# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 13:28:47 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
#   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+]5cccc(c5)C(O)=O)[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
 NXX  NXX  '1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-3-carboxylic acid'  ligand  68  44  .  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_NXX
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
 NXX  O7N   O  OC    -1  -0.570  -8.6297  -1.0848   3.9665
 NXX  C7N   C  C      0   0.430  -8.3176  -1.5105   2.8449
 NXX  O8N   O  O      0  -0.573  -8.8807  -2.3767   2.1573
 NXX  C3N   C  C      0  -0.221  -7.0689  -0.8810   2.2247
 NXX  C4N   C  C1     0  -0.115  -6.3306   0.1008   2.8748
 NXX  C5N   C  C1     0  -0.357  -5.2041   0.6340   2.2681
 NXX  C6N   C  C1     0   0.046  -4.8254   0.1908   1.0220
 NXX  C2N   C  C1     0   0.079  -6.6396  -1.2911   0.9819
 NXX  N1N   N  N      1  -0.451  -5.5491  -0.7585   0.4101
 NXX  C1M   C  CH1    0   0.205  -5.2230  -1.1983  -0.9672
 NXX  C2M   C  CH1    0  -0.032  -5.9221  -0.3239  -2.0089
 NXX  O2M   O  OH1    0  -0.649  -7.2273  -0.7663  -2.2052
 NXX  C3M   C  CH1    0  -0.040  -4.9779  -0.5070  -3.2017
 NXX  O3M   O  OH1    0  -0.664  -5.1865  -1.7498  -3.8166
 NXX  O4M   O  O2     0  -0.485  -3.8689  -1.0861  -1.2001
 NXX  C4M   C  CH1    0  -0.041  -3.6243  -0.5272  -2.5059
 NXX  C5M   C  CH2    0  -0.157  -3.0023   0.8489  -2.3914
 NXX  O5M   O  O2     0  -0.616  -1.7988   0.7423  -1.6671
 NXX  PN    P  P      0   1.355  -1.4154   1.9886  -0.6602
 NXX  O1N   O  O      0  -0.788  -1.1252   3.2154  -1.4619
 NXX  O2N   O  OP    -1  -0.770  -2.4172   2.0356   0.4556
 NXX  O3A   O  O2     0  -0.730  -0.0309   1.2771  -0.1482
 NXX  PA    P  P      0   1.352   1.2260   2.1100   0.4991
 NXX  O1A   O  OP    -1  -0.770   2.2984   2.2861  -0.5338
 NXX  O2A   O  O      0  -0.791   0.7348   3.2819   1.2864
 NXX  O5B   O  O2     0  -0.615   1.6550   0.8911   1.5186
 NXX  C5B   C  CH2    0  -0.150   2.7912   1.1118   2.3219
 NXX  C4B   C  CR15   0  -0.048   3.4151  -0.2250   2.6718
 NXX  C3B   C  CR15   0  -0.030   4.7267  -0.0548   3.4231
 NXX  O3B   O  OH1    0  -0.668   4.9566  -1.2016   4.1994
 NXX  C2B   C  CR15   0  -0.049   5.7177   0.0246   2.2582
 NXX  O2P   O  OH1    0  -0.652   7.0321  -0.3223   2.5744
 NXX  C1B   C  CR15   0   0.224   5.1223  -1.0036   1.2945
 NXX  O4B   O  O      0  -0.491   3.7397  -0.9612   1.4883
 NXX  N9A   N  NR5    0  -0.541   5.4165  -0.7396  -0.0947
 NXX  C8A   C  CR15   0   0.074   4.8484   0.2106  -0.9032
 NXX  N7A   N  N      0  -0.458   5.3500   0.2224  -2.1043
 NXX  C5A   C  CR56   0  -0.012   6.2994  -0.7661  -2.0924
 NXX  C4A   C  CR56   0   0.487   6.3545  -1.3803  -0.8509
