# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 16:32:39 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-(2-propylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[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)n5cnc6c(N)ncnc56)[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
 P1H  P1H  '[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-(2-propylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate'  ligand  91  55  .  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_P1H
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
 P1H  O9    O  O      0  -0.790   2.6696  -1.0966  -7.1345
 P1H  P2    P  P      0   1.358   2.5028  -1.9040  -5.8900
 P1H  O8    O  OP    -1  -0.797   1.7002  -3.1667  -5.8602
 P1H  O7    O  O2     0  -0.758   3.9740  -2.1633  -5.1848
 P1H  P1    P  P      0   1.363   5.1673  -3.1060  -5.8089
 P1H  O2    O  O      0  -0.783   6.4528  -2.3557  -5.6838
 P1H  O3    O  O2     0  -0.618   5.2535  -4.2824  -4.6635
 P1H  C1    C  CH2    0  -0.165   4.1256  -5.0711  -4.3717
 P1H  C2    C  CH1    0  -0.006   4.5693  -6.3590  -3.7072
 P1H  C3    C  CH1    0  -0.049   3.3832  -7.1188  -3.1017
 P1H  O5    O  OH1    0  -0.657   2.9561  -8.1283  -3.9752
 P1H  C4    C  CH1    0  -0.032   3.9534  -7.6561  -1.7821
 P1H  O6    O  OH1    0  -0.667   4.6940  -8.8260  -1.9942
 P1H  C5    C  CH1    0   0.167   4.9518  -6.5602  -1.4232
 P1H  N1    N  N      0  -0.550   4.3147  -5.4320  -0.7302
 P1H  C10   C  CR6    0   0.480   3.5985  -5.4663   0.4357
 P1H  N5    N  N      0  -0.458   3.2525  -6.5249   1.1658
 P1H  C9    C  CR16   0   0.043   2.5531  -6.1778   2.2322
 P1H  N4    N  N      0  -0.473   2.1742  -4.9616   2.6147
 P1H  C8    C  CR6    0   0.464   2.5255  -3.9032   1.8759
 P1H  N3    N  NH2    0  -0.834   2.1372  -2.6846   2.2532
 P1H  C7    C  CR6    0   0.069   3.3031  -4.1440   0.7255
 P1H  N2    N  N      0  -0.542   3.8525  -3.3198  -0.2212
 P1H  C6    C  C1     0   0.144   4.4497  -4.1163  -1.0603
 P1H  O4    O  O2     0  -0.485   5.4708  -6.1059  -2.6255
 P1H  O1    O  OP    -1  -0.801   4.7145  -3.6921  -7.1076
 P1H  O10   O  O2     0  -0.613   1.9150  -0.8496  -4.7755
 P1H  C11   C  CH2    0  -0.169   1.5597  -1.2853  -3.4830
 P1H  C12   C  CH1    0  -0.019   2.3652  -0.5365  -2.4401
 P1H  C13   C  CH1    0  -0.058   1.9197  -0.8544  -1.0039
 P1H  O12   O  OH1    0  -0.702   2.9753  -0.7606  -0.0867
 P1H  C14   C  CH1    0  -0.007   0.9404   0.2761  -0.7451
 P1H  O13   O  OH1    0  -0.646   0.6976   0.4884   0.6096
 P1H  C15   C  CH1    0   0.178   1.6418   1.4412  -1.4513
 P1H  O11   O  O2     0  -0.494   2.2025   0.8769  -2.6064
 P1H  N6    N  NR6    0  -0.515   0.7592   2.5253  -1.7929
