# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 22:04:09 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (1S,3S)-3-acetyl-3,5,6,11,12-pentahydroxy-10-methoxy-1,2,3,4-tetrahydrotetracen-1-yl 2,3,6-trideoxy-3-[(hydroxymethyl)(2-methoxyethyl)amino]-alpha-L-lyxo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN(CO)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)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
 DM9  DM9  '(1S,3S)-3-acetyl-3,5,6,11,12-pentahydroxy-10-methoxy-1,2,3,4-tetrahydrotetracen-1-yl 2,3,6-trideoxy-3-[(hydroxymethyl)(2-methoxyethyl)amino]-alpha-L-lyxo-hexopyranoside'  ligand  83  44  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DM9
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
 DM9  C1    C  CR16  0  -0.330   1.5590   0.7269  -6.5331
 DM9  C2    C  CR16  0  -0.239   2.8516   0.5534  -6.9078
 DM9  C3    C  CR16  0  -0.406   3.8361   0.1408  -5.9800
 DM9  C4    C  CR6   0   0.444   3.4856  -0.1067  -4.6842
 DM9  O4    O  O2    0  -0.534   4.3778  -0.5099  -3.7533
 DM9  C5    C  CR6   0   0.337   1.7144  -0.2275  -2.9044
 DM9  O5    O  OH1   0  -0.610   2.5818  -0.6602  -1.9886
 DM9  C6    C  CR6   0   0.283  -0.1048  -0.3448  -1.1892
 DM9  O6    O  OH1   0  -0.637   0.7751  -0.8248  -0.2910
 DM9  C7    C  CH1   0  -0.004  -1.9020  -0.5674   0.5476
 DM9  O7    O  O2    0  -0.549  -0.9352  -0.1411   1.5166
 DM9  C8    C  CH2   0  -0.488  -3.2710   0.0003   0.8966
 DM9  C9    C  CT    0   0.130  -4.2822  -0.1919  -0.2252
 DM9  O9    O  OH1   0  -0.662  -5.5050   0.3244   0.2510
 DM9  C10   C  CH2   0  -0.516  -3.8002   0.5683  -1.4508
 DM9  C11   C  CR6   0   0.279  -1.9391   0.6462  -3.0599
 DM9  O11   O  OH1   0  -0.653  -2.8682   1.1546  -3.9017
 DM9  C12   C  CR6   0   0.247  -0.1515   0.6994  -4.7794
 DM9  O12   O  OH1   0  -0.687  -1.0738   1.1202  -5.7133
 DM9  C13   C  C     0   0.381  -4.4464  -1.6922  -0.5105
 DM9  O13   O  O     0  -0.378  -3.9327  -2.2039  -1.4777
 DM9  C14   C  CH3   0  -0.765  -5.2831  -2.4817   0.4593
 DM9  C15   C  CR66  0   0.033   1.1628   0.4958  -5.1821
 DM9  C16   C  CR66  0  -0.193   2.1272   0.0486  -4.2258
 DM9  C17   C  CR66  0  -0.165   0.3633  -0.0547  -2.5137
 DM9  C18   C  CR66  0  -0.126  -0.5836   0.4390  -3.4727
 DM9  C19   C  CR6   0  -0.023  -2.3528   0.3394  -1.7905
 DM9  C20   C  CR6   0  -0.100  -1.4256  -0.1553  -0.8361
 DM9  C21   C  CH3   0  -0.431   5.7400  -0.6961  -4.1066
 DM9  C1'   C  CH1   0   0.269  -0.8590  -0.8840   2.7258
 DM9  C2'   C  CH2   0  -0.500   0.4857  -0.5787   3.3653
 DM9  C3'   C  CH1   0  -0.075   0.5407   0.8462   3.9165
 DM9  C4'   C  CH1   0   0.004  -0.6423   0.9980   4.8898
 DM9  O4'   O  OH1   0  -0.694  -0.5341   0.1483   5.9992
 DM9  C5'   C  CH1   0   0.020  -1.9375   0.6936   4.1433
 DM9  O5'   O  O2    0  -0.491  -1.9199  -0.6127   3.5776
