# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:59:15 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N-(4-{[3-butyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)-1-methyl-1H-imidazole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13
#
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
 UN8  UN8  N-(4-{[3-butyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)-1-methyl-1H-imidazole-4-sulfonamide  ligand  68  40  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UN8
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
 UN8  O2    O  OS    0  -0.638  -6.1967   0.1125  -1.5267
 UN8  S1    S  S     0   1.349  -6.2704   0.1639  -0.0792
 UN8  O1    O  OS    0  -0.650  -7.3678   0.8460   0.5856
 UN8  C1    C  CR5   0  -0.106  -6.2553  -1.4649   0.5358
 UN8  C2    C  CR15  0  -0.040  -7.1021  -1.9867   1.4732
 UN8  N5    N  NR5   0  -0.402  -6.6987  -3.2739   1.6164
 UN8  C4    C  CH3   0  -0.518  -7.3030  -4.2699   2.4782
 UN8  C3    C  CR15  0   0.124  -5.6522  -3.4658   0.7799
 UN8  N7    N  N     0  -0.428  -5.3562  -2.3860   0.1079
 UN8  N4    N  NC1   0  -0.855  -4.8638   0.8414   0.4819
 UN8  C8    C  CR6   0   0.340  -3.7542   1.1109  -0.3426
 UN8  C9    C  CR16  0  -0.293  -3.2119   2.3913  -0.3540
 UN8  C30   C  CR16  0  -0.306  -2.0924   2.6671  -1.1245
 UN8  C7    C  CR16  0  -0.276  -3.1649   0.1097  -1.1097
 UN8  C6    C  CR16  0  -0.289  -2.0646   0.4064  -1.8967
 UN8  C5    C  CR6   0   0.134  -1.5135   1.6843  -1.9172
 UN8  C16   C  CH2   0  -0.651  -0.2965   1.9802  -2.7552
 UN8  C14   C  CR5   0   0.505   0.9577   1.5607  -2.0688
 UN8  N15   N  NR15  0  -0.669   1.8317   0.6931  -2.5963
 UN8  C55   C  CR56  0   0.113   2.8562   0.5514  -1.6940
 UN8  C56   C  CR6   0   0.568   4.0499  -0.2153  -1.7089
 UN8  O57   O  OC    0  -0.458   4.4305  -0.9547  -2.5980
 UN8  C54   C  CR56  0   0.443   2.5119   1.3705  -0.6531
 UN8  N13   N  N     0  -0.460   1.3438   1.9950  -0.8782
 UN8  N53   N  NR6   0  -0.606   3.3044   1.5071   0.4496
 UN8  C59   C  CH2   0  -0.311   2.9305   2.4434   1.5046
 UN8  C10   C  CH2   0  -0.425   3.3730   3.8689   1.2110
 UN8  C11   C  CH2   0  -0.429   2.9713   4.8220   2.3299
 UN8  C12   C  CH3   0  -0.661   3.3727   6.2613   2.0402
 UN8  C52   C  CR6   0   0.756   4.5062   0.8472   0.5079
 UN8  O58   O  OC    0  -0.489   5.2775   1.0181   1.4314
 UN8  N51   N  NR6   0  -0.618   4.7975  -0.0317  -0.5385
 UN8  C17   C  CH2   0  -0.390   6.0111  -0.8408  -0.4298
 UN8  C18   C  CR6   0  -0.071   5.7214  -2.3093  -0.2715
 UN8  C19   C  CR6   0   0.528   4.9886  -2.8017   0.7976
 UN8  F24   F  F     0  -0.312   4.5047  -1.9314   1.7018
