# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 15:40:07 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1
#
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
 38V  38V  "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid"  ligand  84  54  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_38V
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
 38V  C21  C  CH1   0   0.165  89.1374  44.4576   -9.1617
 38V  C26  C  CR6   0   0.470  90.9812  47.2530   -5.6529
 38V  N01  N  NH2   0  -0.826  91.9348  46.7992   -0.7542
 38V  C02  C  CR6   0   0.664  92.0979  46.0669   -1.8667
 38V  N03  N  NR16  0  -0.734  91.0665  45.2297   -2.1960
 38V  C04  C  CR56  0   0.635  91.2058  44.5339   -3.3522
 38V  C05  C  CR56  0  -0.113  92.3070  44.6483   -4.1541
 38V  N06  N  N     0  -0.435  92.1681  43.8272   -5.2448
 38V  C07  C  CR15  0   0.097  91.0216  43.2464   -5.0929
 38V  N08  N  NR5   0  -0.535  90.3698  43.6434   -3.9429
 38V  C09  C  CR15  0   0.192  89.1685  43.0424   -3.4137
 38V  O10  O  O     0  -0.481  89.3842  41.6655   -3.3116
 38V  C11  C  CR15  0  -0.007  88.1910  40.9394   -3.6006
 38V  C12  C  CH2   0  -0.202  88.4237  39.9281   -4.7003
 38V  O13  O  O2    0  -0.606  88.6520  40.5790   -5.9592
 38V  P14  P  P     0   1.484  88.2214  39.8734   -7.3250
 38V  O15  O  OH1   0  -0.735  86.6302  39.9151   -7.2082
 38V  O16  O  O     0  -0.671  88.8060  38.5594   -7.6331
 38V  O17  O  O2    0  -0.585  88.6450  40.9582   -8.4195
 38V  C18  C  CH1   0  -0.043  88.4779  42.3585   -8.3505
 38V  C19  C  CH1   0  -0.044  89.7232  43.0729   -8.8860
 38V  O20  O  OH1   0  -0.649  90.1359  42.5530  -10.1145
 38V  N22  N  NR5   0  -0.530  89.2250  45.3031   -7.9756
 38V  C23  C  CR15  0   0.090  88.2810  45.4704   -7.0110
 38V  N24  N  N     0  -0.509  88.7020  46.1570   -5.9857
 38V  C25  C  CR56  0   0.047  89.9982  46.4817   -6.2992
 38V  N28  N  N     0  -0.466  92.1598  47.3979   -6.2666
 38V  C29  C  CR16  0   0.038  92.3625  46.8042   -7.4380
 38V  N30  N  N     0  -0.455  91.5191  46.0704   -8.1451
 38V  C31  C  CR56  0   0.487  90.3448  45.9537   -7.5334
 38V  O32  O  O2    0  -0.488  87.7945  44.2590   -9.4966
 38V  C33  C  CH1   0   0.021  87.4018  42.9018   -9.2924
 38V  C34  C  CH2   0  -0.205  85.9658  42.8494   -8.8280
 38V  O35  O  O2    0  -0.597  85.8327  43.5697   -7.6038
 38V  P36  P  P     0   1.479  84.5515  43.5407   -6.6455
 38V  O37  O  O     0  -0.719  84.2134  42.1554   -6.1934
 38V  O38  O  OH1   0  -0.756  84.9284  44.5876   -5.5321
 38V  C39  C  CH2   0  -1.050  83.2181  44.3505   -7.5606
 38V  P40  P  P     0   1.390  81.5402  44.1322   -6.9361
 38V  O41  O  O     0  -0.653  80.5032  44.9351   -7.6087
 38V  O42  O  OH1   0  -0.737  81.7414  44.3536   -5.3695
 38V  O43  O  O2    0  -0.705  81.2962  42.5423   -7.1465
 38V  P44  P  P     0   1.448  80.9241  41.3060   -6.1472
 38V  O45  O  OH1   0  -0.735  79.7695  41.8674   -5.2020
 38V  O46  O  OH1   0  -0.771  82.1145  41.2199   -5.1305
 38V  O47  O  O     0  -0.678  80.5911  40.1227   -6.9564