 NXX  C6A   C  CR6    0   0.453   7.1851  -1.2550  -3.0696
 NXX  N6A   N  NH2    0  -0.818   7.2417  -0.7572  -4.3060
 NXX  N1A   N  N      0  -0.475   7.9977  -2.2631  -2.7321
 NXX  C2A   C  CR16   0   0.042   7.9351  -2.7597  -1.4992
 NXX  N3A   N  N      0  -0.456   7.1556  -2.3846  -0.5005
 NXX  H4N   H  H      0   0.296  -6.6368   0.4410   3.8545
 NXX  H5N   H  H      0   0.304  -4.6079   1.3942   2.7508
 NXX  H6N   H  H      0   0.371  -3.9485   0.5909   0.5264
 NXX  H2N   H  H      0   0.334  -7.1602  -2.0594   0.4290
 NXX  H1M   H  HCH1   0   0.287  -5.5641  -2.2368  -1.0322
 NXX  H2M   H  HCH1   0   0.263  -5.8909   0.7229  -1.6819
 NXX  HO2M  H  HOH1   0   0.475  -7.7627  -0.0368  -2.5332
 NXX  H3M   H  HCH1   0   0.263  -5.0600   0.3231  -3.9149
 NXX  HO3M  H  HOH1   0   0.453  -6.1276  -1.8353  -4.0084
 NXX  H4M   H  HCH1   0   0.275  -2.9302  -1.1941  -3.0242
 NXX  H5M1  H  HCH2   0   0.241  -2.8122   1.2232  -3.4029
 NXX  H5M2  H  HCH2   0   0.211  -3.7074   1.5457  -1.9211
 NXX  H5B1  H  HCH2   0   0.206   3.5274   1.7450   1.8112
 NXX  H5B2  H  HCH2   0   0.232   2.5198   1.6219   3.2531
 NXX  H4B   H  HCR5   0   0.265   2.7018  -0.8165   3.2534
 NXX  H3B   H  HCR5   0   0.253   4.7340   0.8582   4.0335
 NXX  HO3B  H  HOH1   0   0.449   5.8971  -1.2332   4.4106
 NXX  H2B   H  HCR5   0   0.249   5.6629   1.0237   1.8071
 NXX  HO2P  H  HOH1   0   0.469   7.4809   0.4526   2.9274
 NXX  H1B   H  HCR5   0   0.259   5.5312  -1.9975   1.5084
 NXX  H8A   H  HCR5   0   0.321   4.0461   0.8566  -0.5671
 NXX  H6A1  H  HNH2   0   0.411   6.6545   0.0083  -4.5864
 NXX  H6A2  H  HNH2   0   0.403   7.8994  -1.1239  -4.9717
 NXX  H2A   H  HCR6   0   0.250   8.6166  -3.5783  -1.2920

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
 NXX  O8N  C7N   deloc     1.241  0.020  1.241
 NXX  C7N  O7N   deloc     1.240  0.020  1.240
 NXX  C7N  C3N   single    1.530  0.020  1.530
 NXX  C4N  C3N   aromatic  1.390  0.020  1.390
 NXX  C4N  C5N   aromatic  1.386  0.020  1.386
 NXX  C3N  C2N   aromatic  1.377  0.020  1.377
 NXX  C5N  C6N   aromatic  1.376  0.020  1.376
 NXX  C2N  N1N   aromatic  1.342  0.020  1.342
 NXX  C6N  N1N   aromatic  1.341  0.020  1.341
 NXX  N1N  C1M   single    1.482  0.020  1.482
 NXX  C1M  C2M   single    1.529  0.020  1.529
 NXX  C1M  O4M   single    1.378  0.020  1.378
 NXX  O2M  C2M   single    1.392  0.020  1.392
 NXX  O1N  PN    deloc     1.494  0.020  1.494
 NXX  C2M  C3M   single    1.532  0.020  1.532
 NXX  O4M  C4M   single    1.441  0.020  1.441
 NXX  O5M  PN    single    1.647  0.020  1.647
 NXX  O5M  C5M   single    1.409  0.020  1.409
 NXX  PN   O2N   deloc     1.500  0.020  1.500
 NXX  PN   O3A   single    1.639  0.020  1.639