 UN8  C20   C  CR16  0  -0.397   4.7309  -4.1464   0.9792
 UN8  C21   C  CR16  0  -0.253   5.2337  -5.0510   0.0544
 UN8  C22   C  CR16  0  -0.258   5.9758  -4.5978  -1.0278
 UN8  C23   C  CR16  0  -0.280   6.2070  -3.2389  -1.1854
 UN8  H2    H  HCR5  0   0.320  -7.9259  -1.5659   2.0244
 UN8  H41   H  HCH3  0   0.271  -8.2781  -4.5618   2.0956
 UN8  H42   H  HCH3  0   0.271  -6.6585  -5.1433   2.5144
 UN8  H43   H  HCH3  0   0.272  -7.4134  -3.8732   3.4838
 UN8  H3    H  HCR5  0   0.299  -5.1454  -4.4159   0.7042
 UN8  HN4   H  HNC1  0   0.427  -5.0222   1.4885   1.2447
 UN8  H9    H  HCR6  0   0.270  -3.6662   3.1753   0.2394
 UN8  H30   H  HCR6  0   0.256  -1.6820   3.6692  -1.1195
 UN8  H7    H  HCR6  0   0.277  -3.5525  -0.9005  -1.0842
 UN8  H6    H  HCR6  0   0.255  -1.6214  -0.3794  -2.4971
 UN8  H161  H  HCH2  0   0.296  -0.2352   3.0515  -2.9597
 UN8  H162  H  HCH2  0   0.291  -0.3669   1.4804  -3.7225
 UN8  HN15  H  HNR5  0   0.431   1.7534   0.2343  -3.4914
 UN8  H591  H  HCH2  0   0.265   3.3590   2.0889   2.4395
 UN8  H592  H  HCH2  0   0.262   1.8463   2.3963   1.6059
 UN8  H101  H  HCH2  0   0.228   2.9273   4.2007   0.2686
 UN8  H102  H  HCH2  0   0.229   4.4580   3.8957   1.0757
 UN8  H111  H  HCH2  0   0.220   3.4281   4.4933   3.2681
 UN8  H112  H  HCH2  0   0.219   1.8892   4.7678   2.4830
 UN8  H121  H  HCH3  0   0.219   4.4518   6.3511   1.9036
 UN8  H122  H  HCH3  0   0.219   2.8932   6.6271   1.1306
 UN8  H123  H  HCH3  0   0.229   3.0855   6.9262   2.8552
 UN8  H171  H  HCH2  0   0.287   6.6222  -0.6895  -1.3186
 UN8  H172  H  HCH2  0   0.297   6.5819  -0.4671   0.4152
 UN8  H20   H  HCR6  0   0.278   4.1538  -4.4782   1.8325
 UN8  H21   H  HCR6  0   0.268   5.0419  -6.1077   0.1837
 UN8  H22   H  HCR6  0   0.260   6.3657  -5.2991  -1.7532
 UN8  H23   H  HCR6  0   0.261   6.7724  -2.8842  -2.0379

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
 UN8  O2   S1    double    1.450  0.020  1.450
 UN8  S1   O1    double    1.453  0.020  1.453
 UN8  S1   C1    single    1.741  0.020  1.741
 UN8  S1   N4    single    1.659  0.020  1.659
 UN8  C1   C2    aromatic  1.367  0.020  1.367
 UN8  C1   N7    aromatic  1.356  0.020  1.356
 UN8  C2   N5    aromatic  1.357  0.020  1.357
 UN8  C2   H2    single    0.930  0.020  1.080
 UN8  N5   C4    single    1.449  0.020  1.449
 UN8  N5   C3    aromatic  1.353  0.020  1.353
 UN8  C4   H41   single    0.970  0.020  1.090
 UN8  C4   H42   single    0.970  0.020  1.090
 UN8  C4   H43   single    0.970  0.020  1.090
 UN8  C3   N7    aromatic  1.306  0.020  1.306
 UN8  C3   H3    single    0.930  0.020  1.080
 UN8  N4   C8    single    1.408  0.020  1.408
