# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 17:07:23 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-(naphthalen-1-ylmethyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(NCc5cccc6ccccc56)ncnc34
#
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
 NMD  NMD  2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-(naphthalen-1-ylmethyl)adenosine  ligand  72  42  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NMD
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
 NMD  C5'   C  CH2   0  -0.166  -5.4287   1.5259   2.1694
 NMD  C4'   C  CH1   0  -0.054  -4.9172   0.1333   2.4868
 NMD  O4'   O  O2    0  -0.493  -4.3193  -0.4757   1.3377
 NMD  C3'   C  CH1   0   0.011  -3.8195   0.1476   3.5508
 NMD  O3'   O  OH1   0  -0.671  -3.6605  -1.0973   4.1776
 NMD  C2'   C  CH1   0  -0.178  -2.5913   0.3776   2.6772
 NMD  N2'   N  NH1   0  -0.648  -1.3357   0.0350   3.2666
 NMD  C1'   C  CH1   0   0.253  -2.9322  -0.4650   1.4357
 NMD  N9A   N  NR5   0  -0.538  -2.3674   0.0897   0.2225
 NMD  C8A   C  CR15  0   0.101  -2.9269   1.0112  -0.6196
 NMD  N7A   N  N     0  -0.454  -2.1180   1.3949  -1.5663
 NMD  C5A   C  CR56  0  -0.002  -0.9612   0.7014  -1.3307
 NMD  C6A   C  CR6   0   0.528   0.2941   0.6818  -1.9712
 NMD  N6A   N  NH1   0  -0.644   0.5424   1.4326  -3.0498
 NMD  N1A   N  N     0  -0.505   1.2388  -0.1159  -1.4649
 NMD  C2A   C  CR16  0   0.049   0.9627  -0.8588  -0.3940
 NMD  N3A   N  N     0  -0.454  -0.1642  -0.9237   0.2881
 NMD  C4A   C  CR56  0   0.500  -1.0953  -0.1178  -0.2220
 NMD  C11   C  CH2   0  -0.403   1.8158   1.5439  -3.7286
 NMD  C1    C  CR6   0   0.086   1.6828   1.2726  -5.2052
 NMD  C9    C  CR66  0   0.099   1.4683  -0.0471  -5.7007
 NMD  C8    C  CR16  0  -0.335   1.4224  -1.1851  -4.8589
 NMD  C7    C  CR16  0  -0.255   1.2169  -2.4365  -5.3760
 NMD  C6    C  CR16  0  -0.259   1.0445  -2.6208  -6.7619
 NMD  C2    C  CR16  0  -0.325   1.7382   2.3216  -6.0859
 NMD  C10   C  CR66  0   0.112   1.3052  -0.2386  -7.0995
 NMD  C5    C  CR16  0  -0.311   1.0917  -1.5432  -7.6030
 NMD  C3    C  CR16  0  -0.247   1.5813   2.1297  -7.4739
 NMD  C4    C  CR16  0  -0.327   1.3647   0.8763  -7.9696
 NMD  C7B   C  C     0   0.535  -0.2498   0.8333   3.2076
 NMD  O7B   O  O     0  -0.477  -0.2786   1.9790   2.7874
 NMD  C6B   C  CR6   0  -0.011   1.0149   0.2218   3.7178
 NMD  C5B   C  CR16  0  -0.413   1.3190  -1.1059   3.4501
 NMD  C4B   C  CR6   0   0.442   2.5274  -1.6308   3.9030
 NMD  O2M   O  O2    0  -0.472   2.7659  -2.9154   3.5883
 NMD  C2M   C  CH3   0  -0.441   3.9879  -3.5043   3.9880
 NMD  C3B   C  CR16  0  -0.530   3.4142  -0.8390   4.6307
 NMD  C1B   C  CR16  0  -0.409   1.8956   1.0330   4.4194
 NMD  C2B   C  CR6   0   0.437   3.0897   0.4935   4.8885
