# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 23:07:47 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[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
 44J  44J  N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide  ligand  69  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_44J
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
 44J  CAO  C  CH2   0  -0.558    9.0569  -2.0316   1.8914
 44J  CBA  C  CR5   0   0.644    9.5732  -1.5989  -1.5060
 44J  CBF  C  CR15  0  -0.070    9.1654  -2.7005   0.5217
 44J  CBE  C  CH1   0  -0.321   -2.9223   0.9235  -0.7763
 44J  CAZ  C  C     0   0.598    1.8053   2.1897   0.0475
 44J  CAM  C  CH1   0   0.029   -5.1470   0.7840  -1.5800
 44J  CAK  C  CH2   0  -0.429    5.8657  -0.8256  -0.1541
 44J  CAX  C  CH2   0  -0.448   -3.4842  -0.3668  -0.1688
 44J  CAL  C  CH1   0   0.024   -4.1538   1.7923  -0.9912
 44J  CAN  C  CH2   0  -0.271   -1.8249   1.5352   0.0733
 44J  CBI  C  CR15  0  -0.033    7.8181  -2.5003  -0.2365
 44J  NAU  N  NR15  0  -0.662    8.2460  -1.8765  -1.4596
 44J  OAC  O  O     0  -0.531   10.1714  -1.0636  -2.4275
 44J  NAT  N  NR15  0  -0.659   10.1112  -2.0355  -0.3374
 44J  SAY  S  S2    0  -0.025    7.9836  -0.5957   1.6441
 44J  CBH  C  CH1   0  -0.372    6.8815  -1.6366   0.6290
 44J  CAI  C  CH2   0  -0.419    4.8834  -0.0644   0.7272
 44J  CAH  C  CH2   0  -0.418    3.8434   0.6911  -0.0907
 44J  CAJ  C  CH2   0  -0.591    2.8807   1.4548   0.8029
 44J  OAB  O  O     0  -0.443    1.6742   2.1809  -1.1567
 44J  NAV  N  NC1   0  -0.821    0.9359   2.8853   0.8535
 44J  SBK  S  S     0   1.536   -0.3690   3.7627   0.2563
 44J  OAD  O  OS    0  -0.651   -1.0792   4.1574   1.4521
 44J  OAE  O  OS    0  -0.638    0.1166   4.7522  -0.6764
 44J  NAW  N  NC1   0  -0.736   -1.2956   2.7254  -0.5878
 44J  OAL  O  OH1   0  -0.664   -4.5953   2.2739   0.2542
 44J  OAM  O  OH1   0  -0.656   -6.4896   1.1518  -1.4353
 44J  CBG  C  CH1   0  -0.134   -4.8553  -0.5527  -0.8414
 44J  N9   N  NR5   0  -0.493   -5.9095  -0.9305   0.0743
 44J  C8   C  CR15  0   0.102   -6.2396  -0.3611   1.2707
 44J  N7   N  N     0  -0.456   -7.3084  -0.8688   1.8140
 44J  C5   C  CR56  0  -0.012   -7.7232  -1.8177   0.9164
 44J  C4   C  CR56  0   0.484   -6.8717  -1.8617  -0.1769
 44J  N3   N  N     0  -0.459   -6.9861  -2.6628  -1.2351
 44J  C2   C  CR16  0   0.040   -8.0421  -3.4506  -1.1416
 44J  N1   N  N     0  -0.477   -8.9395  -3.5194  -0.1609
 44J  C6   C  CR6   0   0.452   -8.8097  -2.7107   0.8970
 44J  N6   N  NH2   0  -0.819   -9.7066  -2.7779   1.8832
 44J  H1   H  HCH2  0   0.273    8.6027  -2.7123   2.6140
 44J  H2   H  HCH2  0   0.289   10.0283  -1.7219   2.2751