 P1H  C21   C  CR16   0   0.019   0.9835   3.8004  -1.3073
 P1H  C20   C  CR16   0  -0.319   0.0741   4.7679  -1.4205
 P1H  C19   C  CR16   0  -0.573  -1.3142   4.4593  -1.9302
 P1H  C17   C  CR6    0  -0.102  -1.2572   3.2521  -2.8258
 P1H  C18   C  C      0   0.494  -2.2999   2.9512  -3.8276
 P1H  N7    N  NH2    0  -0.828  -3.3390   3.8059  -3.8854
 P1H  O14   O  O      0  -0.500  -2.2378   1.9672  -4.5607
 P1H  C16   C  CR16   0   0.041  -0.2892   2.3365  -2.6459
 P1H  C22   C  C      0   0.428  -2.1602   4.1874  -0.6852
 P1H  O15   O  O      0  -0.362  -2.4315   3.0578  -0.3528
 P1H  C25   C  CR6    0   0.105  -2.5754   5.3454   0.1673
 P1H  C24   C  CR16   0  -0.343  -3.1524   5.1009   1.4101
 P1H  C23   C  CR16   0  -0.068  -3.5431   6.1831   2.1783
 P1H  C26   C  CR16   0  -0.400  -2.4287   6.6673  -0.2324
 P1H  C27   C  CR6    0   0.271  -2.8541   7.6945   0.6085
 P1H  N8    N  N      0  -0.409  -3.4013   7.4463   1.7947
 P1H  C29   C  CH2    0  -0.486  -2.7491   9.1299   0.1876
 P1H  C28   C  CH2    0  -0.424  -4.0926   9.6832  -0.2941
 P1H  C30   C  CH3    0  -0.667  -3.9993  11.1500  -0.6876
 P1H  H11   H  HCH2   0   0.204   3.4356  -4.5240  -3.7183
 P1H  H12A  H  HCH2   0   0.235   3.5595  -5.3377  -5.2705
 P1H  H2    H  HCH1   0   0.254   5.0949  -6.9888  -4.4322
 P1H  H3    H  HCH1   0   0.251   2.5656  -6.4223  -2.8779
 P1H  HO5   H  HOH1   0   0.469   2.0550  -8.3773  -3.7444
 P1H  H4    H  HCH1   0   0.264   3.1814  -7.7955  -1.0183
 P1H  HO6   H  HOH1   0   0.451   4.2608  -9.3204  -2.7017
 P1H  H5    H  HCH1   0   0.295   5.7604  -6.9302  -0.7884
 P1H  H9    H  HCR6   0   0.255   2.2420  -6.9883   2.8824
 P1H  HN31  H  HNH2   0   0.407   2.3190  -1.8691   1.6858
 P1H  HN32  H  HNH2   0   0.403   1.5498  -2.5803   3.0629
 P1H  H61   H  H      0   0.312   5.0018  -3.7888  -1.9266
 P1H  H111  H  HCH2   0   0.217   0.4869  -1.1156  -3.3330
 P1H  H112  H  HCH2   0   0.223   1.7287  -2.3583  -3.3435
 P1H  H12   H  HCH1   0   0.247   3.4240  -0.7834  -2.5735
 P1H  H13   H  HCH1   0   0.248   1.4302  -1.8355  -0.9513
 P1H  HO12  H  HOH1   0   0.470   3.4946  -1.5919  -0.1818
 P1H  H14   H  HCH1   0   0.244   0.0111   0.0462  -1.2868
 P1H  HO13  H  HOH1   0   0.455  -0.0839   1.0436   0.6944
 P1H  H15   H  HCH1   0   0.250   2.4109   1.8641  -0.7938
 P1H  H21   H  HCR6   0   0.302   1.9624   3.9762  -0.8820
 P1H  H20   H  HCR6   0   0.275   0.3179   5.7704  -1.1005
 P1H  H19   H  HCR6   0   0.284  -1.6939   5.3374  -2.4605
 P1H  HN71  H  HNH2   0   0.403  -4.0807   3.6390  -4.5451
 P1H  HN72  H  HNH2   0   0.405  -3.4307   4.6200  -3.3057
 P1H  H161  H  HCR6   0   0.296  -0.2857   1.4180  -3.2182