 NMD  O1M   O  O2    0  -0.472   3.8828   1.3267   5.5840
 NMD  C1M   C  CH3   0  -0.441   5.1238   0.8502   6.0666
 NMD  O5'   O  OH1   0  -0.666  -6.2815   1.4445   1.0553
 NMD  H5'1  H  HCH2  0   0.226  -5.9493   1.8980   3.0614
 NMD  H5'2  H  HCH2  0   0.204  -4.5928   2.2151   1.9849
 NMD  H4'   H  HCH1  0   0.268  -5.7602  -0.4958   2.7902
 NMD  H3'   H  HCH1  0   0.263  -3.9612   0.9580   4.2749
 NMD  HO3'  H  HOH1  0   0.465  -4.4112  -1.2566   4.7586
 NMD  H2'   H  HCH1  0   0.302  -2.5487   1.4307   2.3962
 NMD  HN2'  H  HNH1  0   0.408  -1.2427  -0.8835   3.6720
 NMD  H1'   H  HCH1  0   0.268  -2.5318  -1.4802   1.5319
 NMD  H8A   H  HCR5  0   0.295  -3.9461   1.3468  -0.4982
 NMD  H6A   H  HNH1  0   0.403  -0.2025   2.0318  -3.3696
 NMD  H2A   H  HCR6  0   0.247   1.7740  -1.4858  -0.0399
 NMD  H111  H  HCH2  0   0.275   2.2143   2.5513  -3.5859
 NMD  H112  H  HCH2  0   0.276   2.5152   0.8598  -3.2518
 NMD  H8    H  HCR6  0   0.259   1.5607  -1.0766  -3.7911
 NMD  H7    H  HCR6  0   0.258   1.1888  -3.2919  -4.7137
 NMD  H6    H  HCR6  0   0.258   0.8797  -3.6147  -7.1568
 NMD  H2    H  HCR6  0   0.256   1.9055   3.3239  -5.7095
 NMD  H5    H  HCR6  0   0.256   0.9693  -1.6759  -8.6713
 NMD  H3    H  HCR6  0   0.259   1.6299   2.9808  -8.1400
 NMD  H4    H  HCR6  0   0.256   1.2409   0.7185  -9.0343
 NMD  H5B   H  HCR6  0   0.265   0.6614  -1.7216   2.8498
 NMD  H2M1  H  HCH3  0   0.263   3.9745  -4.5250   3.6145
 NMD  H2M2  H  HCH3  0   0.231   4.8495  -2.9842   3.5620
 NMD  H2M3  H  HCH3  0   0.231   4.0927  -3.5301   5.0756
 NMD  H3B   H  HCR6  0   0.306   4.3455  -1.2530   4.9895
 NMD  H1B   H  HCR6  0   0.262   1.6583   2.0700   4.6175
 NMD  H1M1  H  HCH3  0   0.263   5.5912   1.6819   6.5873
 NMD  H1M2  H  HCH3  0   0.231   4.9988   0.0216   6.7683
 NMD  H1M3  H  HCH3  0   0.231   5.7816   0.5301   5.2545
 NMD  HO5'  H  HOH1  0   0.461  -6.6238   2.3250   0.8767

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
 NMD  C5'  C4'   single    1.517  0.020  1.517
 NMD  C5'  O5'   single    1.405  0.020  1.405
 NMD  C5'  H5'1  single    0.970  0.020  1.090
 NMD  C5'  H5'2  single    0.970  0.020  1.090
 NMD  C4'  O4'   single    1.431  0.020  1.431
 NMD  C4'  C3'   single    1.529  0.020  1.529
 NMD  C4'  H4'   single    0.970  0.020  1.090
 NMD  O4'  C1'   single    1.391  0.020  1.391
 NMD  C3'  O3'   single    1.403  0.020  1.403
 NMD  C3'  C2'   single    1.525  0.020  1.525
 NMD  C3'  H3'   single    0.970  0.020  1.090
 NMD  O3'  HO3'  single    0.850  0.020  0.980
 NMD  C2'  N2'   single    1.429  0.020  1.429
 NMD  C2'  C1'   single    1.539  0.020  1.539
 NMD  C2'  H2'   single    0.970  0.020  1.090
 NMD  N2'  C7B   single    1.349  0.020  1.349
 NMD  N2'  HN2'  single    0.860  0.020  1.020
