# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 22:27:47 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[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
 K38  K38  (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol  ligand  68  41  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K38
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
 K38  N1   N  N     0  -0.474  -6.3556   2.3720   2.4474
 K38  C2   C  CR16  0   0.047  -6.2964   1.0594   2.6545
 K38  C4   C  CR56  0   0.493  -5.1256   0.6646   0.8404
 K38  C5   C  CR56  0  -0.012  -5.1020   2.0053   0.4917
 K38  C6   C  CR6   0   0.460  -5.7637   2.8888   1.3644
 K38  C1'  C  CH1   0   0.208   3.6144  -0.3093   1.1674
 K38  C2'  C  CH1   0  -0.004   2.1403  -0.1416   1.5197
 K38  C3'  C  CH1   0  -0.061   1.8546  -1.5118   2.1412
 K38  C4'  C  CH1   0  -0.013   2.7108  -2.4343   1.2571
 K38  C5'  C  CH2   0  -0.184   1.9005  -3.1263   0.1850
 K38  C8   C  CR15  0   0.114  -4.0152   1.0016  -1.0133
 K38  CAF  C  CH1   0   0.213  -4.1288  -1.3817  -0.2051
 K38  CAG  C  CH1   0  -0.053  -4.6297  -2.0697  -1.4747
 K38  CAH  C  CH1   0  -0.023  -3.6490  -3.2397  -1.5800
 K38  CAI  C  CH1   0  -0.019  -2.3531  -2.5784  -1.1327
 K38  CAJ  C  CH2   0  -0.285  -1.5749  -1.9618  -2.2819
 K38  CAL  C  CH2   0  -0.443   0.4816  -0.8162  -2.8276
 K38  CAM  C  CSP   0   0.082   1.6771  -0.2272  -2.2401
 K38  CAN  C  CSP   0   0.106   2.6325   0.2637  -1.6976
 K38  CAO  C  CR5   0   0.274   3.7468   0.8838  -1.0872
 K38  CAQ  C  CR56  0   0.496   5.2375   1.4154   0.4299
 K38  CAS  C  CR16  0   0.048   6.9609   2.3770   1.3925
 K38  CAU  C  CR6   0   0.450   6.5246   3.0069  -0.7759
 K38  CAV  C  CR56  0  -0.012   5.4365   2.1121  -0.7505
 K38  N3   N  N     0  -0.457  -5.7102   0.1361   1.9122
 K38  N6   N  NH2   0  -0.816  -5.8277   4.2034   1.1502
 K38  N7   N  N     0  -0.447  -4.3992   2.1939  -0.6713
 K38  N9   N  NR5   0  -0.540  -4.4258   0.0261  -0.1440
 K38  NAK  N  NH1   0  -0.592  -0.4153  -1.2602  -1.7792
 K38  NAP  N  NR5   0  -0.587   4.1442   0.6264   0.2098
 K38  NAR  N  N     0  -0.462   5.9722   1.5105   1.5337
 K38  NAT  N  N     0  -0.471   7.2714   3.1121   0.3284
 K38  NAW  N  N     0  -0.442   4.5019   1.7696  -1.6821
 K38  NAX  N  NH2   0  -0.813   6.8237   3.7461  -1.8430
 K38  O2'  O  OH1   0  -0.654   1.9726   0.9660   2.3437
 K38  O3'  O  OH1   0  -0.667   2.2894  -1.4791   3.4753
 K38  O4'  O  O2    0  -0.492   3.7249  -1.6104   0.6689
 K38  O5'  O  OH1   0  -0.671   2.7700  -3.8998  -0.6082
 K38  OBH  O  O2    0  -0.494  -2.7408  -1.5686  -0.1899
 K38  OBI  O  OH1   0  -0.669  -3.9777  -4.2529  -0.6655
 K38  OBJ  O  OH1   0  -0.653  -5.9697  -2.4271  -1.3210
 K38  H1   H  HCR6  0   0.253  -6.7947   0.7060   3.5507
