# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 21:34:37 2022
#   Inital geometry file: a 178 line input string
#   Ligand name: 2-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-8-oxo-7,8-dihydro-2,7-naphthyridin-2-ium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc6C=CNC(=O)c6c5)[C@@H](O)[C@H]3O
#
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
 1OF  1OF  "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl hydrogen phosphate"  ligand  72  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1OF
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
 1OF  C8    C  CH1    0  -0.038   8.0727  28.8981  -11.6996
 1OF  C5    C  CH2    0  -0.202   9.4280  27.9211   -8.9276
 1OF  C6    C  CH1    0  -0.022   9.7102  28.9772   -9.9800
 1OF  N6    N  NR16   0  -0.683  13.3811  22.3072  -11.9223
 1OF  N1    N  N      0  -0.462   8.8833  24.9836  -13.3022
 1OF  C2    C  CR15   0  -0.039  12.5063  26.1833   -4.8951
 1OF  N3    N  N      0  -0.468  11.5943  25.4553  -15.7483
 1OF  C4    C  CH2    0  -0.166  10.0023  26.4252   -5.1690
 1OF  N     N  NR5    0  -0.553   9.3799  27.1167  -12.8650
 1OF  C     C  CR15   0   0.198  12.3023  24.3388   -6.3410
 1OF  O     O  O2     0  -0.617   8.7801  25.7320   -5.0664
 1OF  C1    C  CR15   0  -0.014  12.8455  25.7695   -6.3281
 1OF  C10   C  CR15   0   0.116   8.6134  26.0192  -12.5648
 1OF  C11   C  CR56   0   0.006   9.8958  25.4017  -14.1267
 1OF  C12   C  CR56   0   0.497  10.2232  26.7220  -13.8681
 1OF  C13   C  CR16   0   0.041  11.7957  26.7242  -15.4010
 1OF  C14   C  CR6    0   0.455  10.6437  24.7542  -15.1229
 1OF  C15   C  CR16   0   0.062  10.6863  24.1482   -8.2030
 1OF  C16   C  CR16   0  -0.429  10.3786  23.8561   -9.4961
 1OF  C17   C  CR66   0   0.399  11.3614  23.3236  -10.3525
 1OF  C18   C  CR16   0  -0.450  11.1235  23.0119  -11.7118
 1OF  C19   C  CR16   0   0.091  12.1497  22.5207  -12.4465
 1OF  C20   C  CR6    0   0.571  13.7384  22.5539  -10.6184
 1OF  C21   C  CR66   0  -0.298  12.6437  23.1034   -9.8088
 1OF  C22   C  CR16   0   0.109  12.8888  23.4116   -8.4883
 1OF  C3    C  CR15   0  -0.062  11.1346  25.5210   -4.7271
 1OF  C7    C  CH1    0  -0.029   8.4924  29.7484  -10.5002
 1OF  C9    C  CH1    0   0.218   9.4266  28.4095  -12.2207
 1OF  N2    N  N      0  -0.455  11.1669  27.4327  -14.4792
 1OF  N4    N  NH2    0  -0.821  10.4629  23.4655  -15.4418
 1OF  N5    N  NR6    1  -0.481  11.9326  23.9244   -7.7178
 1OF  O1    O  O2     0  -0.757   7.8586  25.8182   -7.3509
 1OF  O10   O  O      0  -0.484  11.1946  24.3209   -5.5233
 1OF  O12   O  OH1    0  -0.646  14.1855  25.7609   -6.6907
 1OF  O2    O  O      0  -0.770   6.9886  25.0597   -9.6108
 1OF  O3    O  O2     0  -0.620   8.7069  26.8442   -9.4773
 1OF  O4    O  O2     0  -0.488  10.3067  28.3842  -11.1326