 38V  C48  C  CR15  0  -0.058  87.1012  41.9896   -3.8785
 38V  O49  O  OH1   0  -0.660  86.4102  42.3501   -2.7133
 38V  C50  C  CR15  0  -0.038  87.9344  43.1892   -4.3122
 38V  O51  O  OH1   0  -0.687  87.2485  44.4020   -4.1652
 38V  C52  C  CR6   0   0.421  93.3939  45.5144   -3.7517
 38V  O53  O  O     0  -0.482  94.4374  45.6364   -4.3799
 38V  N54  N  N     0  -0.533  93.1831  46.2003   -2.5777
 38V  H1   H  HCH1  0   0.298  89.6686  44.9684   -9.9683
 38V  H2   H  HNH2  0   0.409  92.7336  47.3091   -0.4175
 38V  H3   H  HNH2  0   0.412  91.2207  46.5832   -0.0787
 38V  H5   H  HCR5  0   0.296  90.5954  42.5069   -5.7526
 38V  H6   H  HCR5  0   0.268  88.9701  43.4981   -2.4373
 38V  H7   H  HCR5  0   0.275  87.9124  40.3522   -2.7182
 38V  H8   H  HCH2  0   0.256  87.5441  39.2811   -4.7443
 38V  H9   H  HCH2  0   0.274  89.2883  39.3056   -4.4635
 38V  H10  H  HOH1  0   0.502  86.1697  39.2612   -7.7530
 38V  H11  H  HCH1  0   0.288  88.2856  42.6839   -7.3261
 38V  H12  H  HCH1  0   0.282  90.5382  43.1067   -8.1552
 38V  H13  H  HOH1  0   0.464  90.4662  41.6573   -9.9847
 38V  H14  H  HCR5  0   0.328  87.2864  45.0752   -7.1148
 38V  H15  H  HNH2  0   0.404  91.5308  48.3408   -4.0260
 38V  H16  H  HNH2  0   0.410  89.9241  47.7183   -3.9666
 38V  H17  H  HCR6  0   0.252  93.3464  46.9505   -7.8705
 38V  H18  H  HCH1  0   0.275  87.4371  42.3512  -10.2402
 38V  H19  H  HCH2  0   0.274  85.3259  43.3020   -9.5899
 38V  H20  H  HCH2  0   0.264  85.6639  41.8079   -8.7115
 38V  H21  H  HOH1  0   0.508  85.7509  44.4443   -4.9859
 38V  H22  H  HCH2  0   0.351  83.2165  43.9717   -8.5874
 38V  H23  H  HCH2  0   0.350  83.4244  45.4217   -7.6266
 38V  H24  H  HOH1  0   0.504  80.9364  44.5456   -4.8659
 38V  H25  H  HOH1  0   0.500  78.8750  41.7141   -5.5368
 38V  H26  H  HOH1  0   0.499  82.9987  41.5509   -5.4888
 38V  H27  H  HCR5  0   0.267  86.4172  41.6609   -4.6685
 38V  H28  H  HOH1  0   0.461  85.8388  41.6187   -2.4574
 38V  H29  H  HCR5  0   0.274  88.2393  43.0355   -5.3516
 38V  H30  H  HOH1  0   0.482  87.7790  45.1202   -4.5685
 38V  N27  N  NH2   0  -0.819  90.7740  47.8616   -4.4836
 38V  H4   H  HNR6  0   0.441  90.2398  45.1679   -1.6180

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
 38V  O20  C19  single    1.396  0.020  1.396
 38V  O47  P44  double    1.472  0.020  1.472
 38V  O32  C21  single    1.398  0.020  1.398
 38V  O32  C33  single    1.428  0.020  1.428
 38V  N30  C29  aromatic  1.323  0.020  1.323
 38V  N30  C31  aromatic  1.329  0.020  1.329
 38V  C21  C19  single    1.529  0.020  1.529
 38V  C21  N22  single    1.459  0.020  1.459
 38V  C33  C34  single    1.510  0.020  1.510
 38V  C33  C18  single    1.530  0.020  1.530
 38V  C29  N28  aromatic  1.329  0.020  1.329
 38V  C19  C18  single    1.532  0.020  1.532
 38V  O17  C18  single    1.412  0.020  1.412
 38V  O17  P14  single    1.598  0.020  1.598
 38V  C34  O35  single    1.427  0.020  1.427
 38V  O43  P44  single    1.633  0.020  1.633
 38V  O43  P40  single    1.622  0.020  1.622