 DM9  C6'   C  CH3   0  -0.683  -3.1642   0.7810   5.0269
 DM9  N3'   N  NT    0  -0.446   1.8388   1.1006   4.5410
 DM9  C31   C  CH2   0  -0.039   1.9050   2.1828   5.4732
 DM9  O31   O  OH1   0  -0.675   1.5738   1.7076   6.7721
 DM9  C41   C  CH2   0  -0.350   2.9653   1.0958   3.6159
 DM9  C42   C  CH2   0  -0.129   4.1755   0.3872   4.1851
 DM9  O42   O  O2    0  -0.475   3.8829  -0.9747   4.3531
 DM9  C43   C  CH3   0  -0.393   4.9436  -1.6881   4.9308
 DM9  H1    H  HCR6  0   0.250   0.8282   1.0274  -7.2706
 DM9  H2    H  HCR6  0   0.263   3.1453   0.7268  -7.9346
 DM9  H3    H  HCR6  0   0.286   4.8549   0.0222  -6.3200
 DM9  HO5   H  HOH1  0   0.486   3.4656  -0.7257  -2.3937
 DM9  HO6   H  HOH1  0   0.486   0.3920  -0.6399   0.5856
 DM9  H7    H  HCH1  0   0.244  -1.9430  -1.6672   0.5833
 DM9  H81   H  HCH2  0   0.268  -3.6350  -0.4559   1.8167
 DM9  H82   H  HCH2  0   0.266  -3.1770   1.0754   1.0782
 DM9  HO9   H  HOH1  0   0.455  -6.1387   0.3506  -0.4749
 DM9  H101  H  HCH2  0   0.259  -4.4303   0.3267  -2.3092
 DM9  H102  H  HCH2  0   0.269  -3.9580   1.6341  -1.2498
 DM9  HO11  H  HOH1  0   0.477  -2.4575   1.2812  -4.7764
 DM9  HO12  H  HOH1  0   0.489  -0.7967   1.9540  -6.1145
 DM9  H141  H  HCH3  0   0.261  -5.0913  -3.5463   0.3439
 DM9  H142  H  HCH3  0   0.258  -5.1062  -2.1919   1.4945
 DM9  H143  H  HCH3  0   0.276  -6.3415  -2.3017   0.2603
 DM9  H211  H  HCH3  0   0.271   6.2440  -1.0242  -3.2024
 DM9  H212  H  HCH3  0   0.242   5.8490  -1.4603  -4.8777
 DM9  H213  H  HCH3  0   0.243   6.1904   0.2362  -4.4508
 DM9  H1'   H  HCH1  0   0.250  -0.9360  -1.9536   2.4934
 DM9  H2'1  H  HCH2  0   0.246   1.2770  -0.7757   2.6408
 DM9  H2'2  H  HCH2  0   0.258   0.6452  -1.2828   4.1832
 DM9  H3'   H  HCH1  0   0.216   0.3627   1.5657   3.0997
 DM9  H4'   H  HCH1  0   0.224  -0.7250   2.0506   5.1987
 DM9  HO4'  H  HOH1  0   0.452   0.2266   0.4825   6.5037
 DM9  H5'   H  HCH1  0   0.224  -2.0332   1.4439   3.3475
 DM9  H6'1  H  HCH3  0   0.237  -4.0723   0.6451   4.4386
 DM9  H6'2  H  HCH3  0   0.234  -3.1488   0.0324   5.8177
 DM9  H6'3  H  HCH3  0   0.230  -3.2170   1.7656   5.4920
 DM9  H311  H  HCH2  0   0.228   2.9276   2.5717   5.4798
 DM9  H312  H  HCH2  0   0.209   1.2466   3.0226   5.2038
 DM9  HO31  H  HOH1  0   0.461   1.2939   2.4562   7.3108
 DM9  H411  H  HCH2  0   0.236   3.2636   2.1117   3.3253
 DM9  H412  H  HCH2  0   0.245   2.6818   0.6055   2.6853
 DM9  H421  H  HCH2  0   0.195   4.4660   0.8468   5.1421
 DM9  H422  H  HCH2  0   0.199   5.0246   0.5280   3.4999
 DM9  H431  H  HCH3  0   0.230   4.6256  -2.7226   5.0580
 DM9  H432  H  HCH3  0   0.200   5.8427  -1.6805   4.3019
 DM9  H433  H  HCH3  0   0.201   5.2211  -1.2895   5.9143

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
 DM9  C1   C2    aromatic  1.357  0.020  1.357