 1OF  O5    O  OH1    0  -0.652   7.4005  29.5547  -12.7302
 1OF  O6    O  OH1    0  -0.666   8.8468  31.0213  -10.9780
 1OF  O7    O  OP    -1  -0.779   6.3155  27.4040   -8.6784
 1OF  O8    O  O      0  -0.785   7.5462  27.8590   -5.7817
 1OF  O9    O  OP    -1  -0.769   6.2810  25.6056   -5.3555
 1OF  P     P  P      0   1.363   7.4686  26.3668   -5.8395
 1OF  P1    P  P      0   1.406   7.3059  26.2934   -8.8219
 1OF  H6    H  HCH1   0   0.249   7.4832  28.0634  -11.3114
 1OF  H52   H  HCH2   0   0.233  10.3816  27.5411   -8.5431
 1OF  H51   H  HCH2   0   0.222   8.9145  28.3953   -8.0853
 1OF  H4    H  HCH1   0   0.252  10.4277  29.6783   -9.5374
 1OF  HN6   H  HNR6   0   0.438  14.1021  21.9359  -12.5283
 1OF  H2    H  HCR5   0   0.262  12.4389  27.2736   -4.7900
 1OF  H42   H  HCH2   0   0.219  10.1836  26.7808   -6.1906
 1OF  H41   H  HCH2   0   0.233  10.0122  27.3087   -4.5209
 1OF  H     H  HCR5   0   0.290  13.0655  23.6230   -6.0161
 1OF  H1    H  HCR5   0   0.273  12.2443  26.3836   -7.0116
 1OF  H10   H  HCR5   0   0.293   7.8717  26.0239  -11.7830
 1OF  H13   H  HCR6   0   0.250  12.5796  27.2384  -15.9468
 1OF  H15   H  HCR6   0   0.355   9.9584  24.5578   -7.5197
 1OF  H16   H  HCR6   0   0.302   9.3723  24.0388   -9.8485
 1OF  H18   H  HCR6   0   0.295  10.1556  23.1788  -12.1592
 1OF  H19   H  HCR6   0   0.326  12.0410  22.2781  -13.4940
 1OF  H22   H  HCR6   0   0.354  13.8573  23.2462   -8.0370
 1OF  H3    H  HCR5   0   0.271  10.9679  25.2125   -3.6909
 1OF  H5    H  HCH1   0   0.243   7.7005  29.8069   -9.7434
 1OF  H7    H  HCH1   0   0.252   9.7942  29.1047  -12.9824
 1OF  HN41  H  HNH2   0   0.401  10.9284  23.0902  -16.2511
 1OF  HN42  H  HNH2   0   0.409   9.6559  22.9697  -15.1032
 1OF  HO12  H  HOH1   0   0.469  14.4351  26.6352   -7.0058
 1OF  HO5   H  HOH1   0   0.460   6.4967  29.7256  -12.4475
 1OF  HO6   H  HOH1   0   0.453   9.1372  31.5555  -10.2320
 1OF  O11   O  OH1    0  -0.661  13.4798  25.6343   -4.0516
 1OF  HO11  H  HOH1   0   0.459  13.2621  25.8600   -3.1412
 1OF  O13   O  O      0  -0.429  14.8587  22.3352  -10.2029

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
 1OF  N4   C14   single    1.340  0.020  1.340
 1OF  N3   C14   aromatic  1.336  0.020  1.336
 1OF  N3   C13   aromatic  1.331  0.020  1.331
 1OF  C14  C11   aromatic  1.404  0.020  1.404
 1OF  C13  N2    aromatic  1.322  0.020  1.322
 1OF  C11  N1    aromatic  1.371  0.020  1.371
 1OF  C11  C12   aromatic  1.385  0.020  1.385
 1OF  N1   C10   aromatic  1.300  0.020  1.300
 1OF  N2   C12   aromatic  1.330  0.020  1.330
 1OF  C12  N     aromatic  1.369  0.020  1.369
 1OF  C10  N     aromatic  1.372  0.020  1.372
 1OF  N    C9    single    1.445  0.020  1.445
 1OF  O5   C8    single    1.395  0.020  1.395
 1OF  C9   C8    single    1.531  0.020  1.531