 K38  H2   H  HCH1  0   0.258   4.2195  -0.1666   2.0710
 K38  H3   H  HCH1  0   0.246   1.5485  -0.0628   0.5997
 K38  H4   H  HCH1  0   0.245   0.7907  -1.7758   2.0762
 K38  H5   H  HCH1  0   0.246   3.1997  -3.1962   1.8763
 K38  H6   H  HCH2  0   0.197   1.1569  -3.7503   0.7001
 K38  H7   H  HCH2  0   0.231   1.3417  -2.3953  -0.4107
 K38  H8   H  HCR5  0   0.290  -3.4251   0.7729  -1.8884
 K38  H9   H  HCH1  0   0.263  -4.6015  -1.8271   0.6766
 K38  H10  H  HCH1  0   0.249  -4.4847  -1.4059  -2.3369
 K38  H11  H  HCH1  0   0.253  -3.5771  -3.6243  -2.6058
 K38  H12  H  HCH1  0   0.259  -1.7030  -3.2911  -0.6175
 K38  H13  H  HCH2  0   0.253  -1.2365  -2.7784  -2.9251
 K38  H14  H  HCH2  0   0.208  -2.2304  -1.3304  -2.9051
 K38  H15  H  HCH2  0   0.254   0.0331  -0.0942  -3.5262
 K38  H16  H  HCH2  0   0.274   0.7752  -1.6804  -3.4305
 K38  H17  H  HCR6  0   0.255   7.6058   2.5093   2.2543
 K38  H18  H  HNH2  0   0.411  -5.3449   4.6269   0.3775
 K38  H19  H  HNH2  0   0.404  -6.2507   4.8066   1.8346
 K38  H20  H  HNH1  0   0.357  -0.7049  -0.4655  -1.2231
 K38  H22  H  HNH2  0   0.406   7.6475   4.3228  -1.8427
 K38  H23  H  HNH2  0   0.414   6.3203   3.6385  -2.7061
 K38  H24  H  HOH1  0   0.464   1.0346   1.1720   2.4001
 K38  H25  H  HOH1  0   0.456   2.1690  -2.3556   3.8534
 K38  H26  H  HOH1  0   0.454   2.2570  -4.2881  -1.3219
 K38  H27  H  HOH1  0   0.450  -4.9220  -4.4321  -0.7444
 K38  H28  H  HOH1  0   0.470  -6.3455  -2.6088  -2.1884

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
 K38  N6   C6   single    1.334  0.020  1.334
 K38  C6   C5   aromatic  1.407  0.020  1.407
 K38  C6   N1   aromatic  1.338  0.020  1.338
 K38  N7   C5   aromatic  1.372  0.020  1.372
 K38  N7   C8   aromatic  1.299  0.020  1.299
 K38  C5   C4   aromatic  1.386  0.020  1.386
 K38  N1   C2   aromatic  1.330  0.020  1.330
 K38  C8   N9   aromatic  1.370  0.020  1.370
 K38  CAG  OBJ  single    1.395  0.020  1.395
 K38  CAG  CAH  single    1.530  0.020  1.530
 K38  CAG  CAF  single    1.528  0.020  1.528
 K38  OBI  CAH  single    1.404  0.020  1.404
 K38  C4   N9   aromatic  1.366  0.020  1.366
 K38  C4   N3   aromatic  1.330  0.020  1.330
 K38  N9   CAF  single    1.440  0.020  1.440
 K38  C2   N3   aromatic  1.322  0.020  1.322
 K38  CAH  CAI  single    1.522  0.020  1.522
 K38  CAF  OBH  single    1.401  0.020  1.401
 K38  OBH  CAI  single    1.435  0.020  1.435
 K38  CAI  CAJ  single    1.519  0.020  1.519
 K38  CAJ  NAK  single    1.446  0.020  1.446
 K38  NAX  CAU  single    1.332  0.020  1.332
 K38  CAU  NAT  aromatic  1.337  0.020  1.337
 K38  CAU  CAV  aromatic  1.409  0.020  1.409
 K38  NAT  CAS  aromatic  1.330  0.020  1.330
 K38  NAK  CAL  single    1.449  0.020  1.449
 K38  NAW  CAV  aromatic  1.363  0.020  1.363