 NXX  C4M  C3M   single    1.522  0.020  1.522
 NXX  C4M  C5M   single    1.514  0.020  1.514
 NXX  C3M  O3M   single    1.402  0.020  1.402
 NXX  O3A  PA    single    1.641  0.020  1.641
 NXX  O2A  PA    deloc     1.495  0.020  1.495
 NXX  O2P  C2B   single    1.396  0.020  1.396
 NXX  PA   O5B   single    1.646  0.020  1.646
 NXX  PA   O1A   deloc     1.499  0.020  1.499
 NXX  O3B  C3B   single    1.404  0.020  1.404
 NXX  C3B  C2B   single    1.531  0.020  1.531
 NXX  C3B  C4B   single    1.521  0.020  1.521
 NXX  C2B  C1B   single    1.530  0.020  1.530
 NXX  O5B  C5B   single    1.409  0.020  1.409
 NXX  C5B  C4B   single    1.516  0.020  1.516
 NXX  C4B  O4B   single    1.431  0.020  1.431
 NXX  C1B  O4B   single    1.397  0.020  1.397
 NXX  C1B  N9A   single    1.444  0.020  1.444
 NXX  N9A  C8A   aromatic  1.371  0.020  1.371
 NXX  N9A  C4A   aromatic  1.365  0.020  1.365
 NXX  C8A  N7A   aromatic  1.302  0.020  1.302
 NXX  N3A  C4A   aromatic  1.332  0.020  1.332
 NXX  N3A  C2A   aromatic  1.321  0.020  1.321
 NXX  C4A  C5A   aromatic  1.386  0.020  1.386
 NXX  N7A  C5A   aromatic  1.371  0.020  1.371
 NXX  C2A  N1A   aromatic  1.331  0.020  1.331
 NXX  C5A  C6A   aromatic  1.407  0.020  1.407
 NXX  N1A  C6A   aromatic  1.338  0.020  1.338
 NXX  C6A  N6A   single    1.334  0.020  1.334
 NXX  C4N  H4N   single    0.930  0.020  1.080
 NXX  C5N  H5N   single    0.930  0.020  1.080
 NXX  C6N  H6N   single    0.930  0.020  1.080
 NXX  C2N  H2N   single    0.930  0.020  1.080
 NXX  C1M  H1M   single    0.970  0.020  1.090
 NXX  C2M  H2M   single    0.970  0.020  1.090
 NXX  O2M  HO2M  single    0.850  0.020  0.980
 NXX  C3M  H3M   single    0.970  0.020  1.090
 NXX  O3M  HO3M  single    0.850  0.020  0.980
 NXX  C4M  H4M   single    0.970  0.020  1.090
 NXX  C5M  H5M1  single    0.970  0.020  1.090
 NXX  C5M  H5M2  single    0.970  0.020  1.090
 NXX  C5B  H5B1  single    0.970  0.020  1.090
 NXX  C5B  H5B2  single    0.970  0.020  1.090
 NXX  C4B  H4B   single    0.970  0.020  1.090
 NXX  C3B  H3B   single    0.970  0.020  1.090
 NXX  O3B  HO3B  single    0.850  0.020  0.980
 NXX  C2B  H2B   single    0.970  0.020  1.090
 NXX  O2P  HO2P  single    0.850  0.020  0.980
 NXX  C1B  H1B   single    0.970  0.020  1.090
 NXX  C8A  H8A   single    0.930  0.020  1.080
 NXX  N6A  H6A1  single    0.860  0.020  1.020
 NXX  N6A  H6A2  single    0.860  0.020  1.020
 NXX  C2A  H2A   single    0.930  0.020  1.080

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
 NXX  C3N   C7N  O8N   115.65  3.000
 NXX  C3N   C7N  O7N   115.54  3.000
 NXX  O8N   C7N  O7N   128.81  3.000
 NXX  C2N   C3N  C4N   117.83  3.000
 NXX  C2N   C3N  C7N   119.85  3.000
 NXX  C4N   C3N  C7N   122.32  3.000
 NXX  H4N   C4N  C5N   120.37  3.000