 1OF  C9   O4    single    1.400  0.020  1.400
 1OF  C19  N6    single    1.355  0.020  1.355
 1OF  C19  C18   double    1.354  0.020  1.354
 1OF  C8   C7    single    1.529  0.020  1.529
 1OF  N6   C20   single    1.374  0.020  1.374
 1OF  O6   C7    single    1.405  0.020  1.405
 1OF  O4   C6    single    1.427  0.020  1.427
 1OF  C18  C17   single    1.415  0.020  1.415
 1OF  C7   C6    single    1.532  0.020  1.532
 1OF  C6   C5    single    1.517  0.020  1.517
 1OF  C20  O13   double    1.215  0.020  1.215
 1OF  C20  C21   single    1.468  0.020  1.468
 1OF  C17  C21   aromatic  1.410  0.020  1.410
 1OF  C17  C16   aromatic  1.408  0.020  1.408
 1OF  C21  C22   aromatic  1.378  0.020  1.378
 1OF  C5   O3    single    1.408  0.020  1.408
 1OF  O3   P1    single    1.642  0.020  1.642
 1OF  C16  C15   aromatic  1.361  0.020  1.361
 1OF  C22  N5    aromatic  1.331  0.020  1.331
 1OF  O2   P1    deloc     1.498  0.020  1.498
 1OF  P1   O7    deloc     1.495  0.020  1.495
 1OF  P1   O1    single    1.642  0.020  1.642
 1OF  C15  N5    aromatic  1.356  0.020  1.356
 1OF  N5   C     single    1.485  0.020  1.485
 1OF  O1   P     single    1.654  0.020  1.654
 1OF  C    C1    single    1.530  0.020  1.530
 1OF  C    O10   single    1.377  0.020  1.377
 1OF  P    O8    deloc     1.495  0.020  1.495
 1OF  P    O9    deloc     1.491  0.020  1.491
 1OF  P    O     single    1.649  0.020  1.649
 1OF  C1   O12   single    1.388  0.020  1.388
 1OF  C1   C2    single    1.530  0.020  1.530
 1OF  O10  C3    single    1.442  0.020  1.442
 1OF  C4   O     single    1.409  0.020  1.409
 1OF  C4   C3    single    1.515  0.020  1.515
 1OF  C3   C2    single    1.532  0.020  1.532
 1OF  C2   O11   single    1.400  0.020  1.400
 1OF  C8   H6    single    0.970  0.020  1.090
 1OF  C5   H52   single    0.970  0.020  1.090
 1OF  C5   H51   single    0.970  0.020  1.090
 1OF  C6   H4    single    0.970  0.020  1.090
 1OF  N6   HN6   single    0.860  0.020  1.020
 1OF  C2   H2    single    0.970  0.020  1.090
 1OF  C4   H42   single    0.970  0.020  1.090
 1OF  C4   H41   single    0.970  0.020  1.090
 1OF  C    H     single    0.970  0.020  1.090
 1OF  C1   H1    single    0.970  0.020  1.090
 1OF  C10  H10   single    0.930  0.020  1.080
 1OF  C13  H13   single    0.930  0.020  1.080
 1OF  C15  H15   single    0.930  0.020  1.080
 1OF  C16  H16   single    0.930  0.020  1.080
 1OF  C18  H18   single    0.930  0.020  1.080
 1OF  C19  H19   single    0.930  0.020  1.080
 1OF  C22  H22   single    0.930  0.020  1.080
 1OF  C3   H3    single    0.970  0.020  1.090
 1OF  C7   H5    single    0.970  0.020  1.090
 1OF  C9   H7    single    0.970  0.020  1.090
 1OF  N4   HN41  single    0.890  0.020  1.040
 1OF  N4   HN42  single    0.890  0.020  1.040