 K38  NAW  CAO  aromatic  1.307  0.020  1.307
 K38  CAV  CAQ  aromatic  1.385  0.020  1.385
 K38  CAS  NAR  aromatic  1.322  0.020  1.322
 K38  CAO  CAN  single    1.414  0.020  1.414
 K38  CAO  NAP  aromatic  1.381  0.020  1.381
 K38  CAN  CAM  triple    1.203  0.020  1.203
 K38  C5'  O5'  single    1.408  0.020  1.408
 K38  C5'  C4'  single    1.512  0.020  1.512
 K38  CAQ  NAR  aromatic  1.329  0.020  1.329
 K38  CAQ  NAP  aromatic  1.366  0.020  1.366
 K38  CAM  CAL  single    1.457  0.020  1.457
 K38  O4'  C4'  single    1.433  0.020  1.433
 K38  O4'  C1'  single    1.398  0.020  1.398
 K38  NAP  C1'  single    1.440  0.020  1.440
 K38  C4'  C3'  single    1.538  0.020  1.538
 K38  C1'  C2'  single    1.525  0.020  1.525
 K38  C2'  C3'  single    1.531  0.020  1.531
 K38  C2'  O2'  single    1.391  0.020  1.391
 K38  C3'  O3'  single    1.403  0.020  1.403
 K38  C2   H1   single    0.930  0.020  1.080
 K38  C1'  H2   single    0.970  0.020  1.090
 K38  C2'  H3   single    0.970  0.020  1.090
 K38  C3'  H4   single    0.970  0.020  1.090
 K38  C4'  H5   single    0.970  0.020  1.090
 K38  C5'  H6   single    0.970  0.020  1.090
 K38  C5'  H7   single    0.970  0.020  1.090
 K38  C8   H8   single    0.930  0.020  1.080
 K38  CAF  H9   single    0.970  0.020  1.090
 K38  CAG  H10  single    0.970  0.020  1.090
 K38  CAH  H11  single    0.970  0.020  1.090
 K38  CAI  H12  single    0.970  0.020  1.090
 K38  CAJ  H13  single    0.970  0.020  1.090
 K38  CAJ  H14  single    0.970  0.020  1.090
 K38  CAL  H15  single    0.970  0.020  1.090
 K38  CAL  H16  single    0.970  0.020  1.090
 K38  CAS  H17  single    0.930  0.020  1.080
 K38  N6   H18  single    0.860  0.020  1.020
 K38  N6   H19  single    0.860  0.020  1.020
 K38  NAK  H20  single    0.890  0.020  1.040
 K38  NAX  H22  single    0.860  0.020  1.020
 K38  NAX  H23  single    0.860  0.020  1.020
 K38  O2'  H24  single    0.850  0.020  0.980
 K38  O3'  H25  single    0.850  0.020  0.980
 K38  O5'  H26  single    0.850  0.020  0.980
 K38  OBI  H27  single    0.850  0.020  0.980
 K38  OBJ  H28  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
 K38  C6   N1   C2   119.17  3.000
 K38  H1   C2   N3   116.11  3.000
 K38  H1   C2   N1   115.45  3.000
 K38  N3   C2   N1   128.44  3.000
 K38  N9   C4   N3   128.31  3.000
 K38  N3   C4   C5   126.49  3.000
 K38  N9   C4   C5   105.20  3.000
 K38  N7   C5   C6   132.87  3.000
 K38  N7   C5   C4   110.80  3.000
 K38  C6   C5   C4   116.32  3.000
 K38  N6   C6   C5   122.81  3.000
 K38  C5   C6   N1   117.88  3.000
 K38  N6   C6   N1   119.31  3.000
 K38  H2   C1'  O4'  111.80  3.000
 K38  H2   C1'  NAP  105.09  3.000
 K38  O4'  C1'  NAP  109.80  3.000
 K38  H2   C1'  C2'  109.19  3.000
 K38  NAP  C1'  C2'  115.97  3.000