 P1H  H24   H  HCR6   0   0.274  -3.2930   4.0945   1.7779
 P1H  H231  H  HCR6   0   0.269  -3.9914   6.0211   3.1521
 P1H  H261  H  HCR6   0   0.270  -1.9945   6.9322  -1.1867
 P1H  H291  H  HCH2   0   0.245  -2.3955   9.7266   1.0325
 P1H  H292  H  HCH2   0   0.241  -2.0080   9.2302  -0.6087
 P1H  H281  H  HCH2   0   0.227  -4.4424   9.0907  -1.1442
 P1H  H282  H  HCH2   0   0.226  -4.8346   9.5573   0.4984
 P1H  H301  H  HCH3   0   0.221  -3.6709  11.7626   0.1542
 P1H  H302  H  HCH3   0   0.221  -3.2860  11.2978  -1.5005
 P1H  H303  H  HCH3   0   0.232  -4.9642  11.5336  -1.0197

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
 P1H  O9   P2    deloc     1.493  0.020  1.493
 P1H  P2   O10   single    1.643  0.020  1.643
 P1H  P2   O8    deloc     1.497  0.020  1.497
 P1H  P2   O7    single    1.652  0.020  1.652
 P1H  O7   P1    single    1.644  0.020  1.644
 P1H  P1   O3    single    1.644  0.020  1.644
 P1H  P1   O2    deloc     1.494  0.020  1.494
 P1H  P1   O1    deloc     1.495  0.020  1.495
 P1H  O3   C1    single    1.407  0.020  1.407
 P1H  C1   C2    single    1.516  0.020  1.516
 P1H  C1   H11   single    0.970  0.020  1.090
 P1H  C1   H12A  single    0.970  0.020  1.090
 P1H  C2   O4    single    1.431  0.020  1.431
 P1H  C2   C3    single    1.533  0.020  1.533
 P1H  C2   H2    single    0.970  0.020  1.090
 P1H  C3   O5    single    1.402  0.020  1.402
 P1H  C3   C4    single    1.535  0.020  1.535
 P1H  C3   H3    single    0.970  0.020  1.090
 P1H  O5   HO5   single    0.850  0.020  0.980
 P1H  C4   C5    single    1.525  0.020  1.525
 P1H  C4   O6    single    1.401  0.020  1.401
 P1H  C4   H4    single    0.970  0.020  1.090
 P1H  O6   HO6   single    0.850  0.020  0.980
 P1H  C5   N1    single    1.469  0.020  1.469
 P1H  C5   O4    single    1.386  0.020  1.386
 P1H  C5   H5    single    0.970  0.020  1.090
 P1H  N1   C10   aromatic  1.369  0.020  1.369
 P1H  N1   C6    aromatic  1.363  0.020  1.363
 P1H  C10  N5    aromatic  1.332  0.020  1.332
 P1H  C10  C7    aromatic  1.385  0.020  1.385
 P1H  N5   C9    aromatic  1.322  0.020  1.322
 P1H  C9   N4    aromatic  1.330  0.020  1.330
 P1H  C9   H9    single    0.930  0.020  1.080
 P1H  N4   C8    aromatic  1.338  0.020  1.338
 P1H  C8   N3    single    1.333  0.020  1.333
 P1H  C8   C7    aromatic  1.409  0.020  1.409
 P1H  N3   HN31  single    0.860  0.020  1.020
 P1H  N3   HN32  single    0.860  0.020  1.020
 P1H  C7   N2    aromatic  1.370  0.020  1.370
 P1H  N2   C6    aromatic  1.302  0.020  1.302
 P1H  C6   H61   single    0.930  0.020  1.080
 P1H  O10  C11   single    1.410  0.020  1.410
 P1H  C11  C12   single    1.516  0.020  1.516