 DM9  C1   C15   aromatic  1.427  0.020  1.427
 DM9  C1   H1    single    0.930  0.020  1.080
 DM9  C2   C3    aromatic  1.414  0.020  1.414
 DM9  C2   H2    single    0.930  0.020  1.080
 DM9  C3   C4    aromatic  1.365  0.020  1.365
 DM9  C3   H3    single    0.930  0.020  1.080
 DM9  C4   O4    single    1.351  0.020  1.351
 DM9  C4   C16   aromatic  1.442  0.020  1.442
 DM9  O4   C21   single    1.419  0.020  1.419
 DM9  C5   O5    single    1.334  0.020  1.334
 DM9  C5   C16   aromatic  1.412  0.020  1.412
 DM9  C5   C17   aromatic  1.417  0.020  1.417
 DM9  O5   HO5   single    0.850  0.020  0.980
 DM9  C6   O6    single    1.346  0.020  1.346
 DM9  C6   C17   aromatic  1.434  0.020  1.434
 DM9  C6   C20   aromatic  1.380  0.020  1.380
 DM9  O6   HO6   single    0.850  0.020  0.980
 DM9  C7   O7    single    1.434  0.020  1.434
 DM9  C7   C8    single    1.523  0.020  1.523
 DM9  C7   C20   single    1.520  0.020  1.520
 DM9  C7   H7    single    0.970  0.020  1.090
 DM9  O7   C1'   single    1.421  0.020  1.421
 DM9  C8   C9    single    1.523  0.020  1.523
 DM9  C8   H81   single    0.970  0.020  1.090
 DM9  C8   H82   single    0.970  0.020  1.090
 DM9  C9   O9    single    1.410  0.020  1.410
 DM9  C9   C10   single    1.521  0.020  1.521
 DM9  C9   C13   single    1.536  0.020  1.536
 DM9  O9   HO9   single    0.850  0.020  0.980
 DM9  C10  C19   single    1.504  0.020  1.504
 DM9  C10  H101  single    0.970  0.020  1.090
 DM9  C10  H102  single    0.970  0.020  1.090
 DM9  C11  O11   single    1.353  0.020  1.353
 DM9  C11  C18   aromatic  1.432  0.020  1.432
 DM9  C11  C19   aromatic  1.370  0.020  1.370
 DM9  O11  HO11  single    0.850  0.020  0.980
 DM9  C12  O12   single    1.378  0.020  1.378
 DM9  C12  C15   aromatic  1.390  0.020  1.390
 DM9  C12  C18   aromatic  1.401  0.020  1.401
 DM9  O12  HO12  single    0.850  0.020  0.980
 DM9  C13  O13   double    1.209  0.020  1.209
 DM9  C13  C14   single    1.505  0.020  1.505
 DM9  C14  H141  single    0.970  0.020  1.090
 DM9  C14  H142  single    0.970  0.020  1.090
 DM9  C14  H143  single    0.970  0.020  1.090
 DM9  C15  C16   aromatic  1.430  0.020  1.430
 DM9  C17  C18   aromatic  1.435  0.020  1.435
 DM9  C19  C20   aromatic  1.420  0.020  1.420
 DM9  C21  H211  single    0.970  0.020  1.090
 DM9  C21  H212  single    0.970  0.020  1.090
 DM9  C21  H213  single    0.970  0.020  1.090
 DM9  C1'  C2'   single    1.520  0.020  1.520
 DM9  C1'  O5'   single    1.387  0.020  1.387
 DM9  C1'  H1'   single    0.970  0.020  1.090
 DM9  C2'  C3'   single    1.529  0.020  1.529
 DM9  C2'  H2'1  single    0.970  0.020  1.090
 DM9  C2'  H2'2  single    0.970  0.020  1.090
 DM9  C3'  C4'   single    1.539  0.020  1.539
 DM9  C3'  N3'   single    1.463  0.020  1.463
 DM9  C3'  H3'   single    0.970  0.020  1.090