 1OF  O11  HO11  single    0.850  0.020  0.980
 1OF  O12  HO12  single    0.850  0.020  0.980
 1OF  O5   HO5   single    0.850  0.020  0.980
 1OF  O6   HO6   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
 1OF  H6    C8   O5    111.23  3.000
 1OF  H6    C8   C9    110.74  3.000
 1OF  O5    C8   C9    108.96  3.000
 1OF  H6    C8   C7    107.10  3.000
 1OF  C9    C8   C7    101.64  3.000
 1OF  O5    C8   C7    116.76  3.000
 1OF  H51   C5   H52   106.76  3.000
 1OF  H51   C5   O3    113.05  3.000
 1OF  H52   C5   O3    108.51  3.000
 1OF  H51   C5   C6    108.62  3.000
 1OF  H52   C5   C6    108.83  3.000
 1OF  O3    C5   C6    110.91  3.000
 1OF  H4    C6   O4    108.56  3.000
 1OF  H4    C6   C7    109.59  3.000
 1OF  O4    C6   C7    105.50  3.000
 1OF  H4    C6   C5    106.67  3.000
 1OF  C7    C6   C5    115.97  3.000
 1OF  O4    C6   C5    110.41  3.000
 1OF  HN6   N6   C20   116.65  3.000
 1OF  HN6   N6   C19   118.26  3.000
 1OF  C20   N6   C19   125.09  3.000
 1OF  C11   N1   C10   104.58  3.000
 1OF  H2    C2   O11   112.00  3.000
 1OF  H2    C2   C3    111.34  3.000
 1OF  O11   C2   C3    112.76  3.000
 1OF  H2    C2   C1    111.84  3.000
 1OF  O11   C2   C1    107.70  3.000
 1OF  C3    C2   C1    100.62  3.000
 1OF  C14   N3   C13   119.06  3.000
 1OF  H41   C4   H42   106.73  3.000
 1OF  H41   C4   C3    107.57  3.000
 1OF  H42   C4   C3    109.98  3.000
 1OF  H41   C4   O     111.19  3.000
 1OF  H42   C4   O     111.77  3.000
 1OF  C3    C4   O     109.48  3.000
 1OF  C9    N    C12   124.39  3.000
 1OF  C9    N    C10   129.50  3.000
 1OF  C12   N    C10   105.90  3.000
 1OF  H     C    O10   112.07  3.000
 1OF  H     C    N5    105.43  3.000
 1OF  O10   C    N5    110.29  3.000
 1OF  H     C    C1    111.16  3.000
 1OF  O10   C    C1    107.02  3.000
 1OF  N5    C    C1    110.93  3.000
 1OF  P     O    C4    117.79  3.000
 1OF  H1    C1   O12   111.68  3.000
 1OF  H1    C1   C     108.85  3.000
 1OF  O12   C1   C     109.55  3.000
 1OF  H1    C1   C2    108.09  3.000
 1OF  O12   C1   C2    117.42  3.000
 1OF  C     C1   C2    100.49  3.000
 1OF  H10   C10  N     122.67  3.000
 1OF  H10   C10  N1    123.92  3.000
 1OF  N     C10  N1    113.40  3.000
 1OF  C14   C11  C12   116.51  3.000
 1OF  C12   C11  N1    110.67  3.000
 1OF  C14   C11  N1    132.81  3.000
 1OF  N2    C12  C11   126.26  3.000
 1OF  N2    C12  N     128.30  3.000
 1OF  C11   C12  N     105.44  3.000
 1OF  H13   C13  N2    116.14  3.000
 1OF  H13   C13  N3    115.47  3.000
 1OF  N2    C13  N3    128.39  3.000
 1OF  N4    C14  C11   122.72  3.000
 1OF  C11   C14  N3    117.97  3.000
 1OF  N4    C14  N3    119.29  3.000
 1OF  H15   C15  N5    117.13  3.000
 1OF  H15   C15  C16   122.04  3.000
 1OF  N5    C15  C16   120.82  3.000
 1OF  H16   C16  C17   121.00  3.000
 1OF  H16   C16  C15   118.92  3.000