 K38  O4'  C1'  C2'  105.14  3.000
 K38  H3   C2'  O2'  112.01  3.000
 K38  H3   C2'  C3'  107.71  3.000
 K38  O2'  C2'  C3'  116.72  3.000
 K38  H3   C2'  C1'  109.62  3.000
 K38  O2'  C2'  C1'  109.94  3.000
 K38  C3'  C2'  C1'  100.12  3.000
 K38  H4   C3'  O3'  111.23  3.000
 K38  H4   C3'  C4'  111.17  3.000
 K38  O3'  C3'  C4'  112.82  3.000
 K38  H4   C3'  C2'  111.82  3.000
 K38  O3'  C3'  C2'  107.89  3.000
 K38  C4'  C3'  C2'  101.51  3.000
 K38  H5   C4'  O4'  108.40  3.000
 K38  H5   C4'  C5'  108.74  3.000
 K38  O4'  C4'  C5'  110.58  3.000
 K38  H5   C4'  C3'  109.90  3.000
 K38  O4'  C4'  C3'  106.56  3.000
 K38  C5'  C4'  C3'  112.57  3.000
 K38  H7   C5'  H6   106.76  3.000
 K38  H7   C5'  O5'  112.02  3.000
 K38  H6   C5'  O5'  111.71  3.000
 K38  H7   C5'  C4'  110.70  3.000
 K38  H6   C5'  C4'  106.87  3.000
 K38  O5'  C5'  C4'  108.66  3.000
 K38  H8   C8   N9   121.82  3.000
 K38  H8   C8   N7   124.71  3.000
 K38  N9   C8   N7   113.47  3.000
 K38  H9   CAF  OBH  111.39  3.000
 K38  H9   CAF  N9   105.93  3.000
 K38  OBH  CAF  N9   109.53  3.000
 K38  H9   CAF  CAG  110.14  3.000
 K38  OBH  CAF  CAG  105.89  3.000
 K38  N9   CAF  CAG  114.06  3.000
 K38  H10  CAG  OBJ  111.60  3.000
 K38  H10  CAG  CAH  108.88  3.000
 K38  OBJ  CAG  CAH  115.29  3.000
 K38  H10  CAG  CAF  109.70  3.000
 K38  CAH  CAG  CAF  101.03  3.000
 K38  OBJ  CAG  CAF  109.79  3.000
 K38  H11  CAH  OBI  111.79  3.000
 K38  H11  CAH  CAI  111.77  3.000
 K38  OBI  CAH  CAI  108.75  3.000
 K38  H11  CAH  CAG  111.97  3.000
 K38  CAI  CAH  CAG  101.14  3.000
 K38  OBI  CAH  CAG  110.92  3.000
 K38  H12  CAI  OBH  108.04  3.000
 K38  H12  CAI  CAJ  108.45  3.000
 K38  OBH  CAI  CAJ  110.48  3.000
 K38  H12  CAI  CAH  111.18  3.000
 K38  CAJ  CAI  CAH  112.98  3.000
 K38  OBH  CAI  CAH  105.59  3.000
 K38  H14  CAJ  H13  106.20  3.000
 K38  H14  CAJ  NAK  113.29  3.000
 K38  H13  CAJ  NAK  108.59  3.000
 K38  H14  CAJ  CAI  110.82  3.000
 K38  H13  CAJ  CAI  107.49  3.000
 K38  NAK  CAJ  CAI  110.18  3.000
 K38  H16  CAL  H15  106.14  3.000
 K38  H16  CAL  NAK  108.83  3.000
 K38  H15  CAL  NAK  114.08  3.000
 K38  H16  CAL  CAM  108.75  3.000
 K38  H15  CAL  CAM  108.99  3.000
 K38  NAK  CAL  CAM  109.88  3.000
 K38  CAN  CAM  CAL  180.00  3.000
 K38  CAO  CAN  CAM  180.00  3.000
 K38  NAW  CAO  NAP  112.81  3.000
 K38  NAP  CAO  CAN  123.41  3.000
 K38  NAW  CAO  CAN  123.78  3.000
 K38  NAR  CAQ  NAP  128.13  3.000
 K38  NAP  CAQ  CAV  105.56  3.000
 K38  NAR  CAQ  CAV  126.31  3.000
 K38  H17  CAS  NAT  115.44  3.000
 K38  H17  CAS  NAR  116.09  3.000
 K38  NAT  CAS  NAR  128.47  3.000
 K38  NAX  CAU  NAT  119.51  3.000
 K38  NAT  CAU  CAV  117.80  3.000
 K38  NAX  CAU  CAV  122.70  3.000
 K38  NAW  CAV  CAU  132.58  3.000