 P1H  C11  H111  single    0.970  0.020  1.090
 P1H  C11  H112  single    0.970  0.020  1.090
 P1H  C12  C13   single    1.537  0.020  1.537
 P1H  C12  O11   single    1.432  0.020  1.432
 P1H  C12  H12   single    0.970  0.020  1.090
 P1H  C13  O12   single    1.402  0.020  1.402
 P1H  C13  C14   single    1.518  0.020  1.518
 P1H  C13  H13   single    0.970  0.020  1.090
 P1H  O12  HO12  single    0.850  0.020  0.980
 P1H  C14  C15   single    1.532  0.020  1.532
 P1H  C14  O13   single    1.393  0.020  1.393
 P1H  C14  H14   single    0.970  0.020  1.090
 P1H  O13  HO13  single    0.850  0.020  0.980
 P1H  C15  O11   single    1.403  0.020  1.403
 P1H  C15  N6    single    1.439  0.020  1.439
 P1H  C15  H15   single    0.970  0.020  1.090
 P1H  N6   C21   single    1.383  0.020  1.383
 P1H  N6   C16   single    1.365  0.020  1.365
 P1H  C21  C20   double    1.333  0.020  1.333
 P1H  C21  H21   single    0.930  0.020  1.080
 P1H  C20  C19   single    1.511  0.020  1.511
 P1H  C20  H20   single    0.930  0.020  1.080
 P1H  C19  C17   single    1.504  0.020  1.504
 P1H  C19  C22   single    1.530  0.020  1.530
 P1H  C19  H19   single    0.970  0.020  1.090
 P1H  C17  C16   double    1.344  0.020  1.344
 P1H  C17  C18   single    1.477  0.020  1.477
 P1H  C18  O14   double    1.229  0.020  1.229
 P1H  C18  N7    single    1.347  0.020  1.347
 P1H  N7   HN71  single    0.860  0.020  1.020
 P1H  N7   HN72  single    0.860  0.020  1.020
 P1H  C16  H161  single    0.930  0.020  1.080
 P1H  C22  O15   double    1.208  0.020  1.208
 P1H  C22  C25   single    1.497  0.020  1.497
 P1H  C25  C24   aromatic  1.392  0.020  1.392
 P1H  C25  C26   aromatic  1.389  0.020  1.389
 P1H  C24  C23   aromatic  1.383  0.020  1.383
 P1H  C24  H24   single    0.930  0.020  1.080
 P1H  C23  N8    aromatic  1.328  0.020  1.328
 P1H  C23  H231  single    0.930  0.020  1.080
 P1H  C26  C27   aromatic  1.394  0.020  1.394
 P1H  C26  H261  single    0.930  0.020  1.080
 P1H  C27  N8    aromatic  1.330  0.020  1.330
 P1H  C27  C29   single    1.500  0.020  1.500
 P1H  C29  C28   single    1.531  0.020  1.531
 P1H  C29  H291  single    0.970  0.020  1.090
 P1H  C29  H292  single    0.970  0.020  1.090
 P1H  C28  C30   single    1.522  0.020  1.522
 P1H  C28  H281  single    0.970  0.020  1.090
 P1H  C28  H282  single    0.970  0.020  1.090
 P1H  C30  H301  single    0.970  0.020  1.090
 P1H  C30  H302  single    0.970  0.020  1.090
 P1H  C30  H303  single    0.970  0.020  1.090

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
 P1H  O10   P2   O7     97.46  3.000
 P1H  O7    P2   O8    109.67  3.000
 P1H  O10   P2   O8    109.64  3.000
 P1H  O7    P2   O9    109.96  3.000