 1OF  C17   C16  C15   120.08  3.000
 1OF  C21   C17  C18   119.27  3.000
 1OF  C21   C17  C16   117.34  3.000
 1OF  C18   C17  C16   123.39  3.000
 1OF  H18   C18  C19   120.71  3.000
 1OF  H18   C18  C17   121.01  3.000
 1OF  C19   C18  C17   118.28  3.000
 1OF  H19   C19  C18   122.08  3.000
 1OF  H19   C19  N6    115.52  3.000
 1OF  C18   C19  N6    122.40  3.000
 1OF  O13   C20  C21   124.50  3.000
 1OF  C21   C20  N6    113.36  3.000
 1OF  O13   C20  N6    122.14  3.000
 1OF  C22   C21  C20   118.65  3.000
 1OF  C22   C21  C17   119.76  3.000
 1OF  C20   C21  C17   121.59  3.000
 1OF  H22   C22  N5    117.45  3.000
 1OF  H22   C22  C21   121.68  3.000
 1OF  N5    C22  C21   120.87  3.000
 1OF  H3    C3   O10   107.14  3.000
 1OF  H3    C3   C4    109.31  3.000
 1OF  O10   C3   C4    111.52  3.000
 1OF  H3    C3   C2    111.24  3.000
 1OF  C4    C3   C2    112.28  3.000
 1OF  O10   C3   C2    105.19  3.000
 1OF  H5    C7   O6    111.62  3.000
 1OF  H5    C7   C6    111.49  3.000
 1OF  O6    C7   C6    111.77  3.000
 1OF  H5    C7   C8    111.88  3.000
 1OF  C6    C7   C8    101.80  3.000
 1OF  O6    C7   C8    107.84  3.000
 1OF  H7    C9   O4    109.95  3.000
 1OF  H7    C9   N     105.58  3.000
 1OF  O4    C9   N     110.53  3.000
 1OF  H7    C9   C8    109.34  3.000
 1OF  O4    C9   C8    107.30  3.000
 1OF  N     C9   C8    114.12  3.000
 1OF  C13   N2   C12   111.81  3.000
 1OF  HN42  N4   HN41  117.26  3.000
 1OF  HN42  N4   C14   120.15  3.000
 1OF  HN41  N4   C14   119.19  3.000
 1OF  C22   N5   C15   121.12  3.000
 1OF  C15   N5   C     120.97  3.000
 1OF  C22   N5   C     117.74  3.000
 1OF  P1    O1   P     130.03  3.000
 1OF  C3    O10  C     110.53  3.000
 1OF  HO12  O12  C1    109.29  3.000
 1OF  P1    O3   C5    122.54  3.000
 1OF  C9    O4   C6    110.95  3.000
 1OF  HO5   O5   C8    108.61  3.000
 1OF  HO6   O6   C7    108.39  3.000
 1OF  O9    P    O8    122.56  3.000
 1OF  O9    P    O1    108.36  3.000
 1OF  O8    P    O1    110.73  3.000
 1OF  O9    P    O     106.54  3.000
 1OF  O8    P    O     108.95  3.000
 1OF  O1    P    O      96.50  3.000
 1OF  O7    P1   O3    110.75  3.000
 1OF  O7    P1   O2    121.46  3.000
 1OF  O3    P1   O2    104.29  3.000
 1OF  O7    P1   O1    110.61  3.000
 1OF  O2    P1   O1    107.74  3.000
 1OF  O3    P1   O1     99.64  3.000
 1OF  HO11  O11  C2    108.68  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
 1OF  CONST_01  N3    C14  C11  N1    180.00   0.0  0
 1OF  CONST_02  N2    C12  C11  N1    180.00   0.0  0
 1OF  CONST_03  N     C12  C11  N1      0.00   0.0  0
 1OF  CONST_04  C12   N    C10  N1      0.00   0.0  0
 1OF  CONST_05  C12   C11  C14  N3      0.00   0.0  0
 1OF  CONST_06  C12   N2   C13  N3      0.00   0.0  0
 1OF  CONST_07  C14   C11  C12  N     180.00   0.0  0