 DM9  C4'  O4'   single    1.402  0.020  1.402
 DM9  C4'  C5'   single    1.526  0.020  1.526
 DM9  C4'  H4'   single    0.970  0.020  1.090
 DM9  O4'  HO4'  single    0.850  0.020  0.980
 DM9  C5'  O5'   single    1.424  0.020  1.424
 DM9  C5'  C6'   single    1.514  0.020  1.514
 DM9  C5'  H5'   single    0.970  0.020  1.090
 DM9  C6'  H6'1  single    0.970  0.020  1.090
 DM9  C6'  H6'2  single    0.970  0.020  1.090
 DM9  C6'  H6'3  single    0.970  0.020  1.090
 DM9  N3'  C31   single    1.430  0.020  1.430
 DM9  N3'  C41   single    1.458  0.020  1.458
 DM9  C31  O31   single    1.422  0.020  1.422
 DM9  C31  H311  single    0.970  0.020  1.090
 DM9  C31  H312  single    0.970  0.020  1.090
 DM9  O31  HO31  single    0.850  0.020  0.980
 DM9  C41  C42   single    1.513  0.020  1.513
 DM9  C41  H411  single    0.970  0.020  1.090
 DM9  C41  H412  single    0.970  0.020  1.090
 DM9  C42  O42   single    1.403  0.020  1.403
 DM9  C42  H421  single    0.970  0.020  1.090
 DM9  C42  H422  single    0.970  0.020  1.090
 DM9  O42  C43   single    1.403  0.020  1.403
 DM9  C43  H431  single    0.970  0.020  1.090
 DM9  C43  H432  single    0.970  0.020  1.090
 DM9  C43  H433  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
 DM9  H1    C1   C15   120.22  3.000
 DM9  H1    C1   C2    119.42  3.000
 DM9  C15   C1   C2    120.35  3.000
 DM9  H2    C2   C3    118.70  3.000
 DM9  H2    C2   C1    120.01  3.000
 DM9  C3    C2   C1    121.28  3.000
 DM9  H3    C3   C4    121.39  3.000
 DM9  H3    C3   C2    118.81  3.000
 DM9  C4    C3   C2    119.80  3.000
 DM9  C16   C4   O4    115.80  3.000
 DM9  C16   C4   C3    121.60  3.000
 DM9  O4    C4   C3    122.59  3.000
 DM9  C21   O4   C4    120.09  3.000
 DM9  C17   C5   C16   120.87  3.000
 DM9  C17   C5   O5    118.06  3.000
 DM9  C16   C5   O5    121.07  3.000
 DM9  HO5   O5   C5    109.05  3.000
 DM9  C20   C6   C17   121.38  3.000
 DM9  C20   C6   O6    120.25  3.000
 DM9  C17   C6   O6    118.36  3.000
 DM9  HO6   O6   C6    106.00  3.000
 DM9  H7    C7   C20   108.17  3.000
 DM9  H7    C7   C8    109.36  3.000
 DM9  C20   C7   C8    112.91  3.000
 DM9  H7    C7   O7    107.47  3.000
 DM9  C20   C7   O7    108.86  3.000
 DM9  C8    C7   O7    109.91  3.000
 DM9  C1'   O7   C7    117.11  3.000
 DM9  H82   C8   H81   107.45  3.000
 DM9  H82   C8   C9    107.66  3.000
 DM9  H81   C8   C9    110.33  3.000
 DM9  H82   C8   C7    109.10  3.000
 DM9  H81   C8   C7    109.75  3.000
 DM9  C9    C8   C7    112.41  3.000
 DM9  C13   C9   C10   111.87  3.000
 DM9  C13   C9   O9    109.13  3.000
 DM9  C10   C9   O9    111.35  3.000
 DM9  C13   C9   C8    109.34  3.000
 DM9  C10   C9   C8    108.67  3.000
 DM9  O9    C9   C8    106.31  3.000
 DM9  HO9   O9   C9    109.01  3.000
 DM9  H102  C10  H101  106.04  3.000