 44J  H3   H  HCR5  0   0.281    9.4117  -3.7586   0.6413
 44J  H4   H  HCH1  0   0.269   -2.5082   0.6918  -1.7649
 44J  H5   H  HCH1  0   0.243   -4.8858   0.6359  -2.6344
 44J  H6   H  HCH2  0   0.232    6.3846  -0.1245  -0.8133
 44J  H7   H  HCH2  0   0.244    5.3092  -1.5124  -0.8018
 44J  H9   H  HCH2  0   0.254   -3.5882  -0.2623   0.9129
 44J  H10  H  HCH1  0   0.230   -3.9634   2.6163  -1.6908
 44J  H11  H  HCH2  0   0.268   -2.2220   1.8196   1.0467
 44J  H12  H  HCH2  0   0.256   -1.0394   0.7901   0.2376
 44J  H13  H  HCR5  0   0.277    7.3220  -3.4529  -0.4396
 44J  H14  H  HNR5  0   0.401    7.6159  -1.5878  -2.1877
 44J  H15  H  HNR5  0   0.399   11.1050  -2.1479  -0.2305
 44J  H16  H  HCH1  0   0.276    6.3549  -2.3145   1.3095
 44J  H17  H  HCH2  0   0.224    4.3814  -0.7639   1.4036
 44J  H18  H  HCH2  0   0.225    5.4268   0.6413   1.3640
 44J  H19  H  HCH2  0   0.232    4.3471   1.3829  -0.7707
 44J  H20  H  HCH2  0   0.232    3.2893  -0.0139  -0.7154
 44J  H21  H  HCH2  0   0.284    3.4209   2.1772   1.4234
 44J  H22  H  HCH2  0   0.283    2.3898   0.7737   1.5059
 44J  H23  H  HNC1  0   0.445    1.0312   2.8542   1.8614
 44J  H24  H  HNC1  0   0.418   -0.9223   2.5558  -1.5164
 44J  H25  H  HOH1  0   0.449   -5.5150   2.5460   0.1541
 44J  H26  H  HOH1  0   0.464   -6.7092   1.7839  -2.1274
 44J  H27  H  HCH1  0   0.289   -4.8102  -1.3575  -1.5737
 44J  H28  H  HCR5  0   0.289   -5.6498   0.4344   1.6977
 44J  H29  H  HCR6  0   0.249   -8.2055  -4.1316  -1.9702
 44J  H30  H  HNH2  0   0.410   -9.6319  -2.1915   2.6954
 44J  H31  H  HNH2  0   0.402  -10.4770  -3.4207   1.8264
 44J  H8   H  HCH2  0   0.269   -2.8299  -1.2204  -0.3401

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
 44J  OAD  SBK  double    1.446  0.020  1.446
 44J  OAE  SBK  double    1.444  0.020  1.444
 44J  SBK  NAW  single    1.627  0.020  1.627
 44J  SBK  NAV  single    1.682  0.020  1.682
 44J  NAW  CAN  single    1.461  0.020  1.461
 44J  NAV  CAZ  single    1.374  0.020  1.374
 44J  CAN  CBE  single    1.517  0.020  1.517
 44J  CBE  CAL  single    1.522  0.020  1.522
 44J  CBE  CAX  single    1.533  0.020  1.533
 44J  CAZ  OAB  double    1.211  0.020  1.211
 44J  CAZ  CAJ  single    1.506  0.020  1.506
 44J  CAL  CAM  single    1.533  0.020  1.533
 44J  CAL  OAL  single    1.406  0.020  1.406
 44J  CAX  CBG  single    1.538  0.020  1.538
 44J  CAM  CBG  single    1.555  0.020  1.555
 44J  CAM  OAM  single    1.400  0.020  1.400
 44J  CAJ  CAH  single    1.519  0.020  1.519
 44J  CBG  N9   single    1.447  0.020  1.447
 44J  CAH  CAI  single    1.524  0.020  1.524
 44J  N9   C4   aromatic  1.362  0.020  1.362
