# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 18:19:35 2022
#   Inital geometry file: a 238 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC
#
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
 NGM  NGM  'methyl (2R,3S,4R,5R,6R,11S,13S,14R)-11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-3,4,5,6,9,11,12,13,14,16-decahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-14-carboxylate'  ligand  105  56  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NGM
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
 NGM  C1    C  CR66  0   0.393  19.1091  3.4382  20.3341
 NGM  C2    C  CR66  0   0.046  18.3822  2.6978  21.2885
 NGM  C3    C  CR16  0  -0.398  17.4552  1.7794  20.8670
 NGM  C4    C  CR6   0   0.364  17.2201  1.5436  19.5081
 NGM  C5    C  CR6   0   0.428  17.6813  1.9928  17.1288
 NGM  C6    C  CR6   0   0.364  18.2099  2.5559  14.7301
 NGM  C7    C  CH1   0  -0.105  18.6198  3.1521  12.3108
 NGM  C8    C  CH2   0  -0.471  19.6661  3.7679  11.3921
 NGM  C9    C  CT    0   0.243  20.2612  5.0846  11.8709
 NGM  C10   C  CH1   0  -0.527  20.8599  4.8924  13.2830
 NGM  C11   C  CR16  0  -0.346  20.1615  4.3316  15.5846
 NGM  C12   C  CR6   0   0.332  19.6943  3.9342  17.9564
 NGM  C13   C  CH3   0  -0.689  19.2445  6.2188  11.9182
 NGM  C14   C  C     0   0.641  22.1874  4.1601  13.1899
 NGM  C16   C  CR66  0  -0.170  18.9149  3.2070  18.9710
 NGM  C17   C  CR66  0  -0.223  17.9534  2.2557  18.5501
 NGM  C18   C  CR66  0  -0.132  18.4322  2.7345  16.1094
 NGM  C19   C  CR6   0  -0.042  18.9607  3.2810  13.7794
 NGM  C20   C  CR6   0   0.144  19.9509  4.1446  14.2225
 NGM  C21   C  CR66  0  -0.030  19.4117  3.6508  16.5182
 NGM  C22   C  CH3   0  -0.690  18.6900  1.6765  23.5715
 NGM  C25   C  CH3   0  -0.684  16.7072  5.1357   8.1623
 NGM  C28   C  CH3   0  -0.713  15.0926  5.7674  12.3656
 NGM  C30   C  CR16  0   0.201  20.1022  4.6593  22.1041
 NGM  C31   C  CH1   0   0.021  19.1352  5.7655  22.5213
 NGM  C32   C  CH1   0  -0.166  17.6745  5.2916  22.5750
 NGM  C33   C  CH1   0   0.087  17.6020  3.9558  23.3253
 NGM  C34   C  CR6   0   0.108  18.6426  2.9572  22.7545
 NGM  C1'   C  CH1   0   0.274  16.4756  3.1285  11.2149
 NGM  C2'   C  CH1   0  -0.011  15.0129  3.3413  11.6346
 NGM  C3'   C  CT    0   0.212  14.5076  4.7772  11.3561
 NGM  C4'   C  CH1   0   0.066  14.8738  5.1487   9.9082
 NGM  C5'   C  CH1   0  -0.008  16.3581  4.9072   9.6185
 NGM  N1    N  NT    0  -0.408  16.7472  6.2580  23.1339
 NGM  O1    O  O     0  -0.454  19.9979  4.3598  20.7236
 NGM  O2    O  O     0  -0.472  19.9409  3.5284  22.8778
 NGM  O4    O  OH1   0  -0.622  16.2969  0.6357  19.2087
 NGM  O5    O  O     0  -0.449  16.8300  1.1573  16.8241
 NGM  O6    O  OH1   0  -0.576  17.2766  1.6820  14.3599