 UN8  N4   HN4   single    0.890  0.020  1.040
 UN8  C8   C9    aromatic  1.391  0.020  1.391
 UN8  C8   C7    aromatic  1.392  0.020  1.392
 UN8  C9   C30   aromatic  1.387  0.020  1.387
 UN8  C9   H9    single    0.930  0.020  1.080
 UN8  C30  C5    aromatic  1.389  0.020  1.389
 UN8  C30  H30   single    0.930  0.020  1.080
 UN8  C7   C6    aromatic  1.385  0.020  1.385
 UN8  C7   H7    single    0.930  0.020  1.080
 UN8  C6   C5    aromatic  1.392  0.020  1.392
 UN8  C6   H6    single    0.930  0.020  1.080
 UN8  C5   C16   single    1.507  0.020  1.507
 UN8  C16  C14   single    1.490  0.020  1.490
 UN8  C16  H161  single    0.970  0.020  1.090
 UN8  C16  H162  single    0.970  0.020  1.090
 UN8  C14  N15   aromatic  1.340  0.020  1.340
 UN8  C14  N13   aromatic  1.325  0.020  1.325
 UN8  N15  C55   aromatic  1.373  0.020  1.373
 UN8  N15  HN15  single    0.860  0.020  1.020
 UN8  C55  C56   aromatic  1.419  0.020  1.419
 UN8  C55  C54   aromatic  1.369  0.020  1.369
 UN8  C56  O57   double    1.217  0.020  1.217
 UN8  C56  N51   aromatic  1.401  0.020  1.401
 UN8  C54  N13   aromatic  1.344  0.020  1.344
 UN8  C54  N53   aromatic  1.365  0.020  1.365
 UN8  N53  C59   single    1.459  0.020  1.459
 UN8  N53  C52   aromatic  1.372  0.020  1.372
 UN8  C59  C10   single    1.521  0.020  1.521
 UN8  C59  H591  single    0.970  0.020  1.090
 UN8  C59  H592  single    0.970  0.020  1.090
 UN8  C10  C11   single    1.524  0.020  1.524
 UN8  C10  H101  single    0.970  0.020  1.090
 UN8  C10  H102  single    0.970  0.020  1.090
 UN8  C11  C12   single    1.522  0.020  1.522
 UN8  C11  H111  single    0.970  0.020  1.090
 UN8  C11  H112  single    0.970  0.020  1.090
 UN8  C12  H121  single    0.970  0.020  1.090
 UN8  C12  H122  single    0.970  0.020  1.090
 UN8  C12  H123  single    0.970  0.020  1.090
 UN8  C52  O58   double    1.215  0.020  1.215
 UN8  C52  N51   aromatic  1.397  0.020  1.397
 UN8  N51  C17   single    1.463  0.020  1.463
 UN8  C17  C18   single    1.505  0.020  1.505
 UN8  C17  H171  single    0.970  0.020  1.090
 UN8  C17  H172  single    0.970  0.020  1.090
 UN8  C18  C19   aromatic  1.387  0.020  1.387
 UN8  C18  C23   aromatic  1.391  0.020  1.391
 UN8  C19  F24   single    1.345  0.020  1.345
 UN8  C19  C20   aromatic  1.381  0.020  1.381
 UN8  C20  C21   aromatic  1.388  0.020  1.388
 UN8  C20  H20   single    0.930  0.020  1.080
 UN8  C21  C22   aromatic  1.388  0.020  1.388
 UN8  C21  H21   single    0.930  0.020  1.080
 UN8  C22  C23   aromatic  1.387  0.020  1.387
 UN8  C22  H22   single    0.930  0.020  1.080
 UN8  C23  H23   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