 44J  N9   C8   aromatic  1.365  0.020  1.365
 44J  N3   C4   aromatic  1.332  0.020  1.332
 44J  N3   C2   aromatic  1.321  0.020  1.321
 44J  CAI  CAK  single    1.524  0.020  1.524
 44J  C4   C5   aromatic  1.387  0.020  1.387
 44J  C8   N7   aromatic  1.302  0.020  1.302
 44J  C2   N1   aromatic  1.331  0.020  1.331
 44J  C5   N7   aromatic  1.370  0.020  1.370
 44J  C5   C6   aromatic  1.406  0.020  1.406
 44J  CAK  CBH  single    1.517  0.020  1.517
 44J  N1   C6   aromatic  1.338  0.020  1.338
 44J  NAU  CBI  single    1.438  0.020  1.438
 44J  NAU  CBA  single    1.357  0.020  1.357
 44J  CBI  CBH  single    1.540  0.020  1.540
 44J  CBI  CBF  single    1.559  0.020  1.559
 44J  C6   N6   single    1.335  0.020  1.335
 44J  CBH  SAY  single    1.824  0.020  1.824
 44J  CBA  OAC  double    1.222  0.020  1.222
 44J  CBA  NAT  single    1.359  0.020  1.359
 44J  CBF  NAT  single    1.440  0.020  1.440
 44J  CBF  CAO  single    1.528  0.020  1.528
 44J  SAY  CAO  single    1.810  0.020  1.810
 44J  CAO  H1   single    0.970  0.020  1.090
 44J  CAO  H2   single    0.970  0.020  1.090
 44J  CBF  H3   single    0.970  0.020  1.090
 44J  CBE  H4   single    0.970  0.020  1.090
 44J  CAM  H5   single    0.970  0.020  1.090
 44J  CAK  H6   single    0.970  0.020  1.090
 44J  CAK  H7   single    0.970  0.020  1.090
 44J  CAX  H8   single    0.970  0.020  1.090
 44J  CAX  H9   single    0.970  0.020  1.090
 44J  CAL  H10  single    0.970  0.020  1.090
 44J  CAN  H11  single    0.970  0.020  1.090
 44J  CAN  H12  single    0.970  0.020  1.090
 44J  CBI  H13  single    0.970  0.020  1.090
 44J  NAU  H14  single    0.860  0.020  1.020
 44J  NAT  H15  single    0.860  0.020  1.020
 44J  CBH  H16  single    0.970  0.020  1.090
 44J  CAI  H17  single    0.970  0.020  1.090
 44J  CAI  H18  single    0.970  0.020  1.090
 44J  CAH  H19  single    0.970  0.020  1.090
 44J  CAH  H20  single    0.970  0.020  1.090
 44J  CAJ  H21  single    0.970  0.020  1.090
 44J  CAJ  H22  single    0.970  0.020  1.090
 44J  NAV  H23  single    0.860  0.020  1.020
 44J  NAW  H24  single    0.890  0.020  1.040
 44J  OAL  H25  single    0.850  0.020  0.980
 44J  OAM  H26  single    0.850  0.020  0.980
 44J  CBG  H27  single    0.970  0.020  1.090
 44J  C8   H28  single    0.930  0.020  1.080
 44J  C2   H29  single    0.930  0.020  1.080
 44J  N6   H30  single    0.860  0.020  1.020
 44J  N6   H31  single    0.860  0.020  1.020

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
 44J  H2   CAO  H1   108.37  3.000
 44J  H2   CAO  SAY  110.57  3.000
 44J  H1   CAO  SAY  109.78  3.000
 44J  H2   CAO  CBF  112.14  3.000
 44J  H1   CAO  CBF  110.48  3.000