 K38  NAW  CAV  CAQ  110.95  3.000
 K38  CAU  CAV  CAQ  116.47  3.000
 K38  C4   N3   C2   111.70  3.000
 K38  H19  N6   H18  118.20  3.000
 K38  H19  N6   C6   120.15  3.000
 K38  H18  N6   C6   121.07  3.000
 K38  C8   N7   C5   104.39  3.000
 K38  CAF  N9   C8   127.41  3.000
 K38  CAF  N9   C4   126.38  3.000
 K38  C8   N9   C4   106.14  3.000
 K38  H20  NAK  CAL  109.50  3.000
 K38  H20  NAK  CAJ  110.04  3.000
 K38  CAL  NAK  CAJ  113.18  3.000
 K38  CAQ  NAP  CAO  105.90  3.000
 K38  CAQ  NAP  C1'  124.23  3.000
 K38  CAO  NAP  C1'  129.79  3.000
 K38  CAS  NAR  CAQ  111.81  3.000
 K38  CAU  NAT  CAS  119.14  3.000
 K38  CAV  NAW  CAO  104.79  3.000
 K38  H23  NAX  H22  118.17  3.000
 K38  H23  NAX  CAU  121.07  3.000
 K38  H22  NAX  CAU  120.13  3.000
 K38  H24  O2'  C2'  108.83  3.000
 K38  H25  O3'  C3'  108.27  3.000
 K38  C4'  O4'  C1'  109.45  3.000
 K38  H26  O5'  C5'  108.10  3.000
 K38  CAI  OBH  CAF  110.77  3.000
 K38  H27  OBI  CAH  108.06  3.000
 K38  H28  OBJ  CAG  108.91  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
 K38  CONST_01  N7   C5   C6   N1    180.00   0.0  0
 K38  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 K38  CONST_03  C4   N3   C2   N1      0.00   0.0  0
 K38  CONST_04  C5   C6   N1   C2      0.00   0.0  0
 K38  CONST_05  C5   C4   N3   C2      0.00   0.0  0
 K38  CONST_06  N9   C4   N3   C2    180.00   0.0  0
 K38  CONST_07  C8   N7   C5   C4      0.00   0.0  0
 K38  CONST_08  N7   C8   N9   C4      0.00   0.0  0
 K38  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 K38  CONST_10  C8   N9   C4   C5      0.00   0.0  0
 K38  CONST_11  C8   N7   C5   C6    180.00   0.0  0
 K38  CONST_12  N9   C4   C5   C6    180.00   0.0  0
 K38  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 K38  CONST_14  N3   C2   N1   C6      0.00   0.0  0
 K38  CONST_15  N3   C4   N9   C8    180.00   0.0  0
 K38  CONST_16  CAU  CAV  NAW  CAO   180.00   0.0  0
 K38  CONST_17  CAQ  CAV  NAW  CAO     0.00   0.0  0
 K38  CONST_18  CAV  CAQ  NAP  CAO     0.00   0.0  0
 K38  CONST_19  NAR  CAQ  NAP  CAO   180.00   0.0  0
 K38  CONST_20  NAT  CAU  CAV  CAQ     0.00   0.0  0
 K38  CONST_21  NAT  CAS  NAR  CAQ     0.00   0.0  0
 K38  CONST_22  NAW  CAO  NAP  CAQ     0.00   0.0  0
 K38  CONST_23  CAV  CAU  NAT  CAS     0.00   0.0  0
 K38  CONST_24  CAV  CAQ  NAR  CAS     0.00   0.0  0
 K38  CONST_25  NAP  CAQ  NAR  CAS   180.00   0.0  0
 K38  CONST_26  NAR  CAS  NAT  CAU     0.00   0.0  0
 K38  CONST_27  NAR  CAQ  CAV  CAU     0.00   0.0  0
 K38  CONST_28  NAP  CAQ  CAV  CAU   180.00   0.0  0
 K38  CONST_29  NAP  CAO  NAW  CAV     0.00   0.0  0
 K38  CONST_30  N7   C5   C4   N3    180.00   0.0  0
 K38  CONST_31  N9   C4   C5   N7      0.00   0.0  0
 K38  CONST_32  NAW  CAV  CAQ  NAP     0.00   0.0  0