 1OF  CONST_08  C13   N2   C12  N     180.00   0.0  0
 1OF  CONST_09  C11   N1   C10  N       0.00   0.0  0
 1OF  CONST_10  C14   C11  N1   C10   180.00   0.0  0
 1OF  CONST_11  C12   C11  N1   C10     0.00   0.0  0
 1OF  CONST_12  C11   C12  N    C10     0.00   0.0  0
 1OF  CONST_13  N2    C12  N    C10   180.00   0.0  0
 1OF  CONST_14  C13   N3   C14  C11     0.00   0.0  0
 1OF  CONST_15  C13   N2   C12  C11     0.00   0.0  0
 1OF  CONST_16  N2    C13  N3   C14     0.00   0.0  0
 1OF  CONST_17  N2    C12  C11  C14     0.00   0.0  0
 1OF  CONST_18  C21   C17  C16  C15     0.00   0.0  0
 1OF  CONST_19  C21   C22  N5   C15     0.00   0.0  0
 1OF  CONST_20  C22   C21  C17  C16     0.00   0.0  0
 1OF  CONST_21  C22   N5   C15  C16     0.00   0.0  0
 1OF  CONST_22  N5    C22  C21  C17     0.00   0.0  0
 1OF  CONST_23  N5    C15  C16  C17     0.00   0.0  0
 1OF  CONST_24  C9    N    C10  N1    180.00   0.0  0
 1OF  CONST_25  C21   C22  N5   C     180.00   0.0  0
 1OF  CONST_26  C16   C15  N5   C     180.00   0.0  0
 1OF  CONST_27  C9    N    C12  C11   180.00   0.0  0
 1OF  CONST_28  N2    C12  N    C9      0.00   0.0  0
 1OF  CONST_29  C21   C20  N6   C19     0.00   0.0  0
 1OF  CONST_30  N4    C14  C11  N1      0.00   0.0  0
 1OF  CONST_31  N4    C14  C11  C12   180.00   0.0  0
 1OF  CONST_32  N4    C14  N3   C13   180.00   0.0  0
 1OF  CONST_33  O13   C20  N6   C19   180.00   0.0  0
 1OF  CONST_34  H22   C22  N5   C       0.00   0.0  0
 1OF  CONST_35  H15   C15  N5   C       0.00   0.0  0
 1OF  CONST_36  H10   C10  N1   C11   180.00   0.0  0
 1OF  CONST_37  H13   C13  N2   C12   180.00   0.0  0
 1OF  CONST_38  H10   C10  N    C12   180.00   0.0  0
 1OF  CONST_39  H13   C13  N3   C14   180.00   0.0  0
 1OF  CONST_40  H22   C22  N5   C15   180.00   0.0  0
 1OF  CONST_41  H22   C22  C21  C17   180.00   0.0  0
 1OF  CONST_42  H15   C15  C16  C17   180.00   0.0  0
 1OF  CONST_43  H16   C16  C17  C18     0.00   0.0  0
 1OF  CONST_44  H22   C22  C21  C20     0.00   0.0  0
 1OF  CONST_45  H16   C16  C17  C21   180.00   0.0  0
 1OF  CONST_46  H15   C15  N5   C22   180.00   0.0  0
 1OF  CONST_47  H10   C10  N    C9      0.00   0.0  0
 1OF  CONST_48  H16   C16  C15  N5    180.00   0.0  0
 1OF  CONST_49  HN6   N6   C20  C21   180.00   0.0  0
 1OF  CONST_50  HN41  N4   C14  N3      0.00   0.0  0
 1OF  CONST_51  HN42  N4   C14  N3    180.00   0.0  0
 1OF  CONST_52  HN41  N4   C14  C11   180.00   0.0  0
 1OF  CONST_53  HN42  N4   C14  C11     0.00   0.0  0
 1OF  CONST_54  HN6   N6   C20  O13     0.00   0.0  0
 1OF  Var_01    C17   C18  C19  N6      0.71  30.0  1
 1OF  Var_02    C17   C21  C20  N6      0.80  30.0  1
 1OF  Var_03    C22   C21  C20  N6   -178.98  30.0  1
 1OF  Var_04    C19   C18  C17  C16   179.11  30.0  1
 1OF  Var_05    C20   N6   C19  C18    -0.03  30.0  1