 44J  SAY  CAO  CBF  105.48  3.000
 44J  NAT  CBA  OAC  126.55  3.000
 44J  NAT  CBA  NAU  106.99  3.000
 44J  OAC  CBA  NAU  126.46  3.000
 44J  H3   CBF  NAT  111.36  3.000
 44J  H3   CBF  CBI  111.86  3.000
 44J  NAT  CBF  CBI  102.60  3.000
 44J  H3   CBF  CAO  109.97  3.000
 44J  NAT  CBF  CAO  112.28  3.000
 44J  CBI  CBF  CAO  108.56  3.000
 44J  H4   CBE  CAN  108.48  3.000
 44J  H4   CBE  CAL  107.38  3.000
 44J  CAN  CBE  CAL  115.73  3.000
 44J  H4   CBE  CAX  108.54  3.000
 44J  CAL  CBE  CAX  103.88  3.000
 44J  CAN  CBE  CAX  112.50  3.000
 44J  NAV  CAZ  OAB  121.21  3.000
 44J  OAB  CAZ  CAJ  124.92  3.000
 44J  NAV  CAZ  CAJ  113.87  3.000
 44J  H5   CAM  CBG  107.22  3.000
 44J  H5   CAM  OAM  111.31  3.000
 44J  CBG  CAM  OAM  110.90  3.000
 44J  H5   CAM  CAL  107.69  3.000
 44J  OAM  CAM  CAL  114.14  3.000
 44J  CBG  CAM  CAL  105.16  3.000
 44J  H7   CAK  H6   106.65  3.000
 44J  H7   CAK  CAI  109.13  3.000
 44J  H6   CAK  CAI  109.53  3.000
 44J  H7   CAK  CBH  108.06  3.000
 44J  H6   CAK  CBH  109.64  3.000
 44J  CAI  CAK  CBH  113.58  3.000
 44J  H9   CAX  H8   106.74  3.000
 44J  H9   CAX  CBG  111.09  3.000
 44J  H8   CAX  CBG  111.84  3.000
 44J  H9   CAX  CBE  110.30  3.000
 44J  H8   CAX  CBE  112.16  3.000
 44J  CBG  CAX  CBE  104.78  3.000
 44J  H10  CAL  OAL  111.21  3.000
 44J  H10  CAL  CAM  111.19  3.000
 44J  OAL  CAL  CAM  111.22  3.000
 44J  H10  CAL  CBE  112.22  3.000
 44J  OAL  CAL  CBE  108.93  3.000
 44J  CAM  CAL  CBE  101.71  3.000
 44J  H12  CAN  H11  107.77  3.000
 44J  H12  CAN  NAW  111.24  3.000
 44J  H11  CAN  NAW  108.90  3.000
 44J  H12  CAN  CBE  109.19  3.000
 44J  H11  CAN  CBE  110.01  3.000
 44J  NAW  CAN  CBE  109.71  3.000
 44J  H13  CBI  CBH  108.49  3.000
 44J  H13  CBI  NAU  110.79  3.000
 44J  CBH  CBI  NAU  114.56  3.000
 44J  H13  CBI  CBF  111.76  3.000
 44J  CBH  CBI  CBF  108.92  3.000
 44J  NAU  CBI  CBF  102.25  3.000
 44J  H14  NAU  CBI  123.64  3.000
 44J  H14  NAU  CBA  121.98  3.000
 44J  CBI  NAU  CBA  114.14  3.000
 44J  H15  NAT  CBF  122.26  3.000
 44J  H15  NAT  CBA  121.23  3.000
 44J  CBF  NAT  CBA  113.66  3.000
 44J  CBH  SAY  CAO   88.95  3.000
 44J  H16  CBH  SAY  107.33  3.000
 44J  H16  CBH  CBI  107.12  3.000
 44J  SAY  CBH  CBI  105.38  3.000
 44J  H16  CBH  CAK  109.24  3.000
 44J  SAY  CBH  CAK  112.74  3.000
 44J  CBI  CBH  CAK  114.63  3.000
 44J  H18  CAI  H17  106.26  3.000
 44J  H18  CAI  CAH  109.36  3.000
 44J  H17  CAI  CAH  109.60  3.000
 44J  H18  CAI  CAK  109.79  3.000
 44J  H17  CAI  CAK  109.49  3.000
 44J  CAH  CAI  CAK  112.17  3.000
 44J  H20  CAH  H19  106.63  3.000
 44J  H20  CAH  CAJ  109.83  3.000
 44J  H19  CAH  CAJ  109.86  3.000