 NGM  O7    O  O2    0  -0.501  17.3179  3.7148  12.1663
 NGM  O9    O  OH1   0  -0.666  21.2884  5.3820  10.9474
 NGM  O10   O  O2    0  -0.442  23.2094  4.9968  13.2508
 NGM  O14   O  O     0  -0.432  22.3004  2.9663  13.0784
 NGM  O12   O  O     0  -0.363  20.5530  4.7453  18.2370
 NGM  O15   O  OH1   0  -0.659  19.3134  6.8468  21.6413
 NGM  O16   O  OH1   0  -0.647  16.3025  3.4495  23.2132
 NGM  O1'   O  O2    0  -0.490  16.7106  3.5632   9.9167
 NGM  O2'   O  O2    0  -0.488  14.2131  2.4507  10.8974
 NGM  O3'   O  O2    0  -0.492  13.0945  4.8100  11.3847
 NGM  O4'   O  O2    0  -0.496  14.6074  6.5047   9.6503
 NGM  H3    H  HCR6  0   0.275  16.8819  1.2053  21.5822
 NGM  H7    H  HCH1  0   0.258  18.5794  2.0871  12.0323
 NGM  H81   H  HCH2  0   0.264  20.4696  3.0369  11.2797
 NGM  H82   H  HCH2  0   0.275  19.2333  3.8982  10.3993
 NGM  H10   H  HCH1  0   0.301  21.0492  5.8820  13.7103
 NGM  H11   H  HCR6  0   0.266  20.9232  5.0266  15.9114
 NGM  H131  H  HCH3  0   0.243  19.7389  7.1580  12.1774
 NGM  H132  H  HCH3  0   0.250  18.7651  6.3436  10.9480
 NGM  H133  H  HCH3  0   0.243  18.4679  6.0449  12.6610
 NGM  H151  H  HCH3  0   0.252  25.2060  5.2816  13.1996
 NGM  H152  H  HCH3  0   0.240  24.7290  3.7328  13.9259
 NGM  H153  H  HCH3  0   0.240  24.6519  3.9496  12.1635
 NGM  H221  H  HCH3  0   0.255  18.9483  1.9065  24.6061
 NGM  H222  H  HCH3  0   0.246  17.7361  1.1529  23.5780
 NGM  H223  H  HCH3  0   0.256  19.4374  0.9930  23.1693
 NGM  H231  H  HCH3  0   0.232  15.8256  6.6376  21.3008
 NGM  H232  H  HCH3  0   0.225  15.2635  7.6307  22.6402
 NGM  H233  H  HCH3  0   0.192  16.8049  7.9957  21.8674
 NGM  H241  H  HCH3  0   0.239  17.5396  6.1835  25.0759
 NGM  H242  H  HCH3  0   0.197  17.9036  7.6936  24.2308
 NGM  H243  H  HCH3  0   0.240  16.2749  7.3746  24.8224
 NGM  H252  H  HCH3  0   0.226  16.1308  4.4782   7.5090
 NGM  H253  H  HCH3  0   0.237  16.5064  6.1657   7.8742
 NGM  H261  H  HCH3  0   0.226  13.4382  7.8336   8.6736
 NGM  H262  H  HCH3  0   0.205  13.5095  6.2436   7.9012
 NGM  H263  H  HCH3  0   0.211  12.5393  6.4757   9.3673
 NGM  H271  H  HCH3  0   0.236  11.3860  4.5466  12.4156
 NGM  H272  H  HCH3  0   0.209  12.7233  3.5875  13.0474
 NGM  H273  H  HCH3  0   0.211  12.6537  5.3288  13.3627
 NGM  H281  H  HCH3  0   0.243  14.5774  6.7246  12.2975
 NGM  H282  H  HCH3  0   0.237  14.9875  5.4013  13.3875
 NGM  H283  H  HCH3  0   0.257  16.1521  5.9521  12.2084
 NGM  H291  H  HCH3  0   0.237  13.4039  0.5968  10.8563
 NGM  H292  H  HCH3  0   0.209  15.0085  0.6432  11.5964
 NGM  H293  H  HCH3  0   0.211  13.6072  1.2582  12.4889
 NGM  H30   H  HCR6  0   0.267  21.1289  5.0041  22.2391
 NGM  H31   H  HCH1  0   0.242  19.4482  6.0340  23.5394
 NGM  H32   H  HCH1  0   0.254  17.3342  5.1114  21.5484