 NXX  H4N   C4N  C3N   119.71  3.000
 NXX  C5N   C4N  C3N   119.92  3.000
 NXX  H5N   C5N  C6N   118.66  3.000
 NXX  H5N   C5N  C4N   121.59  3.000
 NXX  C6N   C5N  C4N   119.75  3.000
 NXX  H6N   C6N  N1N   119.29  3.000
 NXX  H6N   C6N  C5N   121.20  3.000
 NXX  N1N   C6N  C5N   119.51  3.000
 NXX  H2N   C2N  N1N   117.12  3.000
 NXX  H2N   C2N  C3N   121.56  3.000
 NXX  N1N   C2N  C3N   121.32  3.000
 NXX  C1M   N1N  C2N   117.21  3.000
 NXX  C1M   N1N  C6N   121.01  3.000
 NXX  C2N   N1N  C6N   121.67  3.000
 NXX  H1M   C1M  O4M   111.91  3.000
 NXX  H1M   C1M  C2M   111.07  3.000
 NXX  O4M   C1M  C2M   106.71  3.000
 NXX  H1M   C1M  N1N   105.54  3.000
 NXX  O4M   C1M  N1N   110.43  3.000
 NXX  C2M   C1M  N1N   111.27  3.000
 NXX  H2M   C2M  C3M   109.18  3.000
 NXX  H2M   C2M  O2M   111.83  3.000
 NXX  C3M   C2M  O2M   115.47  3.000
 NXX  H2M   C2M  C1M   109.24  3.000
 NXX  C3M   C2M  C1M   100.38  3.000
 NXX  O2M   C2M  C1M   110.06  3.000
 NXX  HO2M  O2M  C2M   109.19  3.000
 NXX  H3M   C3M  C4M   111.94  3.000
 NXX  H3M   C3M  O3M   111.98  3.000
 NXX  C4M   C3M  O3M   108.72  3.000
 NXX  H3M   C3M  C2M   111.67  3.000
 NXX  O3M   C3M  C2M   110.84  3.000
 NXX  C4M   C3M  C2M   101.17  3.000
 NXX  HO3M  O3M  C3M   108.12  3.000
 NXX  C4M   O4M  C1M   110.57  3.000
 NXX  H4M   C4M  C5M   109.23  3.000
 NXX  H4M   C4M  O4M   107.50  3.000
 NXX  C5M   C4M  O4M   110.71  3.000
 NXX  H4M   C4M  C3M   110.85  3.000
 NXX  C5M   C4M  C3M   112.82  3.000
 NXX  O4M   C4M  C3M   105.56  3.000
 NXX  H5M2  C5M  H5M1  106.88  3.000
 NXX  H5M2  C5M  O5M   112.13  3.000
 NXX  H5M1  C5M  O5M   110.64  3.000
 NXX  H5M2  C5M  C4M   110.21  3.000
 NXX  H5M1  C5M  C4M   108.18  3.000
 NXX  O5M   C5M  C4M   108.72  3.000
 NXX  PN    O5M  C5M   117.12  3.000
 NXX  O3A   PN   O2N   110.20  3.000
 NXX  O3A   PN   O1N   111.10  3.000
 NXX  O2N   PN   O1N   120.21  3.000
 NXX  O3A   PN   O5M    93.39  3.000
 NXX  O2N   PN   O5M   108.84  3.000
 NXX  O1N   PN   O5M   109.78  3.000
 NXX  PA    O3A  PN    123.37  3.000
 NXX  O5B   PA   O2A   109.87  3.000
 NXX  O5B   PA   O1A   109.10  3.000
 NXX  O2A   PA   O1A   120.38  3.000
 NXX  O1A   PA   O3A   109.62  3.000
 NXX  O5B   PA   O3A    93.90  3.000
 NXX  O2A   PA   O3A   110.73  3.000
 NXX  C5B   O5B  PA    116.58  3.000
 NXX  H5B2  C5B  H5B1  107.04  3.000
 NXX  H5B2  C5B  C4B   108.44  3.000
 NXX  H5B1  C5B  C4B   109.89  3.000
 NXX  H5B2  C5B  O5B   110.96  3.000
 NXX  H5B1  C5B  O5B   111.48  3.000
 NXX  C4B   C5B  O5B   108.99  3.000
 NXX  H4B   C4B  O4B   108.03  3.000
 NXX  H4B   C4B  C3B   111.11  3.000
 NXX  O4B   C4B  C3B   105.69  3.000
 NXX  H4B   C4B  C5B   109.33  3.000
 NXX  O4B   C4B  C5B   110.86  3.000
 NXX  C3B   C4B  C5B   111.72  3.000