 38V  P44  O45  single    1.594  0.020  1.594
 38V  P44  O46  single    1.568  0.020  1.568
 38V  C31  N22  aromatic  1.368  0.020  1.368
 38V  C31  C25  aromatic  1.386  0.020  1.386
 38V  N22  C23  aromatic  1.360  0.020  1.360
 38V  N28  C26  aromatic  1.337  0.020  1.337
 38V  O16  P14  double    1.471  0.020  1.471
 38V  O15  P14  single    1.596  0.020  1.596
 38V  P14  O13  single    1.597  0.020  1.597
 38V  C39  P40  single    1.804  0.020  1.804
 38V  C39  P36  single    1.809  0.020  1.809
 38V  O41  P40  double    1.474  0.020  1.474
 38V  P40  O42  single    1.595  0.020  1.595
 38V  O35  P36  single    1.600  0.020  1.600
 38V  C25  C26  aromatic  1.407  0.020  1.407
 38V  C25  N24  aromatic  1.372  0.020  1.372
 38V  C23  N24  aromatic  1.304  0.020  1.304
 38V  C26  N27  single    1.334  0.020  1.334
 38V  P36  O37  double    1.496  0.020  1.496
 38V  P36  O38  single    1.574  0.020  1.574
 38V  O53  C52  double    1.224  0.020  1.224
 38V  N06  C07  aromatic  1.294  0.020  1.294
 38V  N06  C05  aromatic  1.372  0.020  1.372
 38V  O13  C12  single    1.435  0.020  1.435
 38V  C07  N08  aromatic  1.380  0.020  1.380
 38V  C05  C52  single    1.447  0.020  1.447
 38V  C05  C04  aromatic  1.367  0.020  1.367
 38V  C52  N54  single    1.376  0.020  1.376
 38V  C12  C11  single    1.512  0.020  1.512
 38V  N08  C04  aromatic  1.357  0.020  1.357
 38V  N08  C09  single    1.444  0.020  1.444
 38V  N54  C02  double    1.304  0.020  1.304
 38V  C04  N03  single    1.357  0.020  1.357
 38V  C50  O51  single    1.401  0.020  1.401
 38V  C50  C48  single    1.524  0.020  1.524
 38V  C50  C09  single    1.534  0.020  1.534
 38V  C48  C11  single    1.539  0.020  1.539
 38V  C48  O49  single    1.402  0.020  1.402
 38V  C11  O10  single    1.426  0.020  1.426
 38V  C09  O10  single    1.397  0.020  1.397
 38V  C02  N03  single    1.369  0.020  1.369
 38V  C02  N01  single    1.342  0.020  1.342
 38V  C21  H1   single    0.970  0.020  1.090
 38V  N01  H2   single    0.890  0.020  1.040
 38V  N01  H3   single    0.890  0.020  1.040
 38V  N03  H4   single    0.860  0.020  1.020
 38V  C07  H5   single    0.930  0.020  1.080
 38V  C09  H6   single    0.970  0.020  1.090
 38V  C11  H7   single    0.970  0.020  1.090
 38V  C12  H8   single    0.970  0.020  1.090
 38V  C12  H9   single    0.970  0.020  1.090
 38V  O15  H10  single    0.850  0.020  0.980
 38V  C18  H11  single    0.970  0.020  1.090
 38V  C19  H12  single    0.970  0.020  1.090
 38V  O20  H13  single    0.850  0.020  0.980
 38V  C23  H14  single    0.930  0.020  1.080
 38V  N27  H15  single    0.860  0.020  1.020
 38V  N27  H16  single    0.860  0.020  1.020
 38V  C29  H17  single    0.930  0.020  1.080
 38V  C33  H18  single    0.970  0.020  1.090
 38V  C34  H19  single    0.970  0.020  1.090
 38V  C34  H20  single    0.970  0.020  1.090
 38V  O38  H21  single    0.850  0.020  0.980
 38V  C39  H22  single    0.970  0.020  1.090
 38V  C39  H23  single    0.970  0.020  1.090
 38V  O42  H24  single    0.850  0.020  0.980