 DM9  H102  C10  C19   109.15  3.000
 DM9  H101  C10  C19   110.12  3.000
 DM9  H102  C10  C9    107.02  3.000
 DM9  H101  C10  C9    109.88  3.000
 DM9  C19   C10  C9    114.26  3.000
 DM9  C19   C11  C18   121.37  3.000
 DM9  C19   C11  O11   116.96  3.000
 DM9  C18   C11  O11   121.67  3.000
 DM9  HO11  O11  C11   108.54  3.000
 DM9  C18   C12  C15   122.34  3.000
 DM9  C18   C12  O12   118.85  3.000
 DM9  C15   C12  O12   118.76  3.000
 DM9  HO12  O12  C12   110.67  3.000
 DM9  C14   C13  O13   122.00  3.000
 DM9  C14   C13  C9    116.89  3.000
 DM9  O13   C13  C9    121.11  3.000
 DM9  H143  C14  H142  106.66  3.000
 DM9  H143  C14  H141  108.23  3.000
 DM9  H142  C14  H141  109.42  3.000
 DM9  H143  C14  C13   109.57  3.000
 DM9  H142  C14  C13   112.49  3.000
 DM9  H141  C14  C13   110.31  3.000
 DM9  C16   C15  C12   119.33  3.000
 DM9  C16   C15  C1    119.78  3.000
 DM9  C12   C15  C1    120.89  3.000
 DM9  C15   C16  C5    119.34  3.000
 DM9  C15   C16  C4    117.16  3.000
 DM9  C5    C16  C4    123.50  3.000
 DM9  C18   C17  C6    118.11  3.000
 DM9  C18   C17  C5    119.13  3.000
 DM9  C6    C17  C5    122.76  3.000
 DM9  C17   C18  C12   118.93  3.000
 DM9  C17   C18  C11   118.80  3.000
 DM9  C12   C18  C11   122.28  3.000
 DM9  C20   C19  C11   120.25  3.000
 DM9  C20   C19  C10   121.98  3.000
 DM9  C11   C19  C10   117.76  3.000
 DM9  C19   C20  C7    120.11  3.000
 DM9  C19   C20  C6    120.06  3.000
 DM9  C7    C20  C6    119.70  3.000
 DM9  H213  C21  H212  109.52  3.000
 DM9  H213  C21  H211  109.22  3.000
 DM9  H212  C21  H211  109.30  3.000
 DM9  H213  C21  O4    111.26  3.000
 DM9  H212  C21  O4    111.33  3.000
 DM9  H211  C21  O4    106.13  3.000
 DM9  H1'   C1'  O5'   105.48  3.000
 DM9  H1'   C1'  C2'   110.30  3.000
 DM9  O5'   C1'  C2'   112.26  3.000
 DM9  H1'   C1'  O7    109.01  3.000
 DM9  O5'   C1'  O7    112.28  3.000
 DM9  C2'   C1'  O7    107.48  3.000
 DM9  H2'2  C2'  H2'1  105.98  3.000
 DM9  H2'2  C2'  C3'   109.03  3.000
 DM9  H2'1  C2'  C3'   112.44  3.000
 DM9  H2'2  C2'  C1'   108.37  3.000
 DM9  H2'1  C2'  C1'   109.03  3.000
 DM9  C3'   C2'  C1'   111.76  3.000
 DM9  H3'   C3'  N3'   110.23  3.000
 DM9  H3'   C3'  C4'   106.26  3.000
 DM9  N3'   C3'  C4'   113.26  3.000
 DM9  H3'   C3'  C2'   109.59  3.000
 DM9  N3'   C3'  C2'   110.36  3.000
 DM9  C4'   C3'  C2'   106.99  3.000
 DM9  H4'   C4'  C5'   105.34  3.000
 DM9  H4'   C4'  O4'   111.32  3.000
 DM9  C5'   C4'  O4'   109.38  3.000
 DM9  H4'   C4'  C3'   109.25  3.000
 DM9  C5'   C4'  C3'   108.86  3.000
 DM9  O4'   C4'  C3'   112.42  3.000
 DM9  HO4'  O4'  C4'   105.24  3.000
 DM9  H5'   C5'  C6'   108.23  3.000
 DM9  H5'   C5'  O5'   109.89  3.000
 DM9  C6'   C5'  O5'   107.15  3.000
 DM9  H5'   C5'  C4'   106.99  3.000
 DM9  C6'   C5'  C4'   113.00  3.000