 P1H  O8    P2   O9    122.20  3.000
 P1H  O10   P2   O9    104.97  3.000
 P1H  P1    O7   P2    125.06  3.000
 P1H  O1    P1   O3    109.91  3.000
 P1H  O1    P1   O2    122.03  3.000
 P1H  O3    P1   O2    104.83  3.000
 P1H  O1    P1   O7    109.55  3.000
 P1H  O2    P1   O7    107.75  3.000
 P1H  O3    P1   O7    100.60  3.000
 P1H  C1    O3   P1    120.24  3.000
 P1H  H12A  C1   H11   106.57  3.000
 P1H  H12A  C1   C2    107.72  3.000
 P1H  H11   C1   C2    110.30  3.000
 P1H  H12A  C1   O3    112.37  3.000
 P1H  H11   C1   O3    110.39  3.000
 P1H  C2    C1   O3    109.43  3.000
 P1H  H2    C2   O4    107.45  3.000
 P1H  H2    C2   C3    110.36  3.000
 P1H  O4    C2   C3    106.06  3.000
 P1H  H2    C2   C1    109.82  3.000
 P1H  C3    C2   C1    111.58  3.000
 P1H  O4    C2   C1    111.45  3.000
 P1H  H3    C3   C4    108.89  3.000
 P1H  H3    C3   O5    110.94  3.000
 P1H  C4    C3   O5    113.38  3.000
 P1H  H3    C3   C2    110.03  3.000
 P1H  C4    C3   C2    103.04  3.000
 P1H  O5    C3   C2    110.28  3.000
 P1H  HO5   O5   C3    108.79  3.000
 P1H  H4    C4   C5    112.88  3.000
 P1H  H4    C4   O6    111.84  3.000
 P1H  C5    C4   O6    106.83  3.000
 P1H  H4    C4   C3    112.49  3.000
 P1H  O6    C4   C3    111.02  3.000
 P1H  C5    C4   C3    101.19  3.000
 P1H  HO6   O6   C4    107.54  3.000
 P1H  H5    C5   O4    109.75  3.000
 P1H  H5    C5   N1    107.87  3.000
 P1H  O4    C5   N1    108.65  3.000
 P1H  H5    C5   C4    112.20  3.000
 P1H  O4    C5   C4    106.05  3.000
 P1H  N1    C5   C4    112.26  3.000
 P1H  C6    N1   C10   106.39  3.000
 P1H  C6    N1   C5    125.73  3.000
 P1H  C10   N1   C5    127.55  3.000
 P1H  C7    C10  N5    126.06  3.000
 P1H  C7    C10  N1    105.42  3.000
 P1H  N5    C10  N1    128.52  3.000
 P1H  C9    N5   C10   111.78  3.000
 P1H  H9    C9   N4    115.42  3.000
 P1H  H9    C9   N5    116.05  3.000
 P1H  N4    C9   N5    128.53  3.000
 P1H  C8    N4   C9    119.33  3.000
 P1H  C7    C8   N3    123.22  3.000
 P1H  C7    C8   N4    117.42  3.000
 P1H  N3    C8   N4    119.36  3.000
 P1H  HN32  N3   HN31  118.27  3.000
 P1H  HN32  N3   C8    119.51  3.000
 P1H  HN31  N3   C8    121.77  3.000
 P1H  N2    C7   C8    133.03  3.000
 P1H  N2    C7   C10   110.13  3.000
 P1H  C8    C7   C10   116.84  3.000
 P1H  C6    N2   C7    105.14  3.000
 P1H  H61   C6   N2    124.53  3.000
 P1H  H61   C6   N1    122.57  3.000
 P1H  N2    C6   N1    112.89  3.000
 P1H  C5    O4   C2    111.22  3.000
 P1H  C11   O10  P2    120.92  3.000
 P1H  H112  C11  H111  106.56  3.000
 P1H  H112  C11  C12   108.32  3.000
 P1H  H111  C11  C12   110.45  3.000
 P1H  H112  C11  O10   112.38  3.000