 38V  O45  H25  single    0.850  0.020  0.980
 38V  O46  H26  single    0.850  0.020  0.980
 38V  C48  H27  single    0.970  0.020  1.090
 38V  O49  H28  single    0.850  0.020  0.980
 38V  C50  H29  single    0.970  0.020  1.090
 38V  O51  H30  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
 38V  H1   C21  O32  110.89  3.000
 38V  H1   C21  N22  107.46  3.000
 38V  O32  C21  N22  109.55  3.000
 38V  H1   C21  C19  111.74  3.000
 38V  N22  C21  C19  110.81  3.000
 38V  O32  C21  C19  106.41  3.000
 38V  N28  C26  N27  119.33  3.000
 38V  N27  C26  C25  122.97  3.000
 38V  N28  C26  C25  117.69  3.000
 38V  H3   N01  H2   116.60  3.000
 38V  H3   N01  C02  121.71  3.000
 38V  H2   N01  C02  117.24  3.000
 38V  N54  C02  N03  123.95  3.000
 38V  N03  C02  N01  116.21  3.000
 38V  N54  C02  N01  119.82  3.000
 38V  H4   N03  C04  122.69  3.000
 38V  H4   N03  C02  121.08  3.000
 38V  C04  N03  C02  116.20  3.000
 38V  N08  C04  C05  107.21  3.000
 38V  N08  C04  N03  130.12  3.000
 38V  C05  C04  N03  122.67  3.000
 38V  C52  C05  N06  130.94  3.000
 38V  C52  C05  C04  119.47  3.000
 38V  N06  C05  C04  109.55  3.000
 38V  C07  N06  C05  105.36  3.000
 38V  H5   C07  N08  121.34  3.000
 38V  H5   C07  N06  125.87  3.000
 38V  N08  C07  N06  112.77  3.000
 38V  C09  N08  C07  125.35  3.000
 38V  C09  N08  C04  128.78  3.000
 38V  C07  N08  C04  105.10  3.000
 38V  H6   C09  C50  109.67  3.000
 38V  H6   C09  O10  111.88  3.000
 38V  C50  C09  O10  105.15  3.000
 38V  H6   C09  N08  107.71  3.000
 38V  O10  C09  N08  107.97  3.000
 38V  C50  C09  N08  114.51  3.000
 38V  C11  O10  C09  110.96  3.000
 38V  H7   C11  C48  109.33  3.000
 38V  H7   C11  C12  105.45  3.000
 38V  C48  C11  C12  115.73  3.000
 38V  H7   C11  O10  108.80  3.000
 38V  C48  C11  O10  106.35  3.000
 38V  C12  C11  O10  111.05  3.000
 38V  H9   C12  H8   107.98  3.000
 38V  H9   C12  O13  108.85  3.000
 38V  H8   C12  O13  111.17  3.000
 38V  H9   C12  C11  110.21  3.000
 38V  H8   C12  C11  107.54  3.000
 38V  O13  C12  C11  111.04  3.000
 38V  P14  O13  C12  120.46  3.000
 38V  O17  P14  O16  110.96  3.000
 38V  O16  P14  O15  115.78  3.000
 38V  O17  P14  O15  107.26  3.000
 38V  O15  P14  O13  101.23  3.000
 38V  O16  P14  O13  117.83  3.000
 38V  O17  P14  O13  102.38  3.000
 38V  H10  O15  P14  114.55  3.000
 38V  C18  O17  P14  127.47  3.000
 38V  H11  C18  C33  110.36  3.000
 38V  H11  C18  C19  109.40  3.000
 38V  C33  C18  C19  101.01  3.000
 38V  H11  C18  O17  111.24  3.000
 38V  C19  C18  O17  110.43  3.000
 38V  C33  C18  O17  113.91  3.000
 38V  H12  C19  O20  112.24  3.000
 38V  H12  C19  C18  112.70  3.000
 38V  O20  C19  C18  111.97  3.000
 38V  H12  C19  C21  112.18  3.000
 38V  C18  C19  C21  100.02  3.000
 38V  O20  C19  C21  106.97  3.000
 38V  H13  O20  C19  109.21  3.000
 38V  C31  N22  C23  106.28  3.000
 38V  C23  N22  C21  127.31  3.000
 38V  C31  N22  C21  125.96  3.000
 38V  H14  C23  N24  124.62  3.000
 38V  H14  C23  N22  121.90  3.000
 38V  N24  C23  N22  113.48  3.000
 38V  C25  N24  C23  104.47  3.000