 NGM  H33   H  HCH1  0   0.234  17.8778  4.1157  24.3784
 NGM  H1'   H  HCH1  0   0.233  16.6698  2.0467  11.1755
 NGM  H2'   H  HCH1  0   0.233  14.9364  3.1260  12.7104
 NGM  H4'   H  HCH1  0   0.229  14.2911  4.5045   9.2334
 NGM  H5'   H  HCH1  0   0.229  16.9517  5.5971  10.2292
 NGM  HO4   H  HOH1  0   0.481  16.2546  0.5900  18.2224
 NGM  HO6   H  HOH1  0   0.492  17.2704  1.5297  13.4096
 NGM  HO9   H  HOH1  0   0.449  21.6220  6.2693  11.1231
 NGM  H15   H  HOH1  0   0.460  19.2139  7.6680  22.1307
 NGM  H16   H  HOH1  0   0.458  16.1348  2.8469  23.9436
 NGM  H251  H  HCH3  0   0.241  17.7674  4.9462   7.9913
 NGM  C15   C  CH3   0  -0.424  24.5202  4.4428  13.1263
 NGM  C23   C  CH3   0  -0.511  16.1498  7.1753  22.1922
 NGM  C24   C  CH3   0  -0.543  17.1455  6.9056  24.3602
 NGM  C26   C  CH3   0  -0.404  13.4676  6.7612   8.8660
 NGM  C27   C  CH3   0  -0.416  12.4576  4.5567  12.6125
 NGM  C29   C  CH3   0  -0.410  14.0617  1.1858  11.4941

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
 NGM  C1   C2    aromatic  1.410  0.020  1.410
 NGM  C1   C16   aromatic  1.396  0.020  1.396
 NGM  C1   O1    single    1.338  0.020  1.338
 NGM  C2   C3    aromatic  1.371  0.020  1.371
 NGM  C2   C34   single    1.511  0.020  1.511
 NGM  C3   C4    aromatic  1.399  0.020  1.399
 NGM  C3   H3    single    0.930  0.020  1.080
 NGM  C4   C17   aromatic  1.401  0.020  1.401
 NGM  C4   O4    single    1.329  0.020  1.329
 NGM  C5   C17   single    1.471  0.020  1.471
 NGM  C5   C18   single    1.467  0.020  1.467
 NGM  C5   O5    double    1.231  0.020  1.231
 NGM  C6   C18   aromatic  1.408  0.020  1.408
 NGM  C6   C19   aromatic  1.412  0.020  1.412
 NGM  C6   O6    single    1.331  0.020  1.331
 NGM  C7   C8    single    1.522  0.020  1.522
 NGM  C7   C19   single    1.513  0.020  1.513
 NGM  C7   O7    single    1.426  0.020  1.426
 NGM  C7   H7    single    0.970  0.020  1.090
 NGM  C8   C9    single    1.522  0.020  1.522
 NGM  C8   H81   single    0.970  0.020  1.090
 NGM  C8   H82   single    0.970  0.020  1.090
 NGM  C9   C10   single    1.546  0.020  1.546
 NGM  C9   C13   single    1.524  0.020  1.524
 NGM  C9   O9    single    1.413  0.020  1.413
 NGM  C10  C14   single    1.519  0.020  1.519
 NGM  C10  C20   single    1.506  0.020  1.506
 NGM  C10  H10   single    0.970  0.020  1.090
 NGM  C11  C20   aromatic  1.391  0.020  1.391
 NGM  C11  C21   aromatic  1.377  0.020  1.377
 NGM  C11  H11   single    0.930  0.020  1.080
 NGM  C12  C16   single    1.472  0.020  1.472
 NGM  C12  C21   single    1.493  0.020  1.493
 NGM  C12  O12   double    1.214  0.020  1.214
 NGM  C13  H131  single    0.970  0.020  1.090
 NGM  C13  H132  single    0.970  0.020  1.090
 NGM  C13  H133  single    0.970  0.020  1.090
 NGM  C14  O10   single    1.322  0.020  1.322