 NMD  C1'  N9A   single    1.449  0.020  1.449
 NMD  C1'  H1'   single    0.970  0.020  1.090
 NMD  N9A  C8A   aromatic  1.368  0.020  1.368
 NMD  N9A  C4A   aromatic  1.363  0.020  1.363
 NMD  C8A  N7A   aromatic  1.303  0.020  1.303
 NMD  C8A  H8A   single    0.930  0.020  1.080
 NMD  N7A  C5A   aromatic  1.369  0.020  1.369
 NMD  C5A  C6A   aromatic  1.409  0.020  1.409
 NMD  C5A  C4A   aromatic  1.385  0.020  1.385
 NMD  C6A  N6A   single    1.337  0.020  1.337
 NMD  C6A  N1A   aromatic  1.336  0.020  1.336
 NMD  N6A  C11   single    1.447  0.020  1.447
 NMD  N6A  H6A   single    0.860  0.020  1.020
 NMD  N1A  C2A   aromatic  1.332  0.020  1.332
 NMD  C2A  N3A   aromatic  1.319  0.020  1.319
 NMD  C2A  H2A   single    0.930  0.020  1.080
 NMD  N3A  C4A   aromatic  1.333  0.020  1.333
 NMD  C11  C1    single    1.507  0.020  1.507
 NMD  C11  H111  single    0.970  0.020  1.090
 NMD  C11  H112  single    0.970  0.020  1.090
 NMD  C1   C9    aromatic  1.426  0.020  1.426
 NMD  C1   C2    aromatic  1.371  0.020  1.371
 NMD  C9   C8    aromatic  1.416  0.020  1.416
 NMD  C9   C10   aromatic  1.421  0.020  1.421
 NMD  C8   C7    aromatic  1.370  0.020  1.370
 NMD  C8   H8    single    0.930  0.020  1.080
 NMD  C7   C6    aromatic  1.409  0.020  1.409
 NMD  C7   H7    single    0.930  0.020  1.080
 NMD  C6   C5    aromatic  1.368  0.020  1.368
 NMD  C6   H6    single    0.930  0.020  1.080
 NMD  C2   C3    aromatic  1.410  0.020  1.410
 NMD  C2   H2    single    0.930  0.020  1.080
 NMD  C10  C5    aromatic  1.415  0.020  1.415
 NMD  C10  C4    aromatic  1.415  0.020  1.415
 NMD  C5   H5    single    0.930  0.020  1.080
 NMD  C3   C4    aromatic  1.365  0.020  1.365
 NMD  C3   H3    single    0.930  0.020  1.080
 NMD  C4   H4    single    0.930  0.020  1.080
 NMD  C7B  O7B   double    1.221  0.020  1.221
 NMD  C7B  C6B   single    1.495  0.020  1.495
 NMD  C6B  C5B   aromatic  1.388  0.020  1.388
 NMD  C6B  C1B   aromatic  1.388  0.020  1.388
 NMD  C5B  C4B   aromatic  1.393  0.020  1.393
 NMD  C5B  H5B   single    0.930  0.020  1.080
 NMD  C4B  O2M   single    1.344  0.020  1.344
 NMD  C4B  C3B   aromatic  1.394  0.020  1.394
 NMD  O2M  C2M   single    1.414  0.020  1.414
 NMD  C2M  H2M1  single    0.970  0.020  1.090
 NMD  C2M  H2M2  single    0.970  0.020  1.090
 NMD  C2M  H2M3  single    0.970  0.020  1.090
 NMD  C3B  C2B   aromatic  1.395  0.020  1.395
 NMD  C3B  H3B   single    0.930  0.020  1.080
 NMD  C1B  C2B   aromatic  1.392  0.020  1.392
 NMD  C1B  H1B   single    0.930  0.020  1.080
 NMD  C2B  O1M   single    1.344  0.020  1.344
 NMD  O1M  C1M   single    1.414  0.020  1.414
 NMD  C1M  H1M1  single    0.970  0.020  1.090
 NMD  C1M  H1M2  single    0.970  0.020  1.090