 38V  C31  C25  N24  110.45  3.000
 38V  N24  C25  C26  133.21  3.000
 38V  C31  C25  C26  116.30  3.000
 38V  C29  N28  C26  119.39  3.000
 38V  H17  C29  N30  116.10  3.000
 38V  H17  C29  N28  115.45  3.000
 38V  N30  C29  N28  128.45  3.000
 38V  C31  N30  C29  111.47  3.000
 38V  N30  C31  C25  126.66  3.000
 38V  C25  C31  N22  105.32  3.000
 38V  N30  C31  N22  128.02  3.000
 38V  C33  O32  C21  111.41  3.000
 38V  H18  C33  C34  106.20  3.000
 38V  H18  C33  O32  110.17  3.000
 38V  C34  C33  O32  109.79  3.000
 38V  H18  C33  C18  109.34  3.000
 38V  C34  C33  C18  117.86  3.000
 38V  O32  C33  C18  103.43  3.000
 38V  H20  C34  H19  107.93  3.000
 38V  H20  C34  O35  111.39  3.000
 38V  H19  C34  O35  109.54  3.000
 38V  H20  C34  C33  109.22  3.000
 38V  H19  C34  C33  109.14  3.000
 38V  O35  C34  C33  109.58  3.000
 38V  P36  O35  C34  125.41  3.000
 38V  C39  P36  O38  103.68  3.000
 38V  O38  P36  O37  117.14  3.000
 38V  C39  P36  O37  113.63  3.000
 38V  O38  P36  O35  102.70  3.000
 38V  O37  P36  O35  112.25  3.000
 38V  C39  P36  O35  106.21  3.000
 38V  H21  O38  P36  119.28  3.000
 38V  H23  C39  H22  106.43  3.000
 38V  H23  C39  P40  108.37  3.000
 38V  H22  C39  P40  106.35  3.000
 38V  H23  C39  P36  109.28  3.000
 38V  H22  C39  P36  108.71  3.000
 38V  P40  C39  P36  117.16  3.000
 38V  O43  P40  O42  106.40  3.000
 38V  O42  P40  O41  117.48  3.000
 38V  O43  P40  O41  111.65  3.000
 38V  O42  P40  C39  101.88  3.000
 38V  O41  P40  C39  115.51  3.000
 38V  O43  P40  C39  102.33  3.000
 38V  H24  O42  P40  115.67  3.000
 38V  P44  O43  P40  134.19  3.000
 38V  O47  P44  O46  118.96  3.000
 38V  O46  P44  O45  100.65  3.000
 38V  O47  P44  O45  116.44  3.000
 38V  O46  P44  O43  105.39  3.000
 38V  O45  P44  O43  105.15  3.000
 38V  O47  P44  O43  108.90  3.000
 38V  H25  O45  P44  114.12  3.000
 38V  H26  O46  P44  114.63  3.000
 38V  H27  C48  C50  111.87  3.000
 38V  H27  C48  O49  111.64  3.000
 38V  C50  C48  O49  107.68  3.000
 38V  H27  C48  C11  111.57  3.000
 38V  O49  C48  C11  111.99  3.000
 38V  C50  C48  C11  101.62  3.000
 38V  H28  O49  C48  108.55  3.000
 38V  H29  C50  O51  110.96  3.000
 38V  H29  C50  C48  108.19  3.000
 38V  O51  C50  C48  112.58  3.000
 38V  H29  C50  C09  108.60  3.000
 38V  C48  C50  C09  101.41  3.000
 38V  O51  C50  C09  114.54  3.000
 38V  H30  O51  C50  109.04  3.000
 38V  N54  C52  O53  121.25  3.000
 38V  N54  C52  C05  114.88  3.000
 38V  O53  C52  C05  123.87  3.000
 38V  C52  N54  C02  122.79  3.000
 38V  H16  N27  H15  118.04  3.000
 38V  H16  N27  C26  121.13  3.000
 38V  H15  N27  C26  119.94  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
 38V  CONST_01  N30  C29  N28  C26     0.00   0.0  0
 38V  CONST_02  N30  C31  C25  C26     0.00   0.0  0
 38V  CONST_03  N22  C31  C25  C26   180.00   0.0  0
 38V  CONST_04  C23  N24  C25  C26   180.00   0.0  0
 38V  CONST_05  C07  N06  C05  C04     0.00   0.0  0
 38V  CONST_06  N06  C07  N08  C04     0.00   0.0  0
 38V  CONST_07  N08  C07  N06  C05     0.00   0.0  0