 1OF  Var_06    C21   C17  C18  C19    -0.57  30.0  1
 1OF  Var_07    O13   C20  C21  C17  -179.50  30.0  1
 1OF  Var_08    O13   C20  C21  C22     0.72  30.0  1
 1OF  Var_09    H18   C18  C19  N6    179.51  30.0  1
 1OF  Var_10    H18   C18  C17  C16     0.32  30.0  1
 1OF  Var_11    H19   C19  C18  C17  -178.92  30.0  1
 1OF  Var_12    HN6   N6   C19  C18   179.87  30.0  1
 1OF  Var_13    H19   C19  N6   C20   179.63  30.0  1
 1OF  Var_14    H18   C18  C17  C21  -179.36  30.0  1
 1OF  Var_15    P1    O3   C5   C6   -127.28  30.0  3
 1OF  Var_16    P     O    C4   C3   -164.91  30.0  3
 1OF  Var_17    O2    P1   O3   C5   -173.17  30.0  3
 1OF  Var_18    O7    P1   O3   C5     54.56  30.0  3
 1OF  Var_19    O1    P1   O3   C5    -61.94  30.0  3
 1OF  Var_20    O1    P    O    C4     79.47  30.0  1
 1OF  Var_21    O8    P    O    C4    -35.10  30.0  1
 1OF  Var_22    O9    P    O    C4   -169.16  30.0  1
 1OF  Var_23    P1    O1   P    O    -162.68  30.0  2
 1OF  Var_24    P     O1   P1   O2   -134.15  30.0  3
 1OF  Var_25    P     O1   P1   O3    117.35  30.0  3
 1OF  Var_26    P     O1   P1   O7      0.74  30.0  3
 1OF  Var_27    P1    O1   P    O8    -49.57  30.0  2
 1OF  Var_28    P1    O1   P    O9     87.46  30.0  2
 1OF  Var_29    H42   C4   O    P     -42.80  30.0  1
 1OF  Var_30    H41   C4   O    P      76.37  30.0  1
 1OF  Var_31    H52   C5   O3   P1    113.23  30.0  2
 1OF  Var_32    H51   C5   O3   P1     -5.00  30.0  2

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
 1OF  chir_01  C8  O5   C9  C7   negativ
 1OF  chir_02  C6  O4   C7  C5   negativ
 1OF  chir_03  C2  C1   C3  O11  negativ
 1OF  chir_04  C   O10  N5  C1   negativ
 1OF  chir_05  C1  O12  C   C2   negativ
 1OF  chir_06  C3  O10  C2  C4   negativ
 1OF  chir_07  C7  C8   O6  C6   positiv
 1OF  chir_08  C9  O4   N   C8   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
 1OF  plan-1  C     0.020
 1OF  plan-1  C15   0.020
 1OF  plan-1  C16   0.020
 1OF  plan-1  C17   0.020
 1OF  plan-1  C18   0.020
 1OF  plan-1  C20   0.020
 1OF  plan-1  C21   0.020
 1OF  plan-1  C22   0.020
 1OF  plan-1  N5    0.020
 1OF  plan-1  H15   0.020
 1OF  plan-1  H16   0.020
 1OF  plan-1  H22   0.020
 1OF  plan-2  N1    0.020
 1OF  plan-2  N3    0.020
 1OF  plan-2  N     0.020
 1OF  plan-2  C10   0.020
 1OF  plan-2  C11   0.020
 1OF  plan-2  C12   0.020
 1OF  plan-2  C13   0.020
 1OF  plan-2  C14   0.020
 1OF  plan-2  C9    0.020
 1OF  plan-2  N2    0.020
 1OF  plan-2  N4    0.020
 1OF  plan-2  H10   0.020
 1OF  plan-2  H13   0.020
 1OF  plan-3  C14   0.020
 1OF  plan-3  N4    0.020
 1OF  plan-3  HN41  0.020
 1OF  plan-3  HN42  0.020
 1OF  plan-4  N6    0.020
 1OF  plan-4  C19   0.020
 1OF  plan-4  C20   0.020
 1OF  plan-4  C21   0.020
 1OF  plan-4  HN6   0.020
 1OF  plan-4  O13   0.020