 NMD  C1M  H1M3  single    0.970  0.020  1.090
 NMD  O5'  HO5'  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
 NMD  H5'2  C5'  H5'1  106.53  3.000
 NMD  H5'2  C5'  O5'   111.39  3.000
 NMD  H5'1  C5'  O5'   112.09  3.000
 NMD  H5'2  C5'  C4'   110.75  3.000
 NMD  H5'1  C5'  C4'   107.52  3.000
 NMD  O5'   C5'  C4'   108.50  3.000
 NMD  H4'   C4'  C3'   111.43  3.000
 NMD  H4'   C4'  O4'   107.44  3.000
 NMD  C3'   C4'  O4'   105.23  3.000
 NMD  H4'   C4'  C5'   109.02  3.000
 NMD  C3'   C4'  C5'   112.28  3.000
 NMD  O4'   C4'  C5'   111.31  3.000
 NMD  C1'   O4'  C4'   110.91  3.000
 NMD  H3'   C3'  C2'   111.79  3.000
 NMD  H3'   C3'  O3'   112.06  3.000
 NMD  C2'   C3'  O3'   107.37  3.000
 NMD  H3'   C3'  C4'   111.96  3.000
 NMD  C2'   C3'  C4'   100.43  3.000
 NMD  O3'   C3'  C4'   112.58  3.000
 NMD  HO3'  O3'  C3'   109.16  3.000
 NMD  H2'   C2'  C1'   109.24  3.000
 NMD  H2'   C2'  N2'   107.67  3.000
 NMD  C1'   C2'  N2'   113.34  3.000
 NMD  H2'   C2'  C3'   108.95  3.000
 NMD  C1'   C2'  C3'   101.61  3.000
 NMD  N2'   C2'  C3'   115.81  3.000
 NMD  HN2'  N2'  C7B   118.84  3.000
 NMD  HN2'  N2'  C2'   117.73  3.000
 NMD  C7B   N2'  C2'   123.19  3.000
 NMD  H1'   C1'  N9A   106.61  3.000
 NMD  H1'   C1'  C2'   110.83  3.000
 NMD  N9A   C1'  C2'   112.31  3.000
 NMD  H1'   C1'  O4'   111.32  3.000
 NMD  N9A   C1'  O4'   109.44  3.000
 NMD  C2'   C1'  O4'   106.39  3.000
 NMD  C4A   N9A  C8A   106.47  3.000
 NMD  C4A   N9A  C1'   125.35  3.000
 NMD  C8A   N9A  C1'   127.88  3.000
 NMD  H8A   C8A  N7A   125.18  3.000
 NMD  H8A   C8A  N9A   121.75  3.000
 NMD  N7A   C8A  N9A   113.06  3.000
 NMD  C5A   N7A  C8A   104.49  3.000
 NMD  C4A   C5A  C6A   116.22  3.000
 NMD  C4A   C5A  N7A   110.83  3.000
 NMD  C6A   C5A  N7A   132.94  3.000
 NMD  N1A   C6A  N6A   120.63  3.000
 NMD  N1A   C6A  C5A   117.76  3.000
 NMD  N6A   C6A  C5A   121.61  3.000
 NMD  H6A   N6A  C11   117.11  3.000
 NMD  H6A   N6A  C6A   116.89  3.000
 NMD  C11   N6A  C6A   125.78  3.000
 NMD  C2A   N1A  C6A   119.41  3.000
 NMD  H2A   C2A  N3A   116.22  3.000
 NMD  H2A   C2A  N1A   115.45  3.000
 NMD  N3A   C2A  N1A   128.33  3.000
 NMD  C4A   N3A  C2A   111.67  3.000
 NMD  N3A   C4A  C5A   126.61  3.000
 NMD  N3A   C4A  N9A   128.25  3.000
 NMD  C5A   C4A  N9A   105.15  3.000
 NMD  H112  C11  H111  106.74  3.000
 NMD  H112  C11  C1    111.88  3.000
 NMD  H111  C11  C1    109.03  3.000
 NMD  H112  C11  N6A   108.15  3.000
 NMD  H111  C11  N6A   109.30  3.000
 NMD  C1    C11  N6A   111.59  3.000
 NMD  C2    C1   C9    119.41  3.000
 NMD  C2    C1   C11   119.21  3.000
 NMD  C9    C1   C11   121.36  3.000
 NMD  C10   C9   C8    118.23  3.000
 NMD  C10   C9   C1    118.95  3.000
 NMD  C8    C9   C1    122.82  3.000
 NMD  H8    C8   C7    118.91  3.000