 DM9  O5'   C5'  C4'   111.53  3.000
 DM9  C5'   O5'  C1'   115.65  3.000
 DM9  H6'3  C6'  H6'2  108.16  3.000
 DM9  H6'3  C6'  H6'1  107.60  3.000
 DM9  H6'2  C6'  H6'1  108.53  3.000
 DM9  H6'3  C6'  C5'   109.89  3.000
 DM9  H6'2  C6'  C5'   111.88  3.000
 DM9  H6'1  C6'  C5'   110.64  3.000
 DM9  C41   N3'  C31   112.36  3.000
 DM9  C41   N3'  C3'   114.48  3.000
 DM9  C31   N3'  C3'   116.81  3.000
 DM9  H312  C31  H311  106.82  3.000
 DM9  H312  C31  O31   109.83  3.000
 DM9  H311  C31  O31   109.32  3.000
 DM9  H312  C31  N3'   112.97  3.000
 DM9  H311  C31  N3'   108.44  3.000
 DM9  O31   C31  N3'   109.38  3.000
 DM9  HO31  O31  C31   108.57  3.000
 DM9  H412  C41  H411  105.13  3.000
 DM9  H412  C41  C42   108.59  3.000
 DM9  H411  C41  C42   108.39  3.000
 DM9  H412  C41  N3'   110.03  3.000
 DM9  H411  C41  N3'   112.01  3.000
 DM9  C42   C41  N3'   112.38  3.000
 DM9  H422  C42  H421  106.53  3.000
 DM9  H422  C42  O42   111.08  3.000
 DM9  H421  C42  O42   110.87  3.000
 DM9  H422  C42  C41   108.84  3.000
 DM9  H421  C42  C41   110.04  3.000
 DM9  O42   C42  C41   109.43  3.000
 DM9  C43   O42  C42   112.66  3.000
 DM9  H433  C43  H432  107.70  3.000
 DM9  H433  C43  H431  108.31  3.000
 DM9  H432  C43  H431  108.21  3.000
 DM9  H433  C43  O42   112.07  3.000
 DM9  H432  C43  O42   112.34  3.000
 DM9  H431  C43  O42   108.07  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
 DM9  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 DM9  CONST_02  C18   C12  C15  C1    180.00   0.0  0
 DM9  CONST_03  C4    C16  C15  C1      0.00   0.0  0
 DM9  CONST_04  C5    C16  C15  C1    180.00   0.0  0
 DM9  CONST_05  C12   C15  C1   C2    180.00   0.0  0
 DM9  CONST_06  C16   C15  C1   C2      0.00   0.0  0
 DM9  CONST_07  C16   C4   C3   C2      0.00   0.0  0
 DM9  CONST_08  C15   C1   C2   C3      0.00   0.0  0
 DM9  CONST_09  C5    C16  C4   C3    180.00   0.0  0
 DM9  CONST_10  C15   C16  C4   C3      0.00   0.0  0
 DM9  CONST_11  C17   C5   C16  C4    180.00   0.0  0
 DM9  CONST_12  C12   C15  C16  C4    180.00   0.0  0
 DM9  CONST_13  C12   C15  C16  C5      0.00   0.0  0
 DM9  CONST_14  C20   C6   C17  C5    180.00   0.0  0
 DM9  CONST_15  C11   C18  C17  C5    180.00   0.0  0
 DM9  CONST_16  C12   C18  C17  C5      0.00   0.0  0
 DM9  CONST_17  C16   C5   C17  C6    180.00   0.0  0
 DM9  CONST_18  C11   C18  C17  C6      0.00   0.0  0
 DM9  CONST_19  C12   C18  C17  C6    180.00   0.0  0
 DM9  CONST_20  C11   C19  C20  C6      0.00   0.0  0
 DM9  CONST_21  C15   C12  C18  C11   180.00   0.0  0
 DM9  CONST_22  C19   C11  C18  C12   180.00   0.0  0
 DM9  CONST_23  C17   C18  C12  C15     0.00   0.0  0
 DM9  CONST_24  C17   C5   C16  C15     0.00   0.0  0
 DM9  CONST_25  C18   C17  C5   C16     0.00   0.0  0
 DM9  CONST_26  C18   C12  C15  C16     0.00   0.0  0