 38V  CONST_08  C07  N08  C04  C05     0.00   0.0  0
 38V  CONST_09  N08  C04  C05  N06     0.00   0.0  0
 38V  CONST_10  C29  N30  C31  N22   180.00   0.0  0
 38V  CONST_11  N24  C25  C31  N22     0.00   0.0  0
 38V  CONST_12  C25  N24  C23  N22     0.00   0.0  0
 38V  CONST_13  N30  C31  N22  C23   180.00   0.0  0
 38V  CONST_14  C25  C31  N22  C23     0.00   0.0  0
 38V  CONST_15  C31  C25  N24  C23     0.00   0.0  0
 38V  CONST_16  N30  C31  C25  N24   180.00   0.0  0
 38V  CONST_17  N28  C26  C25  N24   180.00   0.0  0
 38V  CONST_18  C31  N22  C23  N24     0.00   0.0  0
 38V  CONST_19  C29  N30  C31  C25     0.00   0.0  0
 38V  CONST_20  C29  N28  C26  C25     0.00   0.0  0
 38V  CONST_21  C31  N30  C29  N28     0.00   0.0  0
 38V  CONST_22  C31  C25  C26  N28     0.00   0.0  0
 38V  CONST_23  N30  C31  N22  C21     0.00   0.0  0
 38V  CONST_24  C25  C31  N22  C21   180.00   0.0  0
 38V  CONST_25  N24  C23  N22  C21   180.00   0.0  0
 38V  CONST_26  C09  N08  C04  N03     0.00   0.0  0
 38V  CONST_27  C09  N08  C04  C05   180.00   0.0  0
 38V  CONST_28  C09  N08  C07  N06   180.00   0.0  0
 38V  CONST_29  C52  N54  C02  N03     0.00   0.0  0
 38V  CONST_30  N54  C02  N03  C04     0.00   0.0  0
 38V  CONST_31  N27  C26  C25  N24     0.00   0.0  0
 38V  CONST_32  C29  N28  C26  N27   180.00   0.0  0
 38V  CONST_33  C31  C25  C26  N27   180.00   0.0  0
 38V  CONST_34  C52  N54  C02  N01   180.00   0.0  0
 38V  CONST_35  C04  N03  C02  N01   180.00   0.0  0
 38V  CONST_36  H14  C23  N22  C21     0.00   0.0  0
 38V  CONST_37  H17  C29  N28  C26   180.00   0.0  0
 38V  CONST_38  H5   C07  N08  C04   180.00   0.0  0
 38V  CONST_39  H5   C07  N06  C05   180.00   0.0  0
 38V  CONST_40  H5   C07  N08  C09     0.00   0.0  0
 38V  CONST_41  H14  C23  N24  C25   180.00   0.0  0
 38V  CONST_42  H17  C29  N30  C31   180.00   0.0  0
 38V  CONST_43  H14  C23  N22  C31   180.00   0.0  0
 38V  CONST_44  H4   N03  C02  N54   180.00   0.0  0
 38V  CONST_45  H15  N27  C26  C25   180.00   0.0  0
 38V  CONST_46  H16  N27  C26  C25     0.00   0.0  0
 38V  CONST_47  H15  N27  C26  N28     0.00   0.0  0
 38V  CONST_48  H16  N27  C26  N28   180.00   0.0  0
 38V  CONST_49  H4   N03  C02  N01     0.00   0.0  0
 38V  CONST_50  H2   N01  C02  N03   180.00   0.0  0
 38V  CONST_52  H2   N01  C02  N54     0.00   0.0  0
 38V  CONST_53  H3   N01  C02  N54   180.00   0.0  0
 38V  Var_01    O53  C52  N54  C02  -178.19  30.0  1
 38V  Var_02    O53  C52  C05  C04   177.01  30.0  1
 38V  Var_03    O53  C52  C05  N06    -0.68  30.0  1
 38V  Var_04    P14  O13  C12  C11  -149.66  30.0  1
 38V  Var_05    C18  O17  P14  O13   -41.72  30.0  2
 38V  Var_06    C18  O17  P14  O15    64.36  30.0  2
 38V  Var_07    C18  O17  P14  O16  -168.29  30.0  2
 38V  Var_08    P36  O35  C34  C33  -168.31  30.0  3
 38V  Var_09    O17  P14  O13  C12   179.20  30.0  3
 38V  Var_10    O16  P14  O13  C12   -58.80  30.0  3
 38V  Var_11    O15  P14  O13  C12    68.52  30.0  3
 38V  Var_12    C39  P36  O35  C34   -67.37  30.0  3