 NMD  H8    C8   C9    120.12  3.000
 NMD  C7    C8   C9    120.97  3.000
 NMD  H7    C7   C6    119.70  3.000
 NMD  H7    C7   C8    119.67  3.000
 NMD  C6    C7   C8    120.63  3.000
 NMD  H6    C6   C5    120.30  3.000
 NMD  H6    C6   C7    119.85  3.000
 NMD  C5    C6   C7    119.84  3.000
 NMD  H2    C2   C3    119.01  3.000
 NMD  H2    C2   C1    119.40  3.000
 NMD  C3    C2   C1    121.59  3.000
 NMD  C4    C10  C5    120.93  3.000
 NMD  C4    C10  C9    119.60  3.000
 NMD  C5    C10  C9    119.47  3.000
 NMD  H5    C5   C10   118.74  3.000
 NMD  H5    C5   C6    120.40  3.000
 NMD  C10   C5   C6    120.86  3.000
 NMD  H3    C3   C4    120.39  3.000
 NMD  H3    C3   C2    119.61  3.000
 NMD  C4    C3   C2    120.01  3.000
 NMD  H4    C4   C3    120.58  3.000
 NMD  H4    C4   C10   118.98  3.000
 NMD  C3    C4   C10   120.44  3.000
 NMD  C6B   C7B  O7B   121.43  3.000
 NMD  C6B   C7B  N2'   115.10  3.000
 NMD  O7B   C7B  N2'   123.47  3.000
 NMD  C1B   C6B  C5B   121.17  3.000
 NMD  C1B   C6B  C7B   118.07  3.000
 NMD  C5B   C6B  C7B   120.72  3.000
 NMD  H5B   C5B  C4B   119.53  3.000
 NMD  H5B   C5B  C6B   121.19  3.000
 NMD  C4B   C5B  C6B   119.19  3.000
 NMD  C3B   C4B  O2M   123.53  3.000
 NMD  C3B   C4B  C5B   120.50  3.000
 NMD  O2M   C4B  C5B   115.98  3.000
 NMD  C2M   O2M  C4B   119.03  3.000
 NMD  H2M3  C2M  H2M2  108.88  3.000
 NMD  H2M3  C2M  H2M1  108.72  3.000
 NMD  H2M2  C2M  H2M1  108.82  3.000
 NMD  H2M3  C2M  O2M   111.96  3.000
 NMD  H2M2  C2M  O2M   111.90  3.000
 NMD  H2M1  C2M  O2M   106.45  3.000
 NMD  H3B   C3B  C2B   120.32  3.000
 NMD  H3B   C3B  C4B   120.27  3.000
 NMD  C2B   C3B  C4B   119.40  3.000
 NMD  H1B   C1B  C2B   119.86  3.000
 NMD  H1B   C1B  C6B   120.90  3.000
 NMD  C2B   C1B  C6B   119.23  3.000
 NMD  O1M   C2B  C1B   116.13  3.000
 NMD  O1M   C2B  C3B   123.39  3.000
 NMD  C1B   C2B  C3B   120.49  3.000
 NMD  C1M   O1M  C2B   119.04  3.000
 NMD  H1M3  C1M  H1M2  108.90  3.000
 NMD  H1M3  C1M  H1M1  108.74  3.000
 NMD  H1M2  C1M  H1M1  108.76  3.000
 NMD  H1M3  C1M  O1M   111.92  3.000
 NMD  H1M2  C1M  O1M   111.97  3.000
 NMD  H1M1  C1M  O1M   106.44  3.000
 NMD  HO5'  O5'  C5'   108.08  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
 NMD  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NMD  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NMD  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NMD  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NMD  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NMD  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NMD  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NMD  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NMD  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NMD  