 NXX  H3B   C3B  C2B   112.05  3.000
 NXX  H3B   C3B  O3B   111.75  3.000
 NXX  C2B   C3B  O3B   110.92  3.000
 NXX  H3B   C3B  C4B   111.91  3.000
 NXX  C2B   C3B  C4B   100.84  3.000
 NXX  O3B   C3B  C4B   108.84  3.000
 NXX  HO3B  O3B  C3B   107.91  3.000
 NXX  H2B   C2B  C1B   109.48  3.000
 NXX  H2B   C2B  O2P   111.49  3.000
 NXX  C1B   C2B  O2P   110.01  3.000
 NXX  H2B   C2B  C3B   109.12  3.000
 NXX  C1B   C2B  C3B   101.10  3.000
 NXX  O2P   C2B  C3B   115.10  3.000
 NXX  HO2P  O2P  C2B   108.79  3.000
 NXX  H1B   C1B  N9A   106.11  3.000
 NXX  H1B   C1B  O4B   111.71  3.000
 NXX  N9A   C1B  O4B   109.24  3.000
 NXX  H1B   C1B  C2B   109.96  3.000
 NXX  N9A   C1B  C2B   113.81  3.000
 NXX  O4B   C1B  C2B   106.11  3.000
 NXX  C1B   O4B  C4B   110.79  3.000
 NXX  C4A   N9A  C8A   106.47  3.000
 NXX  C4A   N9A  C1B   125.96  3.000
 NXX  C8A   N9A  C1B   127.55  3.000
 NXX  H8A   C8A  N7A   124.48  3.000
 NXX  H8A   C8A  N9A   122.50  3.000
 NXX  N7A   C8A  N9A   113.00  3.000
 NXX  C5A   N7A  C8A   104.62  3.000
 NXX  C6A   C5A  C4A   116.31  3.000
 NXX  C6A   C5A  N7A   132.90  3.000
 NXX  C4A   C5A  N7A   110.79  3.000
 NXX  N3A   C4A  C5A   126.42  3.000
 NXX  C5A   C4A  N9A   105.13  3.000
 NXX  N3A   C4A  N9A   128.45  3.000
 NXX  N1A   C6A  N6A   119.29  3.000
 NXX  N6A   C6A  C5A   122.74  3.000
 NXX  N1A   C6A  C5A   117.97  3.000
 NXX  H6A2  N6A  H6A1  118.39  3.000
 NXX  H6A2  N6A  C6A   120.36  3.000
 NXX  H6A1  N6A  C6A   121.22  3.000
 NXX  C2A   N1A  C6A   119.09  3.000
 NXX  H2A   C2A  N3A   116.13  3.000
 NXX  H2A   C2A  N1A   115.40  3.000
 NXX  N3A   C2A  N1A   128.47  3.000
 NXX  C2A   N3A  C4A   111.73  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
 NXX  CONST_01  C6N   C5N  C4N  C3N     0.00   0.0  0
 NXX  CONST_02  C6N   N1N  C2N  C3N     0.00   0.0  0
 NXX  CONST_03  N1N   C2N  C3N  C4N     0.00   0.0  0
 NXX  CONST_04  N1N   C6N  C5N  C4N     0.00   0.0  0
 NXX  CONST_05  C2N   C3N  C4N  C5N     0.00   0.0  0
 NXX  CONST_06  C2N   N1N  C6N  C5N     0.00   0.0  0
 NXX  CONST_07  C5A   N7A  C8A  N9A     0.00   0.0  0
 NXX  CONST_08  C2A   N3A  C4A  N9A   180.00   0.0  0
 NXX  CONST_09  N7A   C5A  C4A  N9A     0.00   0.0  0
 NXX  CONST_10  C6A   C5A  C4A  N9A   180.00   0.0  0
 NXX  CONST_11  N3A   C4A  N9A  C8A   180.00   0.0  0
 NXX  CONST_12  C5A   C4A  N9A  C8A     0.00   0.0  0
 NXX  CONST_13  C4A   C5A  N7A  C8A     0.00   0.0  0
 NXX  CONST_14  C6A   C5A  N7A  C8A   180.00   0.0  0
 NXX  CONST_15  C4A   N9A  C8A  N7A     0.00   0.0  0
 NXX  CONST_16  N3A   C4A  C5A  N7A   180.00   0.0  0
 NXX  CONST_17  N1A   C6A  C5A  N7A   180.00   0.0  0
 NXX  CONST_18  C2A   N3A  C4A  C5A     0.00   0.0  0
 NXX  CONST_19  C2A   N1A  C6A  C5A     0.00   0.0  0