 NGM  C14  O14   double    1.204  0.020  1.204
 NGM  C15  O10   single    1.428  0.020  1.428
 NGM  C15  H151  single    0.970  0.020  1.090
 NGM  C15  H152  single    0.970  0.020  1.090
 NGM  C15  H153  single    0.970  0.020  1.090
 NGM  C16  C17   aromatic  1.417  0.020  1.417
 NGM  C18  C21   aromatic  1.402  0.020  1.402
 NGM  C19  C20   aromatic  1.387  0.020  1.387
 NGM  C22  C34   single    1.520  0.020  1.520
 NGM  C22  H221  single    0.970  0.020  1.090
 NGM  C22  H222  single    0.970  0.020  1.090
 NGM  C22  H223  single    0.970  0.020  1.090
 NGM  C23  N1    single    1.444  0.020  1.444
 NGM  C23  H231  single    0.970  0.020  1.090
 NGM  C23  H232  single    0.970  0.020  1.090
 NGM  C23  H233  single    0.970  0.020  1.090
 NGM  C24  N1    single    1.443  0.020  1.443
 NGM  C24  H241  single    0.970  0.020  1.090
 NGM  C24  H242  single    0.970  0.020  1.090
 NGM  C24  H243  single    0.970  0.020  1.090
 NGM  C25  C5'   single    1.515  0.020  1.515
 NGM  C25  H251  single    0.970  0.020  1.090
 NGM  C25  H252  single    0.970  0.020  1.090
 NGM  C25  H253  single    0.970  0.020  1.090
 NGM  C26  O4'   single    1.407  0.020  1.407
 NGM  C26  H261  single    0.970  0.020  1.090
 NGM  C26  H262  single    0.970  0.020  1.090
 NGM  C26  H263  single    0.970  0.020  1.090
 NGM  C27  O3'   single    1.406  0.020  1.406
 NGM  C27  H271  single    0.970  0.020  1.090
 NGM  C27  H272  single    0.970  0.020  1.090
 NGM  C27  H273  single    0.970  0.020  1.090
 NGM  C28  C3'   single    1.530  0.020  1.530
 NGM  C28  H281  single    0.970  0.020  1.090
 NGM  C28  H282  single    0.970  0.020  1.090
 NGM  C28  H283  single    0.970  0.020  1.090
 NGM  C29  O2'   single    1.407  0.020  1.407
 NGM  C29  H291  single    0.970  0.020  1.090
 NGM  C29  H292  single    0.970  0.020  1.090
 NGM  C29  H293  single    0.970  0.020  1.090
 NGM  C30  C31   single    1.527  0.020  1.527
 NGM  C30  O1    single    1.416  0.020  1.416
 NGM  C30  O2    single    1.380  0.020  1.380
 NGM  C30  H30   single    0.970  0.020  1.090
 NGM  C31  C32   single    1.537  0.020  1.537
 NGM  C31  O15   single    1.406  0.020  1.406
 NGM  C31  H31   single    0.970  0.020  1.090
 NGM  C32  C33   single    1.534  0.020  1.534
 NGM  C32  N1    single    1.451  0.020  1.451
 NGM  C32  H32   single    0.970  0.020  1.090
 NGM  C33  C34   single    1.551  0.020  1.551
 NGM  C33  O16   single    1.399  0.020  1.399
 NGM  C33  H33   single    0.970  0.020  1.090
 NGM  C34  O2    single    1.424  0.020  1.424
 NGM  C1'  C2'   single    1.537  0.020  1.537
 NGM  C1'  O7    single    1.399  0.020  1.399
 NGM  C1'  O1'   single    1.389  0.020  1.389
 NGM  C1'  H1'   single    0.970  0.020  1.090
 NGM  C2'  C3'   single    1.548  0.020  1.548