 UN8  N4    S1   C1    104.79  3.000
 UN8  N4    S1   O1    107.09  3.000
 UN8  C1    S1   O1    106.50  3.000
 UN8  N4    S1   O2    107.99  3.000
 UN8  C1    S1   O2    108.60  3.000
 UN8  O1    S1   O2    120.78  3.000
 UN8  N7    C1   C2    111.58  3.000
 UN8  N7    C1   S1    121.98  3.000
 UN8  C2    C1   S1    126.44  3.000
 UN8  H2    C2   N5    122.98  3.000
 UN8  H2    C2   C1    132.52  3.000
 UN8  N5    C2   C1    104.50  3.000
 UN8  C3    N5   C4    126.34  3.000
 UN8  C3    N5   C2    107.42  3.000
 UN8  C4    N5   C2    126.22  3.000
 UN8  H43   C4   H42   108.85  3.000
 UN8  H43   C4   H41   109.41  3.000
 UN8  H42   C4   H41   109.15  3.000
 UN8  H43   C4   N5    109.99  3.000
 UN8  H42   C4   N5    108.97  3.000
 UN8  H41   C4   N5    110.44  3.000
 UN8  H3    C3   N7    125.83  3.000
 UN8  H3    C3   N5    122.09  3.000
 UN8  N7    C3   N5    112.09  3.000
 UN8  C3    N7   C1    104.42  3.000
 UN8  HN4   N4   C8    116.22  3.000
 UN8  HN4   N4   S1    112.53  3.000
 UN8  C8    N4   S1    123.24  3.000
 UN8  C7    C8   C9    119.51  3.000
 UN8  C7    C8   N4    121.23  3.000
 UN8  C9    C8   N4    119.22  3.000
 UN8  H9    C9   C30   119.94  3.000
 UN8  H9    C9   C8    119.90  3.000
 UN8  C30   C9   C8    120.16  3.000
 UN8  H30   C30  C5    119.97  3.000
 UN8  H30   C30  C9    119.17  3.000
 UN8  C5    C30  C9    120.85  3.000
 UN8  H7    C7   C6    119.86  3.000
 UN8  H7    C7   C8    120.44  3.000
 UN8  C6    C7   C8    119.69  3.000
 UN8  H6    C6   C5    119.72  3.000
 UN8  H6    C6   C7    118.97  3.000
 UN8  C5    C6   C7    121.31  3.000
 UN8  C16   C5   C6    120.55  3.000
 UN8  C16   C5   C30   120.99  3.000
 UN8  C6    C5   C30   118.44  3.000
 UN8  H162  C16  H161  106.67  3.000
 UN8  H162  C16  C14   109.49  3.000
 UN8  H161  C16  C14   108.37  3.000
 UN8  H162  C16  C5    110.55  3.000
 UN8  H161  C16  C5    110.00  3.000
 UN8  C14   C16  C5    111.61  3.000
 UN8  N13   C14  N15   112.09  3.000
 UN8  N13   C14  C16   124.54  3.000
 UN8  N15   C14  C16   123.37  3.000
 UN8  HN15  N15  C55   126.46  3.000
 UN8  HN15  N15  C14   126.38  3.000
 UN8  C55   N15  C14   107.15  3.000
 UN8  C54   C55  C56   122.89  3.000
 UN8  C54   C55  N15   104.50  3.000
 UN8  C56   C55  N15   132.60  3.000
 UN8  N51   C56  O57   121.53  3.000
 UN8  N51   C56  C55   111.68  3.000
 UN8  O57   C56  C55   126.79  3.000
 UN8  N53   C54  N13   126.42  3.000
 UN8  N53   C54  C55   121.89  3.000
 UN8  N13   C54  C55   111.68  3.000
 UN8  C54   N13  C14   104.57  3.000
 UN8  C52   N53  C59   120.15  3.000
 UN8  C52   N53  C54   119.65  3.000
 UN8  C59   N53  C54   119.97  3.000