 NXX  CONST_20  N1A   C2A  N3A  C4A     0.00   0.0  0
 NXX  CONST_21  N1A   C6A  C5A  C4A     0.00   0.0  0
 NXX  CONST_22  N3A   C4A  C5A  C6A     0.00   0.0  0
 NXX  CONST_23  N3A   C2A  N1A  C6A     0.00   0.0  0
 NXX  CONST_24  C1M   N1N  C2N  C3N   180.00   0.0  0
 NXX  CONST_25  C1M   N1N  C6N  C5N   180.00   0.0  0
 NXX  CONST_26  N7A   C8A  N9A  C1B   180.00   0.0  0
 NXX  CONST_27  N3A   C4A  N9A  C1B     0.00   0.0  0
 NXX  CONST_28  C5A   C4A  N9A  C1B   180.00   0.0  0
 NXX  CONST_29  C5N   C4N  C3N  C7N   180.00   0.0  0
 NXX  CONST_30  N1N   C2N  C3N  C7N   180.00   0.0  0
 NXX  CONST_31  N6A   C6A  C5A  N7A     0.00   0.0  0
 NXX  CONST_32  N6A   C6A  C5A  C4A   180.00   0.0  0
 NXX  CONST_33  C2A   N1A  C6A  N6A   180.00   0.0  0
 NXX  CONST_34  H5N   C5N  C4N  C3N   180.00   0.0  0
 NXX  CONST_35  H2N   C2N  C3N  C4N   180.00   0.0  0
 NXX  CONST_36  H6N   C6N  C5N  C4N   180.00   0.0  0
 NXX  CONST_37  H4N   C4N  C5N  C6N   180.00   0.0  0
 NXX  CONST_38  H8A   C8A  N9A  C1B     0.00   0.0  0
 NXX  CONST_39  H2A   C2A  N3A  C4A   180.00   0.0  0
 NXX  CONST_40  H6A1  N6A  C6A  C5A     0.00   0.0  0
 NXX  CONST_41  H6A2  N6A  C6A  C5A   180.00   0.0  0
 NXX  Var_01    C4N   C3N  C7N  O7N     0.13  30.0  2
 NXX  Var_02    C4B   C5B  O5B  PA   -153.61  30.0  3
 NXX  Var_03    O1N   PN   O5M  C5M   -67.07  30.0  3
 NXX  Var_04    O2A   PA   O3A  PN     33.91  30.0  3
 NXX  Var_05    H5M1  C5M  O5M  PN     97.24  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
 NXX  chir_01  C1M  N1N  C2M  O4M  negativ
 NXX  chir_02  C2M  O2M  C3M  C1M  positiv
 NXX  chir_03  C3M  O3M  C4M  C2M  positiv
 NXX  chir_04  C4M  O4M  C3M  C5M  negativ
 NXX  chir_07  C4B  C3B  C5B  O4B  negativ
 NXX  chir_08  C3B  O3B  C2B  C4B  negativ
 NXX  chir_09  C2B  O2P  C1B  C3B  negativ
 NXX  chir_10  C1B  O4B  N9A  C2B  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
 NXX  plan-1  C6A   0.020
 NXX  plan-1  N6A   0.020
 NXX  plan-1  H6A1  0.020
 NXX  plan-1  H6A2  0.020
 NXX  plan-2  C7N   0.020
 NXX  plan-2  C3N   0.020
 NXX  plan-2  C4N   0.020
 NXX  plan-2  C5N   0.020
 NXX  plan-2  C6N   0.020
 NXX  plan-2  C2N   0.020
 NXX  plan-2  N1N   0.020
 NXX  plan-2  C1M   0.020
 NXX  plan-2  H4N   0.020
 NXX  plan-2  H5N   0.020
 NXX  plan-2  H6N   0.020
 NXX  plan-2  H2N   0.020
 NXX  plan-3  C1B   0.020
 NXX  plan-3  N9A   0.020
 NXX  plan-3  C8A   0.020
 NXX  plan-3  N7A   0.020
 NXX  plan-3  C5A   0.020
 NXX  plan-3  C4A   0.020
 NXX  plan-3  C6A   0.020
 NXX  plan-3  N6A   0.020
 NXX  plan-3  N1A   0.020
 NXX  plan-3  C2A   0.020
 NXX  plan-3  N3A   0.020
 NXX  plan-3  H8A   0.020
 NXX  plan-3  H2A   0.020
 NXX  plan-4  O7N   0.020
 NXX  plan-4  C7N   0.020
 NXX  plan-4  O8N   0.020
 NXX  plan-4  C3N   0.020