 NGM  C2'  O2'   single    1.406  0.020  1.406
 NGM  C2'  H2'   single    0.970  0.020  1.090
 NGM  C3'  C4'   single    1.539  0.020  1.539
 NGM  C3'  O3'   single    1.414  0.020  1.414
 NGM  C4'  C5'   single    1.531  0.020  1.531
 NGM  C4'  O4'   single    1.406  0.020  1.406
 NGM  C4'  H4'   single    0.970  0.020  1.090
 NGM  C5'  O1'   single    1.421  0.020  1.421
 NGM  C5'  H5'   single    0.970  0.020  1.090
 NGM  O4   HO4   single    0.850  0.020  0.980
 NGM  O6   HO6   single    0.850  0.020  0.980
 NGM  O9   HO9   single    0.850  0.020  0.980
 NGM  O15  H15   single    0.850  0.020  0.980
 NGM  O16  H16   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
 NGM  O1    C1   C16   119.38  3.000
 NGM  O1    C1   C2    120.47  3.000
 NGM  C16   C1   C2    120.15  3.000
 NGM  C34   C2   C3    121.97  3.000
 NGM  C34   C2   C1    118.54  3.000
 NGM  C3    C2   C1    119.49  3.000
 NGM  H3    C3   C4    117.63  3.000
 NGM  H3    C3   C2    120.70  3.000
 NGM  C4    C3   C2    121.67  3.000
 NGM  O4    C4   C17   123.83  3.000
 NGM  O4    C4   C3    116.79  3.000
 NGM  C17   C4   C3    119.38  3.000
 NGM  O5    C5   C18   121.67  3.000
 NGM  O5    C5   C17   119.24  3.000
 NGM  C18   C5   C17   119.10  3.000
 NGM  O6    C6   C19   121.52  3.000
 NGM  O6    C6   C18   117.79  3.000
 NGM  C19   C6   C18   120.69  3.000
 NGM  H7    C7   O7    108.81  3.000
 NGM  H7    C7   C19   109.64  3.000
 NGM  O7    C7   C19   105.69  3.000
 NGM  H7    C7   C8    105.29  3.000
 NGM  O7    C7   C8    114.00  3.000
 NGM  C19   C7   C8    113.36  3.000
 NGM  H82   C8   H81   106.15  3.000
 NGM  H82   C8   C9    109.76  3.000
 NGM  H81   C8   C9    108.89  3.000
 NGM  H82   C8   C7    108.96  3.000
 NGM  H81   C8   C7    107.28  3.000
 NGM  C9    C8   C7    115.39  3.000
 NGM  O9    C9   C13   110.41  3.000
 NGM  O9    C9   C10   109.98  3.000
 NGM  C13   C9   C10   108.82  3.000
 NGM  O9    C9   C8    105.11  3.000
 NGM  C13   C9   C8    113.12  3.000
 NGM  C10   C9   C8    109.34  3.000
 NGM  H10   C10  C20   108.05  3.000
 NGM  H10   C10  C14   107.98  3.000
 NGM  C20   C10  C14   109.05  3.000
 NGM  H10   C10  C9    108.13  3.000
 NGM  C20   C10  C9    113.44  3.000
 NGM  C14   C10  C9    110.03  3.000
 NGM  H11   C11  C21   119.75  3.000
 NGM  H11   C11  C20   119.27  3.000
 NGM  C21   C11  C20   120.99  3.000
 NGM  O12   C12  C21   118.91  3.000
 NGM  O12   C12  C16   123.05  3.000
 NGM  C21   C12  C16   118.04  3.000
 NGM  H133  C13  H132  108.18  3.000
 NGM  H133  C13  H131  107.35  3.000
 NGM  H132  C13  H131  108.18  3.000
 NGM  H133  C13  C9    112.22  3.000
 NGM  H132  C13  C9    110.56  3.000
 NGM  H131  C13  C9    110.20  3.000
 NGM  O14   C14  O10   123.99  3.000
 NGM  O14   C14  C10   124.44  3.000
 NGM  O10   C14  C10   111.57  3.000
 NGM  C17   C16  C12   119.11  3.000