 UN8  H592  C59  H591  107.33  3.000
 UN8  H592  C59  C10   110.35  3.000
 UN8  H591  C59  C10   110.89  3.000
 UN8  H592  C59  N53   107.12  3.000
 UN8  H591  C59  N53   108.14  3.000
 UN8  C10   C59  N53   112.78  3.000
 UN8  H102  C10  H101  106.86  3.000
 UN8  H102  C10  C11   109.70  3.000
 UN8  H101  C10  C11   109.60  3.000
 UN8  H102  C10  C59   109.60  3.000
 UN8  H101  C10  C59   109.39  3.000
 UN8  C11   C10  C59   111.58  3.000
 UN8  H112  C11  H111  106.14  3.000
 UN8  H112  C11  C12   109.53  3.000
 UN8  H111  C11  C12   109.71  3.000
 UN8  H112  C11  C10   109.42  3.000
 UN8  H111  C11  C10   109.37  3.000
 UN8  C12   C11  C10   112.47  3.000
 UN8  H123  C12  H122  107.63  3.000
 UN8  H123  C12  H121  107.68  3.000
 UN8  H122  C12  H121  107.61  3.000
 UN8  H123  C12  C11   111.40  3.000
 UN8  H122  C12  C11   111.08  3.000
 UN8  H121  C12  C11   111.25  3.000
 UN8  N51   C52  O58   121.68  3.000
 UN8  N51   C52  N53   116.96  3.000
 UN8  O58   C52  N53   121.36  3.000
 UN8  C17   N51  C52   117.74  3.000
 UN8  C17   N51  C56   115.61  3.000
 UN8  C52   N51  C56   126.65  3.000
 UN8  H172  C17  H171  106.99  3.000
 UN8  H172  C17  C18   110.79  3.000
 UN8  H171  C17  C18   109.23  3.000
 UN8  H172  C17  N51   107.67  3.000
 UN8  H171  C17  N51   109.15  3.000
 UN8  C18   C17  N51   112.82  3.000
 UN8  C23   C18  C19   116.98  3.000
 UN8  C23   C18  C17   121.04  3.000
 UN8  C19   C18  C17   121.96  3.000
 UN8  C20   C19  F24   118.32  3.000
 UN8  C20   C19  C18   123.07  3.000
 UN8  F24   C19  C18   118.60  3.000
 UN8  H20   C20  C21   121.25  3.000
 UN8  H20   C20  C19   120.11  3.000
 UN8  C21   C20  C19   118.64  3.000
 UN8  H21   C21  C22   120.46  3.000
 UN8  H21   C21  C20   119.52  3.000
 UN8  C22   C21  C20   120.02  3.000
 UN8  H22   C22  C23   119.92  3.000
 UN8  H22   C22  C21   120.25  3.000
 UN8  C23   C22  C21   119.83  3.000
 UN8  H23   C23  C22   119.82  3.000
 UN8  H23   C23  C18   118.73  3.000
 UN8  C22   C23  C18   121.45  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
 UN8  CONST_01  C3    N5   C2   C1      0.00   0.0  0
 UN8  CONST_02  N5    C3   N7   C1      0.00   0.0  0
 UN8  CONST_03  C3    N7   C1   C2      0.00   0.0  0
 UN8  CONST_04  N7    C3   N5   C2      0.00   0.0  0
 UN8  CONST_05  N7    C1   C2   N5      0.00   0.0  0
 UN8  CONST_06  C5    C30  C9   C8      0.00   0.0  0
 UN8  CONST_07  C5    C6   C7   C8      0.00   0.0  0
 UN8  CONST_08  C6    C7   C8   C9      0.00   0.0  0
 UN8  CONST_09  C6    C5   C30  C9      0.00   0.0  0
 UN8  CONST_10  C7    C8   C9   C30     0.00   0.0  0
 UN8  CONST_11  C7    C6   C5   C30     0.00   0.0  0