 P1H  H111  C11  O10   108.92  3.000
 P1H  C12   C11  O10   110.14  3.000
 P1H  H12   C12  O11   108.54  3.000
 P1H  H12   C12  C13   110.33  3.000
 P1H  O11   C12  C13   106.24  3.000
 P1H  H12   C12  C11   108.58  3.000
 P1H  O11   C12  C11   110.32  3.000
 P1H  C13   C12  C11   112.76  3.000
 P1H  H13   C13  C14   111.70  3.000
 P1H  H13   C13  O12   111.37  3.000
 P1H  C14   C13  O12   108.93  3.000
 P1H  H13   C13  C12   111.03  3.000
 P1H  C14   C13  C12   101.09  3.000
 P1H  O12   C13  C12   112.30  3.000
 P1H  HO12  O12  C13   106.10  3.000
 P1H  H14   C14  C15   108.58  3.000
 P1H  H14   C14  O13   111.32  3.000
 P1H  C15   C14  O13   114.34  3.000
 P1H  H14   C14  C13   107.79  3.000
 P1H  O13   C14  C13   113.08  3.000
 P1H  C15   C14  C13   101.10  3.000
 P1H  HO13  O13  C14   108.38  3.000
 P1H  H15   C15  N6    106.38  3.000
 P1H  H15   C15  O11   111.62  3.000
 P1H  N6    C15  O11   110.66  3.000
 P1H  H15   C15  C14   109.75  3.000
 P1H  N6    C15  C14   113.68  3.000
 P1H  O11   C15  C14   104.87  3.000
 P1H  C15   O11  C12   110.29  3.000
 P1H  C16   N6   C21   118.14  3.000
 P1H  C16   N6   C15   121.02  3.000
 P1H  C21   N6   C15   120.79  3.000
 P1H  H21   C21  C20   122.20  3.000
 P1H  H21   C21  N6    115.77  3.000
 P1H  C20   C21  N6    121.94  3.000
 P1H  H20   C20  C19   119.80  3.000
 P1H  H20   C20  C21   119.64  3.000
 P1H  C19   C20  C21   120.49  3.000
 P1H  H19   C19  C22   110.20  3.000
 P1H  H19   C19  C17   111.64  3.000
 P1H  C22   C19  C17   111.28  3.000
 P1H  H19   C19  C20   108.58  3.000
 P1H  C22   C19  C20   105.66  3.000
 P1H  C17   C19  C20   109.27  3.000
 P1H  C16   C17  C18   117.41  3.000
 P1H  C18   C17  C19   122.73  3.000
 P1H  C16   C17  C19   119.61  3.000
 P1H  O14   C18  N7    121.45  3.000
 P1H  N7    C18  C17   116.39  3.000
 P1H  O14   C18  C17   122.15  3.000
 P1H  HN72  N7   HN71  116.46  3.000
 P1H  HN72  N7   C18   124.10  3.000
 P1H  HN71  N7   C18   119.44  3.000
 P1H  H161  C16  C17   120.63  3.000
 P1H  H161  C16  N6    116.45  3.000
 P1H  C17   C16  N6    122.86  3.000
 P1H  C25   C22  O15   120.29  3.000
 P1H  C25   C22  C19   118.65  3.000
 P1H  O15   C22  C19   120.95  3.000
 P1H  C26   C25  C24   117.90  3.000
 P1H  C26   C25  C22   122.90  3.000
 P1H  C24   C25  C22   119.19  3.000
 P1H  H24   C24  C23   120.18  3.000
 P1H  H24   C24  C25   121.43  3.000
 P1H  C23   C24  C25   118.39  3.000
 P1H  H231  C23  N8    116.47  3.000
 P1H  H231  C23  C24   119.91  3.000
 P1H  N8    C23  C24   123.62  3.000
 P1H  H261  C26  C27   118.32  3.000
 P1H  H261  C26  C25   121.97  3.000
 P1H  C27   C26  C25   119.71  3.000
 P1H  C29   C27  N8    117.25  3.000