 NGM  C17   C16  C1    119.72  3.000
 NGM  C12   C16  C1    121.17  3.000
 NGM  C16   C17  C5    122.19  3.000
 NGM  C16   C17  C4    119.57  3.000
 NGM  C5    C17  C4    118.24  3.000
 NGM  C21   C18  C6    118.59  3.000
 NGM  C21   C18  C5    119.03  3.000
 NGM  C6    C18  C5    122.38  3.000
 NGM  C20   C19  C7    121.60  3.000
 NGM  C20   C19  C6    118.98  3.000
 NGM  C7    C19  C6    119.34  3.000
 NGM  C19   C20  C11   120.32  3.000
 NGM  C19   C20  C10   122.75  3.000
 NGM  C11   C20  C10   116.92  3.000
 NGM  C18   C21  C12   122.49  3.000
 NGM  C18   C21  C11   120.38  3.000
 NGM  C12   C21  C11   117.13  3.000
 NGM  H223  C22  H222  107.55  3.000
 NGM  H223  C22  H221  108.66  3.000
 NGM  H222  C22  H221  107.66  3.000
 NGM  H223  C22  C34   110.58  3.000
 NGM  H222  C22  C34   112.42  3.000
 NGM  H221  C22  C34   109.85  3.000
 NGM  H253  C25  H252  108.31  3.000
 NGM  H253  C25  H251  107.59  3.000
 NGM  H252  C25  H251  108.36  3.000
 NGM  H253  C25  C5'   110.78  3.000
 NGM  H252  C25  C5'   111.28  3.000
 NGM  H251  C25  C5'   110.40  3.000
 NGM  H283  C28  H282  106.65  3.000
 NGM  H283  C28  H281  107.62  3.000
 NGM  H282  C28  H281  107.94  3.000
 NGM  H283  C28  C3'   112.78  3.000
 NGM  H282  C28  C3'   111.35  3.000
 NGM  H281  C28  C3'   110.27  3.000
 NGM  H30   C30  O2    107.43  3.000
 NGM  H30   C30  O1    104.87  3.000
 NGM  O2    C30  O1    111.39  3.000
 NGM  H30   C30  C31   109.45  3.000
 NGM  O2    C30  C31   111.50  3.000
 NGM  O1    C30  C31   111.88  3.000
 NGM  H31   C31  O15   110.86  3.000
 NGM  H31   C31  C32   108.29  3.000
 NGM  O15   C31  C32   112.32  3.000
 NGM  H31   C31  C30   104.46  3.000
 NGM  O15   C31  C30   107.81  3.000
 NGM  C32   C31  C30   112.84  3.000
 NGM  H32   C32  N1    105.76  3.000
 NGM  H32   C32  C33   107.47  3.000
 NGM  N1    C32  C33   111.18  3.000
 NGM  H32   C32  C31   108.24  3.000
 NGM  N1    C32  C31   114.55  3.000
 NGM  C33   C32  C31   109.31  3.000
 NGM  H33   C33  O16   111.23  3.000
 NGM  H33   C33  C34   106.12  3.000
 NGM  O16   C33  C34   111.14  3.000
 NGM  H33   C33  C32   109.26  3.000
 NGM  O16   C33  C32   108.66  3.000
 NGM  C34   C33  C32   110.42  3.000
 NGM  O2    C34  C33   108.76  3.000
 NGM  O2    C34  C22   105.25  3.000
 NGM  C33   C34  C22   111.45  3.000
 NGM  O2    C34  C2    108.06  3.000
 NGM  C33   C34  C2    110.60  3.000
 NGM  C22   C34  C2    112.47  3.000
 NGM  H1'   C1'  O1'   104.15  3.000
 NGM  H1'   C1'  O7    109.28  3.000
 NGM  O1'   C1'  O7    113.73  3.000
 NGM  H1'   C1'  C2'   108.31  3.000
 NGM  O1'   C1'  C2'   111.90  3.000
 NGM  O7    C1'  C2'   109.22  3.000
 NGM  H2'   C2'  O2'   110.45  3.000
 NGM  H2'   C2'  C3'   109.57  3.000
 NGM  O2'   C2'  C3'   107.92  3.000
 NGM  H2'   C2'  C1'   107.84  3.000