 38V  Var_13    O37  P36  O35  C34    57.39  30.0  3
 38V  Var_14    O38  P36  O35  C34  -175.92  30.0  3
 38V  Var_15    P40  C39  P36  O35   165.45  30.0  1
 38V  Var_16    O43  P40  C39  P36   -65.54  30.0  3
 38V  Var_17    O41  P40  C39  P36   172.94  30.0  3
 38V  Var_18    O42  P40  C39  P36    44.42  30.0  3
 38V  Var_19    P40  C39  P36  O37    41.55  30.0  1
 38V  Var_20    P40  C39  P36  O38   -86.71  30.0  1
 38V  Var_21    P44  O43  P40  C39   121.57  30.0  2
 38V  Var_22    O47  P44  O43  P40   169.78  30.0  3
 38V  Var_23    O45  P44  O43  P40    44.31  30.0  3
 38V  Var_24    O46  P44  O43  P40   -61.54  30.0  3
 38V  Var_25    P44  O43  P40  O41  -114.30  30.0  2
 38V  Var_26    P44  O43  P40  O42    15.07  30.0  2
 38V  Var_27    H8   C12  O13  P14   -29.97  30.0  3
 38V  Var_28    H9   C12  O13  P14    88.84  30.0  3
 38V  Var_29    H22  C39  P36  O35    44.92  30.0  1
 38V  Var_30    H23  C39  P36  O35   -70.85  30.0  1
 38V  Var_31    H19  C34  O35  P36    71.98  30.0  2
 38V  Var_32    H20  C34  O35  P36   -47.35  30.0  2
 38V  Var_33    H22  C39  P36  O37   -78.98  30.0  1
 38V  Var_34    H23  C39  P36  O37   165.25  30.0  1
 38V  Var_35    H22  C39  P36  O38   152.77  30.0  1
 38V  Var_36    H23  C39  P36  O38    37.00  30.0  1
 38V  Var_37    H22  C39  P40  O41   -65.30  30.0  2
 38V  Var_38    H23  C39  P40  O41    48.78  30.0  2
 38V  Var_39    H22  C39  P40  O42   166.18  30.0  2
 38V  Var_40    H23  C39  P40  O42   -79.74  30.0  2
 38V  Var_41    H22  C39  P40  O43    56.22  30.0  2
 38V  Var_42    H23  C39  P40  O43   170.30  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
 38V  chir_01  C21  O32  C19  N22  positiv
 38V  chir_02  C09  N08  C50  O10  negativ
 38V  chir_03  C11  O10  C48  C12  negativ
 38V  chir_05  C18  C33  C19  O17  positiv
 38V  chir_06  C19  O20  C18  C21  positiv
 38V  chir_07  C33  O32  C34  C18  positiv
 38V  chir_10  C48  C50  C11  O49  negativ
 38V  chir_11  C50  O51  C09  C48  negativ
 38V  chir_12  P14  O16  O15  O13  both
 38V  chir_13  P36  O37  O35  C39  both
 38V  chir_14  P40  O41  O43  C39  both

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
 38V  plan-1  C26  0.020
 38V  plan-1  H15  0.020
 38V  plan-1  H16  0.020
 38V  plan-1  N27  0.020
 38V  plan-2  C21  0.020
 38V  plan-2  C26  0.020
 38V  plan-2  N22  0.020
 38V  plan-2  C23  0.020
 38V  plan-2  N24  0.020
 38V  plan-2  C25  0.020
 38V  plan-2  N28  0.020
 38V  plan-2  C29  0.020
 38V  plan-2  N30  0.020
 38V  plan-2  C31  0.020
 38V  plan-2  H14  0.020
 38V  plan-2  H17  0.020
 38V  plan-2  N27  0.020
 38V  plan-3  C05  0.020
 38V  plan-3  C52  0.020
 38V  plan-3  O53  0.020
 38V  plan-3  N54  0.020
 38V  plan-4  N01  0.020
 38V  plan-4  C02  0.020
 38V  plan-4  N03  0.020
 38V  plan-4  C04  0.020
 38V  plan-4  C05  0.020
 38V  plan-4  N06  0.020
 38V  plan-4  C07  0.020
 38V  plan-4  N08  0.020
 38V  plan-4  C09  0.020
 38V  plan-4  C52  0.020
 38V  plan-4  N54  0.020
 38V  plan-4  H2   0.020
 38V  plan-4  H3   0.020
 38V  plan-4  H5   0.020
 38V  plan-4  H4   0.020