 44J  H20  CAH  CAI  109.46  3.000
 44J  H19  CAH  CAI  109.47  3.000
 44J  CAJ  CAH  CAI  111.47  3.000
 44J  H22  CAJ  H21  105.53  3.000
 44J  H22  CAJ  CAH  110.43  3.000
 44J  H21  CAJ  CAH  110.63  3.000
 44J  H22  CAJ  CAZ  107.79  3.000
 44J  H21  CAJ  CAZ  108.34  3.000
 44J  CAH  CAJ  CAZ  113.75  3.000
 44J  H23  NAV  SBK  116.25  3.000
 44J  H23  NAV  CAZ  120.56  3.000
 44J  SBK  NAV  CAZ  123.13  3.000
 44J  NAW  SBK  OAE  107.06  3.000
 44J  NAW  SBK  OAD  108.87  3.000
 44J  OAE  SBK  OAD  120.82  3.000
 44J  NAW  SBK  NAV  107.06  3.000
 44J  OAE  SBK  NAV  109.02  3.000
 44J  OAD  SBK  NAV  103.29  3.000
 44J  H24  NAW  SBK  111.82  3.000
 44J  H24  NAW  CAN  114.28  3.000
 44J  SBK  NAW  CAN  119.41  3.000
 44J  H25  OAL  CAL  107.70  3.000
 44J  H26  OAM  CAM  108.48  3.000
 44J  H27  CBG  N9   105.23  3.000
 44J  H27  CBG  CAX  110.27  3.000
 44J  N9   CBG  CAX  113.85  3.000
 44J  H27  CBG  CAM  108.89  3.000
 44J  N9   CBG  CAM  112.86  3.000
 44J  CAX  CBG  CAM  105.72  3.000
 44J  C4   N9   C8   106.01  3.000
 44J  C8   N9   CBG  128.45  3.000
 44J  C4   N9   CBG  125.21  3.000
 44J  H28  C8   N7   124.84  3.000
 44J  H28  C8   N9   121.49  3.000
 44J  N7   C8   N9   113.67  3.000
 44J  C5   N7   C8   104.19  3.000
 44J  C6   C5   C4   116.32  3.000
 44J  C6   C5   N7   133.03  3.000
 44J  C4   C5   N7   110.64  3.000
 44J  N3   C4   C5   126.35  3.000
 44J  C5   C4   N9   105.47  3.000
 44J  N3   C4   N9   128.18  3.000
 44J  C2   N3   C4   111.79  3.000
 44J  H29  C2   N1   115.39  3.000
 44J  H29  C2   N3   116.15  3.000
 44J  N1   C2   N3   128.46  3.000
 44J  C6   N1   C2   119.08  3.000
 44J  N6   C6   N1   119.25  3.000
 44J  N6   C6   C5   122.74  3.000
 44J  N1   C6   C5   118.01  3.000
 44J  H31  N6   H30  118.43  3.000
 44J  H31  N6   C6   120.37  3.000
 44J  H30  N6   C6   121.20  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
 44J  CONST_01  C2   N3   C4   N9    180.00   0.0  0
 44J  CONST_02  N7   C5   C4   N9      0.00   0.0  0
 44J  CONST_03  C6   C5   C4   N9    180.00   0.0  0
 44J  CONST_04  C5   N7   C8   N9      0.00   0.0  0
 44J  CONST_05  N3   C4   N9   C8    180.00   0.0  0
 44J  CONST_06  C5   C4   N9   C8      0.00   0.0  0
 44J  CONST_07  C4   C5   N7   C8      0.00   0.0  0
 44J  CONST_08  C6   C5   N7   C8    180.00   0.0  0
 44J  CONST_09  C4   N9   C8   N7      0.00   0.0  0
 44J  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 44J  CONST_11  N1   C6   C5   N7    180.00   0.0  0
 44J  CONST_12  C2   N3   C4   C5      0.00   0.0  0
 44J  CONST_13  C2   N1   C6   C5      0.00   0.0  0
 44J  CONST_14  N1   C2   N3   C4      0.00   0.0  0