 NGM  O2'   C2'  C1'   108.09  3.000
 NGM  C3'   C2'  C1'   112.97  3.000
 NGM  O3'   C3'  C4'   104.55  3.000
 NGM  O3'   C3'  C2'   110.14  3.000
 NGM  C4'   C3'  C2'   108.39  3.000
 NGM  O3'   C3'  C28   110.72  3.000
 NGM  C4'   C3'  C28   111.93  3.000
 NGM  C2'   C3'  C28   110.91  3.000
 NGM  H4'   C4'  O4'   110.61  3.000
 NGM  H4'   C4'  C5'   107.76  3.000
 NGM  O4'   C4'  C5'   107.52  3.000
 NGM  H4'   C4'  C3'   108.05  3.000
 NGM  O4'   C4'  C3'   111.12  3.000
 NGM  C5'   C4'  C3'   111.75  3.000
 NGM  H5'   C5'  O1'   110.13  3.000
 NGM  H5'   C5'  C4'   108.68  3.000
 NGM  O1'   C5'  C4'   110.48  3.000
 NGM  H5'   C5'  C25   108.41  3.000
 NGM  O1'   C5'  C25   106.69  3.000
 NGM  C4'   C5'  C25   112.42  3.000
 NGM  C32   N1   C24   116.73  3.000
 NGM  C32   N1   C23   115.86  3.000
 NGM  C24   N1   C23   112.54  3.000
 NGM  C30   O1   C1    118.56  3.000
 NGM  C34   O2   C30   112.76  3.000
 NGM  HO4   O4   C4    106.63  3.000
 NGM  HO6   O6   C6    112.52  3.000
 NGM  C1'   O7   C7    116.95  3.000
 NGM  HO9   O9   C9    109.03  3.000
 NGM  C15   O10  C14   117.38  3.000
 NGM  H15   O15  C31   108.99  3.000
 NGM  H16   O16  C33   109.14  3.000
 NGM  C5'   O1'  C1'   116.75  3.000
 NGM  C2'   O2'  C29   114.11  3.000
 NGM  C3'   O3'  C27   117.78  3.000
 NGM  C4'   O4'  C26   115.56  3.000
 NGM  H153  C15  H152  109.29  3.000
 NGM  H153  C15  H151  109.45  3.000
 NGM  H152  C15  H151  109.44  3.000
 NGM  H153  C15  O10   111.31  3.000
 NGM  H152  C15  O10   111.38  3.000
 NGM  H151  C15  O10   105.91  3.000
 NGM  H233  C23  H232  107.07  3.000
 NGM  H233  C23  H231  107.68  3.000
 NGM  H232  C23  H231  107.43  3.000
 NGM  H233  C23  N1    114.86  3.000
 NGM  H232  C23  N1    109.45  3.000
 NGM  H231  C23  N1    110.05  3.000
 NGM  H243  C24  H242  106.93  3.000
 NGM  H243  C24  H241  107.14  3.000
 NGM  H242  C24  H241  107.59  3.000
 NGM  H243  C24  N1    109.43  3.000
 NGM  H242  C24  N1    114.30  3.000
 NGM  H241  C24  N1    111.13  3.000
 NGM  H263  C26  H262  108.24  3.000
 NGM  H263  C26  H261  108.36  3.000
 NGM  H262  C26  H261  108.08  3.000
 NGM  H263  C26  O4'   112.63  3.000
 NGM  H262  C26  O4'   111.94  3.000
 NGM  H261  C26  O4'   107.43  3.000
 NGM  H273  C27  H272  107.98  3.000
 NGM  H273  C27  H271  107.86  3.000
 NGM  H272  C27  H271  107.59  3.000
 NGM  H273  C27  O3'   112.97  3.000
 NGM  H272  C27  O3'   113.35  3.000
 NGM  H271  C27  O3'   106.82  3.000
 NGM  H293  C29  H292  107.83  3.000
 NGM  H293  C29  H291  108.47  3.000
 NGM  H292  C29  H291  107.98  3.000
 NGM  H293  C29  O2'   111.73  3.000
 NGM  H292  C29  O2'   113.06  3.000
 NGM  H291  C29  O2'   107.63  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
 NGM  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 NGM  CONST_02  C4    C17  C16  C1      0.00   0.0  0