 UN8  CONST_12  C56   C55  N15  C14   180.00   0.0  0
 UN8  CONST_13  C54   C55  N15  C14     0.00   0.0  0
 UN8  CONST_14  C55   C54  N13  C14     0.00   0.0  0
 UN8  CONST_15  N53   C54  N13  C14   180.00   0.0  0
 UN8  CONST_16  C54   N13  C14  N15     0.00   0.0  0
 UN8  CONST_17  N51   C56  C55  N15   180.00   0.0  0
 UN8  CONST_18  N13   C54  C55  N15     0.00   0.0  0
 UN8  CONST_19  N53   C54  C55  N15   180.00   0.0  0
 UN8  CONST_20  N13   C14  N15  C55     0.00   0.0  0
 UN8  CONST_21  C52   N51  C56  C55     0.00   0.0  0
 UN8  CONST_22  C52   N53  C54  C55     0.00   0.0  0
 UN8  CONST_23  N13   C54  C55  C56   180.00   0.0  0
 UN8  CONST_24  N53   C54  C55  C56     0.00   0.0  0
 UN8  CONST_25  N53   C52  N51  C56     0.00   0.0  0
 UN8  CONST_26  N51   C56  C55  C54     0.00   0.0  0
 UN8  CONST_27  N51   C52  N53  C54     0.00   0.0  0
 UN8  CONST_28  C52   N53  C54  N13   180.00   0.0  0
 UN8  CONST_29  C21   C20  C19  C18     0.00   0.0  0
 UN8  CONST_30  C21   C22  C23  C18     0.00   0.0  0
 UN8  CONST_31  C22   C23  C18  C19     0.00   0.0  0
 UN8  CONST_32  C22   C21  C20  C19     0.00   0.0  0
 UN8  CONST_33  C23   C18  C19  C20     0.00   0.0  0
 UN8  CONST_34  C23   C22  C21  C20     0.00   0.0  0
 UN8  CONST_35  N5    C2   C1   S1    180.00   0.0  0
 UN8  CONST_36  C3    N7   C1   S1    180.00   0.0  0
 UN8  CONST_37  C4    N5   C2   C1    180.00   0.0  0
 UN8  CONST_38  N7    C3   N5   C4    180.00   0.0  0
 UN8  CONST_39  C30   C9   C8   N4    180.00   0.0  0
 UN8  CONST_40  C6    C7   C8   N4    180.00   0.0  0
 UN8  CONST_41  C16   C5   C30  C9    180.00   0.0  0
 UN8  CONST_42  C16   C5   C6   C7    180.00   0.0  0
 UN8  CONST_43  C55   N15  C14  C16   180.00   0.0  0
 UN8  CONST_44  C54   N13  C14  C16   180.00   0.0  0
 UN8  CONST_45  O57   C56  C55  N15     0.00   0.0  0
 UN8  CONST_46  C17   N51  C56  C55   180.00   0.0  0
 UN8  CONST_47  C59   N53  C54  C55   180.00   0.0  0
 UN8  CONST_48  O58   C52  N51  C56   180.00   0.0  0
 UN8  CONST_49  C54   C55  C56  O57   180.00   0.0  0
 UN8  CONST_50  C52   N51  C56  O57   180.00   0.0  0
 UN8  CONST_51  O58   C52  N53  C54   180.00   0.0  0
 UN8  CONST_52  C59   N53  C54  N13     0.00   0.0  0
 UN8  CONST_53  C17   N51  C52  N53   180.00   0.0  0
 UN8  CONST_54  N51   C52  N53  C59   180.00   0.0  0
 UN8  CONST_55  C20   C19  C18  C17   180.00   0.0  0
 UN8  CONST_56  C22   C23  C18  C17   180.00   0.0  0
 UN8  CONST_57  C23   C18  C19  F24   180.00   0.0  0
 UN8  CONST_58  C21   C20  C19  F24   180.00   0.0  0
 UN8  CONST_59  H3    C3   N7   C1    180.00   0.0  0
 UN8  CONST_60  H2    C2   N5   C3    180.00   0.0  0