 K38  CONST_33  NAW  CAV  CAQ  NAR   180.00   0.0  0
 K38  CONST_34  NAW  CAV  CAU  NAT   180.00   0.0  0
 K38  CONST_35  CAF  N9   C4   C5    180.00   0.0  0
 K38  CONST_36  NAW  CAO  NAP  C1'   180.00   0.0  0
 K38  CONST_37  CAV  CAQ  NAP  C1'   180.00   0.0  0
 K38  CONST_38  NAR  CAQ  NAP  C1'     0.00   0.0  0
 K38  CONST_39  N7   C8   N9   CAF   180.00   0.0  0
 K38  CONST_40  N3   C4   N9   CAF     0.00   0.0  0
 K38  CONST_41  N6   C6   N1   C2    180.00   0.0  0
 K38  CONST_42  N6   C6   C5   C4    180.00   0.0  0
 K38  CONST_43  CAN  CAO  NAP  C1'     0.00   0.0  0
 K38  CONST_44  CAV  NAW  CAO  CAN   180.00   0.0  0
 K38  CONST_45  CAQ  NAP  CAO  CAN   180.00   0.0  0
 K38  CONST_46  NAX  CAU  CAV  CAQ   180.00   0.0  0
 K38  CONST_47  NAX  CAU  NAT  CAS   180.00   0.0  0
 K38  CONST_48  N7   C5   C6   N6      0.00   0.0  0
 K38  CONST_49  NAX  CAU  CAV  NAW     0.00   0.0  0
 K38  CONST_50  H8   C8   N9   C4    180.00   0.0  0
 K38  CONST_51  H1   C2   N3   C4    180.00   0.0  0
 K38  CONST_52  H17  CAS  NAR  CAQ   180.00   0.0  0
 K38  CONST_53  H18  N6   C6   N1    180.00   0.0  0
 K38  CONST_54  H19  N6   C6   N1      0.00   0.0  0
 K38  CONST_55  H22  NAX  CAU  CAV   180.00   0.0  0
 K38  CONST_56  H23  NAX  CAU  CAV     0.00   0.0  0
 K38  Var_01    CAL  NAK  CAJ  CAI   171.35  30.0  3
 K38  Var_02    CAM  CAL  NAK  CAJ  -174.96  30.0  3
 K38  Var_03    NAK  CAL  CAM  CAN   -16.03  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
 K38  chir_01  C1'  O4'  NAP  C2'  negativ
 K38  chir_02  C2'  O2'  C1'  C3'  negativ
 K38  chir_03  C3'  O3'  C4'  C2'  positiv
 K38  chir_04  C4'  O4'  C3'  C5'  negativ
 K38  chir_05  CAF  CAG  N9   OBH  positiv
 K38  chir_06  CAG  OBJ  CAF  CAH  negativ
 K38  chir_07  CAH  OBI  CAG  CAI  negativ
 K38  chir_08  CAI  OBH  CAH  CAJ  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
 K38  plan-1  C6   0.020
 K38  plan-1  N6   0.020
 K38  plan-1  H18  0.020
 K38  plan-1  H19  0.020
 K38  plan-2  N1   0.020
 K38  plan-2  C2   0.020
 K38  plan-2  C4   0.020
 K38  plan-2  C5   0.020
 K38  plan-2  C6   0.020
 K38  plan-2  C8   0.020
 K38  plan-2  CAF  0.020
 K38  plan-2  N3   0.020
 K38  plan-2  N6   0.020
 K38  plan-2  N7   0.020
 K38  plan-2  N9   0.020
 K38  plan-2  H1   0.020
 K38  plan-2  H8   0.020
 K38  plan-3  C1'  0.020
 K38  plan-3  CAM  0.020
 K38  plan-3  CAN  0.020
 K38  plan-3  CAO  0.020
 K38  plan-3  CAQ  0.020
 K38  plan-3  CAS  0.020
 K38  plan-3  CAU  0.020
 K38  plan-3  CAV  0.020
 K38  plan-3  NAP  0.020
 K38  plan-3  NAR  0.020
 K38  plan-3  NAT  0.020
 K38  plan-3  NAW  0.020
 K38  plan-3  NAX  0.020
 K38  plan-3  H17  0.020
 K38  plan-4  CAU  0.020
 K38  plan-4  NAX  0.020
 K38  plan-4  H22  0.020
 K38  plan-4  H23  0.020