 NGM  CONST_03  C17   C16  C1   C2      0.00   0.0  0
 NGM  CONST_04  C17   C4   C3   C2      0.00   0.0  0
 NGM  CONST_05  C16   C1   C2   C3      0.00   0.0  0
 NGM  CONST_06  C16   C17  C4   C3      0.00   0.0  0
 NGM  CONST_07  C11   C21  C18  C6      0.00   0.0  0
 NGM  CONST_08  C11   C20  C19  C6      0.00   0.0  0
 NGM  CONST_09  C20   C19  C6   C18     0.00   0.0  0
 NGM  CONST_10  C20   C11  C21  C18     0.00   0.0  0
 NGM  CONST_11  C21   C18  C6   C19     0.00   0.0  0
 NGM  CONST_12  C21   C11  C20  C19     0.00   0.0  0
 NGM  CONST_13  O4    C4   C3   C2    180.00   0.0  0
 NGM  CONST_14  O4    C4   C17  C5      0.00   0.0  0
 NGM  CONST_15  O6    C6   C18  C5      0.00   0.0  0
 NGM  CONST_16  O6    C6   C19  C7      0.00   0.0  0
 NGM  CONST_17  O4    C4   C17  C16   180.00   0.0  0
 NGM  CONST_18  O6    C6   C19  C20   180.00   0.0  0
 NGM  CONST_19  O6    C6   C18  C21   180.00   0.0  0
 NGM  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 NGM  CONST_21  H11   C11  C20  C10     0.00   0.0  0
 NGM  Var_01    H231  C23  N1   C32    44.51  30.0  3
 NGM  Var_02    H241  C24  N1   C32   -45.76  30.0  3
 NGM  Var_03    H291  C29  O2'  C2'   178.26  30.0  3
 NGM  Var_04    H271  C27  O3'  C3'  -175.53  30.0  3
 NGM  Var_05    H261  C26  O4'  C4'  -174.94  30.0  3
 NGM  Var_06    O14   C14  O10  C15     2.38  30.0  1
 NGM  Var_07    H151  C15  O10  C14   179.89  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
 NGM  chir_01  C7   C8   C19  O7   negativ
 NGM  chir_02  C9   C13  C10  C8   negativ
 NGM  chir_03  C10  C20  C14  C9   negativ
 NGM  chir_04  C30  C31  O1   O2   positiv
 NGM  chir_05  C31  O15  C30  C32  positiv
 NGM  chir_06  C32  N1   C33  C31  positiv
 NGM  chir_07  C33  O16  C32  C34  positiv
 NGM  chir_08  C34  C2   O2   C33  negativ
 NGM  chir_09  C1'  C2'  O7   O1'  positiv
 NGM  chir_10  C2'  O2'  C3'  C1'  positiv
 NGM  chir_11  C3'  C4'  C2'  C28  negativ
 NGM  chir_12  C4'  O4'  C5'  C3'  negativ
 NGM  chir_13  C5'  O1'  C4'  C25  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
 NGM  plan-1  C1   0.020
 NGM  plan-1  C2   0.020
 NGM  plan-1  C3   0.020
 NGM  plan-1  C4   0.020
 NGM  plan-1  C5   0.020
 NGM  plan-1  C6   0.020
 NGM  plan-1  C7   0.020
 NGM  plan-1  C10  0.020
 NGM  plan-1  C11  0.020
 NGM  plan-1  C12  0.020
 NGM  plan-1  C16  0.020
 NGM  plan-1  C17  0.020
 NGM  plan-1  C18  0.020
 NGM  plan-1  C19  0.020
 NGM  plan-1  C20  0.020
 NGM  plan-1  C21  0.020
 NGM  plan-1  C34  0.020
 NGM  plan-1  O1   0.020
 NGM  plan-1  O4   0.020
 NGM  plan-1  O5   0.020
 NGM  plan-1  O6   0.020
 NGM  plan-1  O12  0.020
 NGM  plan-1  H3   0.020
 NGM  plan-1  H11  0.020
 NGM  plan-2  C10  0.020
 NGM  plan-2  C14  0.020
 NGM  plan-2  O10  0.020
 NGM  plan-2  O14  0.020