 UN8  CONST_61  H30   C30  C9   C8    180.00   0.0  0
 UN8  CONST_62  H6    C6   C7   C8    180.00   0.0  0
 UN8  CONST_63  H7    C7   C8   C9    180.00   0.0  0
 UN8  CONST_64  H9    C9   C8   C7    180.00   0.0  0
 UN8  CONST_65  HN15  N15  C55  C56     0.00   0.0  0
 UN8  CONST_66  H20   C20  C19  C18   180.00   0.0  0
 UN8  CONST_67  H22   C22  C23  C18   180.00   0.0  0
 UN8  CONST_68  H23   C23  C18  C19   180.00   0.0  0
 UN8  CONST_69  H21   C21  C20  C19   180.00   0.0  0
 UN8  CONST_70  C17   N51  C56  O57     0.00   0.0  0
 UN8  CONST_71  O58   C52  N53  C59     0.00   0.0  0
 UN8  CONST_72  C17   N51  C52  O58     0.00   0.0  0
 UN8  Var_01    C14   C16  C5   C30    97.02  30.0  2
 UN8  Var_02    N15   C14  C16  C5    122.40  30.0  2
 UN8  Var_03    C18   C17  N51  C56   -68.07  30.0  2
 UN8  Var_04    C19   C18  C17  N51   -60.07  30.0  2
 UN8  Var_05    C2    C1   S1   O2   -132.29  30.0  2
 UN8  Var_06    C8    N4   S1   C1    107.19  30.0  3
 UN8  Var_07    C10   C59  N53  C54   -83.78  30.0  2
 UN8  Var_08    H41   C4   N5   C2     70.25  30.0  2
 UN8  Var_09    C11   C10  C59  N53  -179.90  30.0  3
 UN8  Var_10    C12   C11  C10  C59  -178.52  30.0  3
 UN8  Var_11    H121  C12  C11  C10   -59.31  30.0  3

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
 UN8  plan-1  S1    0.020
 UN8  plan-1  C1    0.020
 UN8  plan-1  C2    0.020
 UN8  plan-1  N5    0.020
 UN8  plan-1  C4    0.020
 UN8  plan-1  C3    0.020
 UN8  plan-1  N7    0.020
 UN8  plan-1  H2    0.020
 UN8  plan-1  H3    0.020
 UN8  plan-2  N4    0.020
 UN8  plan-2  C8    0.020
 UN8  plan-2  C9    0.020
 UN8  plan-2  C30   0.020
 UN8  plan-2  C7    0.020
 UN8  plan-2  C6    0.020
 UN8  plan-2  C5    0.020
 UN8  plan-2  C16   0.020
 UN8  plan-2  H9    0.020
 UN8  plan-2  H30   0.020
 UN8  plan-2  H7    0.020
 UN8  plan-2  H6    0.020
 UN8  plan-3  C17   0.020
 UN8  plan-3  C18   0.020
 UN8  plan-3  C19   0.020
 UN8  plan-3  F24   0.020
 UN8  plan-3  C20   0.020
 UN8  plan-3  C21   0.020
 UN8  plan-3  C22   0.020
 UN8  plan-3  C23   0.020
 UN8  plan-3  H20   0.020
 UN8  plan-3  H21   0.020
 UN8  plan-3  H22   0.020
 UN8  plan-3  H23   0.020
 UN8  plan-4  C16   0.020
 UN8  plan-4  C14   0.020
 UN8  plan-4  N15   0.020
 UN8  plan-4  C55   0.020
 UN8  plan-4  C56   0.020
 UN8  plan-4  O57   0.020
 UN8  plan-4  C54   0.020
 UN8  plan-4  N13   0.020
 UN8  plan-4  N53   0.020
 UN8  plan-4  C59   0.020
 UN8  plan-4  C52   0.020
 UN8  plan-4  O58   0.020
 UN8  plan-4  N51   0.020
 UN8  plan-4  C17   0.020
 UN8  plan-4  HN15  0.020
 UN8  plan-5  S1    0.020
 UN8  plan-5  N4    0.020
 UN8  plan-5  C8    0.020
 UN8  plan-5  HN4   0.020