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NMD  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NMD  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NMD  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NMD  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NMD  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NMD  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NMD  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NMD  CONST_18  C7    C8   C9   C1    180.00   0.0  0
 NMD  CONST_19  C5    C10  C9   C1    180.00   0.0  0
 NMD  CONST_20  C4    C10  C9   C1      0.00   0.0  0
 NMD  CONST_21  C4    C3   C2   C1      0.00   0.0  0
 NMD  CONST_22  C3    C2   C1   C9      0.00   0.0  0
 NMD  CONST_23  C6    C7   C8   C9      0.00   0.0  0
 NMD  CONST_24  C6    C5   C10  C9      0.00   0.0  0
 NMD  CONST_25  C3    C4   C10  C9      0.00   0.0  0
 NMD  CONST_26  C2    C1   C9   C8    180.00   0.0  0
 NMD  CONST_27  C5    C10  C9   C8      0.00   0.0  0
 NMD  CONST_28  C4    C10  C9   C8    180.00   0.0  0
 NMD  CONST_29  C5    C6   C7   C8      0.00   0.0  0
 NMD  CONST_30  C10   C9   C8   C7      0.00   0.0  0
 NMD  CONST_31  C10   C5   C6   C7      0.00   0.0  0
 NMD  CONST_32  C4    C10  C5   C6    180.00   0.0  0
 NMD  CONST_33  C10   C9   C1   C2      0.00   0.0  0
 NMD  CONST_34  C10   C4   C3   C2      0.00   0.0  0
 NMD  CONST_35  C3    C4   C10  C5    180.00   0.0  0
 NMD  CONST_36  C3B   C4B  C5B  C6B     0.00   0.0  0
 NMD  CONST_37  C3B   C2B  C1B  C6B     0.00   0.0  0
 NMD  CONST_38  C2B   C1B  C6B  C5B     0.00   0.0  0
 NMD  CONST_39  C2B   C3B  C4B  C5B     0.00   0.0  0
 NMD  CONST_40  C1B   C6B  C5B  C4B     0.00   0.0  0
 NMD  CONST_41  C1B   C2B  C3B  C4B     0.00   0.0  0
 NMD  CONST_42  N7A   C8A  N9A  C1'   180.00   0.0  0
 NMD  CONST_43  C5A   C4A  N9A  C1'   180.00   0.0  0
 NMD  CONST_44  N3A   C4A  N9A  C1'     0.00   0.0  0
 NMD  CONST_45  N6A   C6A  C5A  N7A     0.00   0.0  0
 NMD  CONST_46  C4A   C5A  C6A  N6A   180.00   0.0  0
 NMD  CONST_47  C2A   N1A  C6A  N6A   180.00   0.0  0
 NMD  CONST_48  C8    C9   C1   C11     0.00   0.0  0
 NMD  CONST_49  C10   C9   C1   C11   180.00   0.0  0
 NMD  CONST_50  C3    C2   C1   C11   180.00   0.0  0
 NMD  CONST_51  C4B   C5B  C6B  C7B   180.00   0.0  0
 NMD  CONST_52  C2B   C1B  C6B  C7B   180.00   0.0  0
 NMD  CONST_53  O2M   C4B  C5B  C6B   180.00   0.0  0
 NMD  CONST_54  O1M   C2B  C1B  C6B   180.00   0.0  0
 NMD  CONST_55  O1M   C2B  C3B  C4B   180.00   0.0  0
 NMD  CONST_56  C2B   C3B  C4B  O2M   180.00   0.0  0
 NMD  CONST_57  H8A   C8A  N9A  C1'     0.00   0.0  0
 NMD  CONST_58  H2A   C2A  N1A  C6A   180.00   0.0  0
 NMD  CONST_59  H8    C8   C9   C1      0.00   0.0  0