 DM9  CONST_27  C19   C20  C6   C17     0.00   0.0  0
 DM9  CONST_28  C19   C11  C18  C17     0.00   0.0  0
 DM9  CONST_29  C20   C19  C11  C18     0.00   0.0  0
 DM9  CONST_30  C20   C6   C17  C18     0.00   0.0  0
 DM9  CONST_31  O12   C12  C15  C1      0.00   0.0  0
 DM9  CONST_32  O4    C4   C3   C2    180.00   0.0  0
 DM9  CONST_33  O5    C5   C16  C4      0.00   0.0  0
 DM9  CONST_34  C5    C16  C4   O4      0.00   0.0  0
 DM9  CONST_35  C15   C16  C4   O4    180.00   0.0  0
 DM9  CONST_36  O6    C6   C17  C5      0.00   0.0  0
 DM9  CONST_37  C15   C16  C5   O5    180.00   0.0  0
 DM9  CONST_38  C6    C17  C5   O5      0.00   0.0  0
 DM9  CONST_39  C18   C17  C5   O5    180.00   0.0  0
 DM9  CONST_40  C18   C17  C6   O6    180.00   0.0  0
 DM9  CONST_41  C7    C20  C6   O6      0.00   0.0  0
 DM9  CONST_42  C19   C20  C6   O6    180.00   0.0  0
 DM9  CONST_43  O11   C11  C19  C10     0.00   0.0  0
 DM9  CONST_44  O12   C12  C18  C11     0.00   0.0  0
 DM9  CONST_45  C12   C18  C11  O11     0.00   0.0  0
 DM9  CONST_46  C17   C18  C11  O11   180.00   0.0  0
 DM9  CONST_47  C20   C19  C11  O11   180.00   0.0  0
 DM9  CONST_48  C16   C15  C12  O12   180.00   0.0  0
 DM9  CONST_49  C17   C18  C12  O12   180.00   0.0  0
 DM9  CONST_50  H3    C3   C2   C1    180.00   0.0  0
 DM9  CONST_51  H1    C1   C2   C3    180.00   0.0  0
 DM9  CONST_52  H2    C2   C3   C4    180.00   0.0  0
 DM9  Var_01    C11   C19  C10  C9    161.07  30.0  1
 DM9  Var_02    O31   C31  N3'  C3'    88.34  30.0  3
 DM9  Var_03    C42   C41  N3'  C3'  -138.57  30.0  3
 DM9  Var_04    H211  C21  O4   C4   -179.54  30.0  3
 DM9  Var_05    H141  C14  C13  C9   -162.97  30.0  3
 DM9  Var_06    O42   C42  C41  N3'    65.57  30.0  3
 DM9  Var_07    H431  C43  O42  C42   178.08  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
 DM9  chir_01  C7   O7   C8   C20  negativ
 DM9  chir_02  C9   C13  C10  C8   positiv
 DM9  chir_03  C1'  O7   O5'  C2'  positiv
 DM9  chir_04  C3'  N3'  C4'  C2'  positiv
 DM9  chir_05  C4'  O4'  C5'  C3'  positiv
 DM9  chir_06  C5'  O5'  C4'  C6'  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
 DM9  plan-1  C9   0.020
 DM9  plan-1  C13  0.020
 DM9  plan-1  O13  0.020
 DM9  plan-1  C14  0.020
 DM9  plan-2  C1   0.020
 DM9  plan-2  C2   0.020
 DM9  plan-2  C3   0.020
 DM9  plan-2  C4   0.020
 DM9  plan-2  O4   0.020
 DM9  plan-2  C5   0.020
 DM9  plan-2  O5   0.020
 DM9  plan-2  C6   0.020
 DM9  plan-2  O6   0.020
 DM9  plan-2  C7   0.020
 DM9  plan-2  C10  0.020
 DM9  plan-2  C11  0.020
 DM9  plan-2  O11  0.020
 DM9  plan-2  C12  0.020
 DM9  plan-2  O12  0.020
 DM9  plan-2  C15  0.020
 DM9  plan-2  C16  0.020
 DM9  plan-2  C17  0.020
 DM9  plan-2  C18  0.020
 DM9  plan-2  C19  0.020
 DM9  plan-2  C20  0.020
 DM9  plan-2  H1   0.020
 DM9  plan-2  H2   0.020
 DM9  plan-2  H3   0.020