 P1H  C29   C27  C26   120.98  3.000
 P1H  N8    C27  C26   121.74  3.000
 P1H  C27   N8   C23   118.64  3.000
 P1H  H292  C29  H291  107.09  3.000
 P1H  H292  C29  C28   109.44  3.000
 P1H  H291  C29  C28   109.26  3.000
 P1H  H292  C29  C27   109.87  3.000
 P1H  H291  C29  C27   109.16  3.000
 P1H  C28   C29  C27   111.89  3.000
 P1H  H282  C28  H281  106.50  3.000
 P1H  H282  C28  C30   109.89  3.000
 P1H  H281  C28  C30   109.94  3.000
 P1H  H282  C28  C29   109.03  3.000
 P1H  H281  C28  C29   109.24  3.000
 P1H  C30   C28  C29   112.08  3.000
 P1H  H303  C30  H302  107.69  3.000
 P1H  H303  C30  H301  107.68  3.000
 P1H  H302  C30  H301  107.56  3.000
 P1H  H303  C30  C28   111.32  3.000
 P1H  H302  C30  C28   111.30  3.000
 P1H  H301  C30  C28   111.10  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
 P1H  CONST_01  C9    N5   C10  N1    180.00   0.0  0
 P1H  CONST_02  C8    C7   C10  N1    180.00   0.0  0
 P1H  CONST_03  N2    C7   C10  N1      0.00   0.0  0
 P1H  CONST_04  C7    N2   C6   N1      0.00   0.0  0
 P1H  CONST_05  N2    C6   N1   C10     0.00   0.0  0
 P1H  CONST_06  N4    C9   N5   C10     0.00   0.0  0
 P1H  CONST_07  N4    C8   C7   C10     0.00   0.0  0
 P1H  CONST_08  C6    N2   C7   C10     0.00   0.0  0
 P1H  CONST_09  C6    N1   C10  N5    180.00   0.0  0
 P1H  CONST_10  C8    C7   C10  N5      0.00   0.0  0
 P1H  CONST_11  N2    C7   C10  N5    180.00   0.0  0
 P1H  CONST_12  C8    N4   C9   N5      0.00   0.0  0
 P1H  CONST_13  C7    C10  N5   C9      0.00   0.0  0
 P1H  CONST_14  C7    C8   N4   C9      0.00   0.0  0
 P1H  CONST_15  N2    C7   C8   N4    180.00   0.0  0
 P1H  CONST_16  C6    N2   C7   C8    180.00   0.0  0
 P1H  CONST_17  C6    N1   C10  C7      0.00   0.0  0
 P1H  CONST_18  N8    C23  C24  C25     0.00   0.0  0
 P1H  CONST_19  N8    C27  C26  C25     0.00   0.0  0
 P1H  CONST_20  C27   C26  C25  C24     0.00   0.0  0
 P1H  CONST_21  C27   N8   C23  C24     0.00   0.0  0
 P1H  CONST_22  C26   C25  C24  C23     0.00   0.0  0
 P1H  CONST_23  C26   C27  N8   C23     0.00   0.0  0
 P1H  CONST_24  N5    C10  N1   C5      0.00   0.0  0
 P1H  CONST_25  C7    C10  N1   C5    180.00   0.0  0
 P1H  CONST_26  N2    C6   N1   C5    180.00   0.0  0
 P1H  CONST_27  N3    C8   C7   C10   180.00   0.0  0
 P1H  CONST_28  N3    C8   N4   C9    180.00   0.0  0
 P1H  CONST_29  N2    C7   C8   N3      0.00   0.0  0
 P1H  CONST_30  C23   C24  C25  C22   180.00   0.0  0
 P1H  CONST_31  C27   C26  C25  C22   180.00   0.0  0
 P1H  CONST_32  C29   C27  C26  C25   180.00   0.0  0
 P1H  CONST_33  C29   C27  N8   C23   180.00   0.0  0
 P1H  CONST_34  H61   C6   N1   C5      0.00   0.0  0
 P1H  CONST_35  H9    C9   N5   C10   180.00   0.0  0