 44J  CONST_15  N1   C6   C5   C4      0.00   0.0  0
 44J  CONST_16  C6   C5   C4   N3      0.00   0.0  0
 44J  CONST_17  C6   N1   C2   N3      0.00   0.0  0
 44J  CONST_18  N3   C4   N9   CBG     0.00   0.0  0
 44J  CONST_19  C5   C4   N9   CBG   180.00   0.0  0
 44J  CONST_20  N7   C8   N9   CBG   180.00   0.0  0
 44J  CONST_21  NAU  CBA  NAT  CBF     0.00   0.0  0
 44J  CONST_22  NAT  CBA  NAU  CBI     0.00   0.0  0
 44J  CONST_23  N6   C6   C5   N7      0.00   0.0  0
 44J  CONST_24  N6   C6   C5   C4    180.00   0.0  0
 44J  CONST_25  N6   C6   N1   C2    180.00   0.0  0
 44J  CONST_26  OAC  CBA  NAT  CBF   180.00   0.0  0
 44J  CONST_27  OAC  CBA  NAU  CBI   180.00   0.0  0
 44J  CONST_28  H28  C8   N9   CBG     0.00   0.0  0
 44J  CONST_29  H29  C2   N3   C4    180.00   0.0  0
 44J  CONST_31  H14  NAU  CBA  NAT   180.00   0.0  0
 44J  CONST_32  H30  N6   C6   C5      0.00   0.0  0
 44J  CONST_33  H31  N6   C6   C5    180.00   0.0  0
 44J  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 44J  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 44J  CONST_36  H23  NAV  CAZ  CAJ     0.00   0.0  0
 44J  Var_01    H1   CAO  SAY  CBH   -75.68  30.0  1
 44J  Var_02    SBK  NAW  CAN  CBE   165.57  30.0  2
 44J  Var_03    CAH  CAI  CAK  CBH  -177.60  30.0  1
 44J  Var_04    OAD  SBK  NAV  CAZ   172.61  30.0  1
 44J  Var_05    CAI  CAH  CAJ  CAZ  -178.35  30.0  3
 44J  Var_06    CAJ  CAH  CAI  CAK  -179.46  30.0  1
 44J  Var_07    NAV  CAZ  CAJ  CAH  -179.78  30.0  1

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
 44J  chir_01  CBF  CBI  NAT  CAO  negativ
 44J  chir_02  CBE  CAN  CAL  CAX  positiv
 44J  chir_03  CAM  OAM  CAL  CBG  negativ
 44J  chir_04  CAL  OAL  CBE  CAM  negativ
 44J  chir_05  CBI  NAU  CBH  CBF  positiv
 44J  chir_06  CBH  SAY  CBI  CAK  positiv
 44J  chir_07  CBG  CAX  CAM  N9   positiv

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
 44J  plan-1  CAZ  0.020
 44J  plan-1  CAJ  0.020
 44J  plan-1  OAB  0.020
 44J  plan-1  NAV  0.020
 44J  plan-1  SBK  0.020
 44J  plan-1  H23  0.020
 44J  plan-2  C6   0.020
 44J  plan-2  N6   0.020
 44J  plan-2  H30  0.020
 44J  plan-2  H31  0.020
 44J  plan-3  CBG  0.020
 44J  plan-3  N9   0.020
 44J  plan-3  C8   0.020
 44J  plan-3  N7   0.020
 44J  plan-3  C5   0.020
 44J  plan-3  C4   0.020
 44J  plan-3  N3   0.020
 44J  plan-3  C2   0.020
 44J  plan-3  N1   0.020
 44J  plan-3  C6   0.020
 44J  plan-3  N6   0.020
 44J  plan-3  H28  0.020
 44J  plan-3  H29  0.020
 44J  plan-4  CBA  0.020
 44J  plan-4  CBF  0.020
 44J  plan-4  CBI  0.020
 44J  plan-4  NAU  0.020
 44J  plan-4  OAC  0.020
 44J  plan-4  NAT  0.020
 44J  plan-4  H14  0.020
 44J  plan-4  H15  0.020

