HB5   CB5  CB4   108.68  3.000
 MAR  CB6   CB5  CB4   112.83  3.000
 MAR  OB5   CB5  CB4   110.52  3.000
 MAR  CB5   OB5  CB1   115.11  3.000
 MAR  HB63  CB6  HB62  108.27  3.000
 MAR  HB63  CB6  HB61  106.83  3.000
 MAR  HB62  CB6  HB61  108.21  3.000
 MAR  HB63  CB6  CB5   111.24  3.000
 MAR  HB62  CB6  CB5   111.77  3.000
 MAR  HB61  CB6  CB5   110.34  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
 MAR  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MAR  CONST_02  C4    C5   C20  C1      0.00   0.0  0
 MAR  CONST_03  C5    C20  C1   C2      0.00   0.0  0
 MAR  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MAR  CONST_05  C20   C1   C2   C3      0.00   0.0  0
 MAR  CONST_06  C20   C5   C4   C3      0.00   0.0  0
 MAR  CONST_07  C16   C9   C8   C7      0.00   0.0  0
 MAR  CONST_08  C16   C17  C18  C7      0.00   0.0  0
 MAR  CONST_09  C17   C18  C7   C8      0.00   0.0  0
 MAR  CONST_10  C17   C16  C9   C8      0.00   0.0  0
 MAR  CONST_11  C18   C7   C8   C9      0.00   0.0  0
 MAR  CONST_12  C18   C17  C16  C9      0.00   0.0  0
 MAR  CONST_13  O4    C4   C3   C2    180.00   0.0  0
 MAR  CONST_14  C6    C5   C4   O4      0.00   0.0  0
 MAR  CONST_15  C20   C5   C4   O4    180.00   0.0  0
 MAR  CONST_16  O8    C8   C7   C6      0.00   0.0  0
 MAR  CONST_17  O17   C17  C18  C7    180.00   0.0  0
 MAR  CONST_18  C18   C7   C8   O8    180.00   0.0  0
 MAR  CONST_19  C10   C9   C8   O8      0.00   0.0  0
 MAR  CONST_20  C16   C9   C8   O8    180.00   0.0  0
 MAR  CONST_21  O17   C17  C16  C9    180.00   0.0  0
 MAR  CONST_22  O17   C17  C16  C15     0.00   0.0  0
 MAR  CONST_23  C19   C18  C17  O17     0.00   0.0  0
 MAR  CONST_24  H3    C3   C2   C1    180.00   0.0  0
 MAR  CONST_25  H1    C1   C2   C3    180.00   0.0  0
 MAR  CONST_26  H2    C2   C3   C4    180.00   0.0  0
 MAR  Var_01    C12   C15  C16  C9    -18.41  30.0  1
 MAR  Var_02    H211  C21  O4   C4   -179.08  30.0  3
 MAR  Var_03    H141  C14  C13  C12  -161.50  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
 MAR  chir_01  C10  C9   O10  C11  negativ
 MAR  chir_02  C12  C11  C13  C15  positiv
 MAR  chir_03  C1'  O10  O5'  C2'  positiv
 MAR  chir_04  C3'  N3'  C4'  C2'  positiv
 MAR  chir_05  C4'  O4'  C5'  C3'  positiv
 MAR  chir_06  C5'  O5'  C4'  C6'  positiv
 MAR  chir_07  CB1  OB5  O4'  CB2  negativ
 MAR  chir_08  CB3  OB3  CB2  CB4  negativ
 MAR  chir_09  CB4  OB4  CB5  CB3  negativ
 MAR  chir_10  CB5  OB5  CB4  CB6  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
 MAR  plan-1  C12  0.020
 MAR  plan-1  C13  0.020
 MAR  plan-1  O13  0.020
 MAR  plan-1  C14  0.020
 MAR  plan-2  C1   0.020
 MAR  plan-2  C2   0.020
 MAR  plan-2  C3   0.020
 MAR  plan-2  C4   0.020
 MAR  plan-2  O4   0.020
 MAR  plan-2  C5   0.020
 MAR  plan-2  C6   0.020
 MAR  plan-2  O6   0.020
 MAR  plan-2  C7   0.020
 MAR  plan-2  C8   0.020
 MAR  plan-2  O8   0.020
 MAR  plan-2  C9   0.020
 MAR  plan-2  C10  0.020
 MAR  plan-2  C15  0.020
 MAR  plan-2  C16  0.020
 MAR  plan-2  C17  0.020
 MAR  plan-2  O17  0.020
 MAR  plan-2  C18  0.020
 MAR  plan-2  C19  0.020
 MAR  plan-2  O19  0.020
 MAR  plan-2  C20  0.020
 MAR  plan-2  H1   0.020
 MAR  plan-2  H2   0.020
 MAR  plan-2  H3   0.020