 NMD  CONST_60  H3    C3   C2   C1    180.00   0.0  0
 NMD  CONST_61  H2    C2   C1   C9    180.00   0.0  0
 NMD  CONST_62  H7    C7   C8   C9    180.00   0.0  0
 NMD  CONST_63  H5    C5   C10  C9    180.00   0.0  0
 NMD  CONST_64  H4    C4   C10  C9    180.00   0.0  0
 NMD  CONST_65  H6    C6   C7   C8    180.00   0.0  0
 NMD  CONST_66  H1B   C1B  C6B  C5B   180.00   0.0  0
 NMD  CONST_67  H3B   C3B  C4B  C5B   180.00   0.0  0
 NMD  CONST_68  H5B   C5B  C4B  C3B   180.00   0.0  0
 NMD  CONST_69  C6B   C7B  N2'  C2'   180.00   0.0  0
 NMD  CONST_70  C11   N6A  C6A  C5A   180.00   0.0  0
 NMD  CONST_71  C11   N6A  C6A  N1A     0.00   0.0  0
 NMD  CONST_72  H6A   N6A  C6A  C5A     0.00   0.0  0
 NMD  CONST_73  O7B   C7B  N2'  C2'     0.00   0.0  0
 NMD  CONST_74  HN2'  N2'  C7B  C6B     0.00   0.0  0
 NMD  Var_01    C5B   C6B  C7B  N2'    39.82  30.0  2
 NMD  Var_02    C1    C11  N6A  C6A   127.34  30.0  3
 NMD  Var_03    C9    C1   C11  N6A   -73.01  30.0  2
 NMD  Var_04    C3B   C4B  O2M  C2M    -1.21  30.0  1
 NMD  Var_05    H2M1  C2M  O2M  C4B  -178.85  30.0  3
 NMD  Var_06    H1M1  C1M  O1M  C2B   179.76  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
 NMD  chir_01  C4'  C5'  O4'  C3'  negativ
 NMD  chir_02  C3'  O3'  C4'  C2'  positiv
 NMD  chir_03  C2'  N2'  C3'  C1'  positiv
 NMD  chir_04  C1'  O4'  N9A  C2'  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
 NMD  plan-1  C7B   0.020
 NMD  plan-1  C6B   0.020
 NMD  plan-1  C5B   0.020
 NMD  plan-1  C4B   0.020
 NMD  plan-1  O2M   0.020
 NMD  plan-1  C3B   0.020
 NMD  plan-1  C1B   0.020
 NMD  plan-1  C2B   0.020
 NMD  plan-1  O1M   0.020
 NMD  plan-1  H5B   0.020
 NMD  plan-1  H3B   0.020
 NMD  plan-1  H1B   0.020
 NMD  plan-2  C1'   0.020
 NMD  plan-2  N9A   0.020
 NMD  plan-2  C8A   0.020
 NMD  plan-2  N7A   0.020
 NMD  plan-2  C5A   0.020
 NMD  plan-2  C6A   0.020
 NMD  plan-2  N6A   0.020
 NMD  plan-2  N1A   0.020
 NMD  plan-2  C2A   0.020
 NMD  plan-2  N3A   0.020
 NMD  plan-2  C4A   0.020
 NMD  plan-2  H8A   0.020
 NMD  plan-2  H2A   0.020
 NMD  plan-3  C11   0.020
 NMD  plan-3  C1    0.020
 NMD  plan-3  C9    0.020
 NMD  plan-3  C8    0.020
 NMD  plan-3  C7    0.020
 NMD  plan-3  C6    0.020
 NMD  plan-3  C2    0.020
 NMD  plan-3  C10   0.020
 NMD  plan-3  C5    0.020
 NMD  plan-3  C3    0.020
 NMD  plan-3  C4    0.020
 NMD  plan-3  H8    0.020
 NMD  plan-3  H7    0.020
 NMD  plan-3  H6    0.020
 NMD  plan-3  H2    0.020
 NMD  plan-3  H5    0.020
 NMD  plan-3  H3    0.020
 NMD  plan-3  H4    0.020
 NMD  plan-4  C6A   0.020
 NMD  plan-4  N6A   0.020
 NMD  plan-4  C11   0.020
 NMD  plan-4  H6A   0.020
 NMD  plan-5  C2'   0.020
 NMD  plan-5  N2'   0.020
 NMD  plan-5  C7B   0.020
 NMD  plan-5  O7B   0.020
 NMD  plan-5  C6B   0.020
 NMD  plan-5  HN2'  0.020