 P1H  CONST_36  H231  C23  C24  C25   180.00   0.0  0
 P1H  CONST_37  H261  C26  C25  C24   180.00   0.0  0
 P1H  CONST_38  H24   C24  C25  C26   180.00   0.0  0
 P1H  CONST_39  HN31  N3   C8   N4    180.00   0.0  0
 P1H  CONST_40  HN32  N3   C8   N4      0.00   0.0  0
 P1H  CONST_41  HN71  N7   C18  C17   180.00   0.0  0
 P1H  CONST_42  HN72  N7   C18  C17     0.00   0.0  0
 P1H  Var_01    C20   C21  N6   C15  -168.68  30.0  1
 P1H  Var_02    C17   C16  N6   C15   169.03  30.0  1
 P1H  Var_03    C19   C20  C21  N6      7.89  30.0  1
 P1H  Var_04    C19   C17  C16  N6     -8.59  30.0  1
 P1H  Var_05    C24   C25  C22  C19  -169.57  30.0  2
 P1H  Var_06    O14   C18  C17  C19   179.45  30.0  2
 P1H  Var_07    C28   C29  C27  C26   101.04  30.0  2
 P1H  Var_08    C12   C11  O10  P2    121.16  30.0  3
 P1H  Var_09    C2    C1   O3   P1    159.12  30.0  3
 P1H  Var_10    C30   C28  C29  C27   178.49  30.0  3
 P1H  Var_11    O3    P1   O7   P2   -115.85  30.0  3
 P1H  Var_12    O10   P2   O7   P1   -177.33  30.0  2
 P1H  Var_13    H301  C30  C28  C29   -59.46  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
 P1H  chir_03  C2   C1   O4   C3   negativ
 P1H  chir_04  C3   O5   C2   C4   positiv
 P1H  chir_05  C4   O6   C3   C5   positiv
 P1H  chir_06  C5   O4   N1   C4   negativ
 P1H  chir_07  C12  C11  C13  O11  positiv
 P1H  chir_08  C13  O12  C14  C12  negativ
 P1H  chir_09  C14  O13  C15  C13  negativ
 P1H  chir_10  C15  O11  N6   C14  negativ
 P1H  chir_11  C19  C20  C17  C22  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
 P1H  plan-1  C8    0.020
 P1H  plan-1  N3    0.020
 P1H  plan-1  HN31  0.020
 P1H  plan-1  HN32  0.020
 P1H  plan-2  C17   0.020
 P1H  plan-2  C18   0.020
 P1H  plan-2  N7    0.020
 P1H  plan-2  O14   0.020
 P1H  plan-2  HN71  0.020
 P1H  plan-2  HN72  0.020
 P1H  plan-3  C22   0.020
 P1H  plan-3  C25   0.020
 P1H  plan-3  C24   0.020
 P1H  plan-3  C23   0.020
 P1H  plan-3  C26   0.020
 P1H  plan-3  C27   0.020
 P1H  plan-3  N8    0.020
 P1H  plan-3  C29   0.020
 P1H  plan-3  H24   0.020
 P1H  plan-3  H231  0.020
 P1H  plan-3  H261  0.020
 P1H  plan-4  C5    0.020
 P1H  plan-4  N1    0.020
 P1H  plan-4  C10   0.020
 P1H  plan-4  N5    0.020
 P1H  plan-4  C9    0.020
 P1H  plan-4  N4    0.020
 P1H  plan-4  C8    0.020
 P1H  plan-4  N3    0.020
 P1H  plan-4  C7    0.020
 P1H  plan-4  N2    0.020
 P1H  plan-4  C6    0.020
 P1H  plan-4  H9    0.020
 P1H  plan-4  H61   0.020
 P1H  plan-5  C19   0.020
 P1H  plan-5  C22   0.020
 P1H  plan-5  O15   0.020
 P1H  plan-5  C25   0.020
 P1H  plan-6  C15   0.020
 P1H  plan-6  N6    0.020
 P1H  plan-6  C21   0.020
 P1H  plan-6  C16   0.020

