# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 02:17:32 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C[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
 44Q  44Q  3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine  ligand  66  37  .  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_44Q
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
 44Q  C2   C  CR16  0   0.040   0.6351  -3.3375  -0.4587
 44Q  C4   C  CR56  0   0.483   1.3621  -1.3208  -0.9316
 44Q  C5   C  CR56  0   0.014   0.4636  -1.1751  -1.9767
 44Q  C8   C  CR15  0   0.109   1.5517   0.6309  -1.8947
 44Q  CBI  C  CR15  0  -0.075  -3.5767  -3.4220   0.3581
 44Q  NAU  N  NR15  0  -0.656  -3.6575  -3.5097   1.7944
 44Q  CBA  C  CR5   0   0.643  -4.7483  -4.1999   2.2310
 44Q  OAC  O  O     0  -0.529  -5.0120  -4.4756   3.3915
 44Q  NAT  N  NR15  0  -0.661  -5.4789  -4.5276   1.1374
 44Q  CBF  C  CR15  0  -0.043  -4.9306  -4.0414  -0.1004
 44Q  CAO  C  CH2   0  -0.570  -5.7796  -2.9483  -0.7617
 44Q  SAY  S  S2    0  -0.018  -5.2179  -1.3722  -0.0692
 44Q  CBH  C  CH1   0  -0.365  -3.5017  -1.9798  -0.1532
 44Q  CAK  C  CH2   0  -0.431  -2.5239  -1.0893   0.5904
 44Q  CAI  C  CH2   0  -0.421  -2.3246   0.2656  -0.0757
 44Q  CAH  C  CH2   0  -0.422  -1.2335   1.0863   0.5976
 44Q  CAJ  C  CH2   0  -0.594  -1.0111   2.4107  -0.1140
 44Q  CAZ  C  C     0   0.606   0.1046   3.2308   0.4777
 44Q  OAB  O  O     0  -0.439   0.5116   3.1264   1.6118
 44Q  NAV  N  NC1   0  -0.828   0.6366   4.1538  -0.3934
 44Q  SBK  S  S     0   1.528   1.8217   5.2608   0.0495
 44Q  OAD  O  OS    0  -0.651   2.0787   5.9769  -1.1808
 44Q  OAE  O  OS    0  -0.636   1.4009   5.9577   1.2417
 44Q  NAW  N  NC1   0  -0.740   3.1449   4.4069   0.4320
 44Q  CAN  C  CH2   0  -0.273   3.8070   3.5876  -0.5817
 44Q  CBE  C  CH1   0   0.010   4.2014   2.2355  -0.0311
 44Q  OAX  O  O2    0  -0.488   3.0345   1.5236   0.3881
 44Q  CAL  C  CH2   0  -0.539   4.8650   1.3341  -1.0615
 44Q  CAM  C  CH1   0  -0.017   4.5204  -0.0528  -0.5358
 44Q  CBG  C  CH1   0   0.173   3.1191   0.1741   0.0490
 44Q  N9   N  NR5   0  -0.534   2.0599  -0.1481  -0.8923
 44Q  N7   N  N     0  -0.447   0.5976   0.0547  -2.5652
 44Q  N3   N  N     0  -0.453   1.4928  -2.3834  -0.1406
 44Q  N1   N  N     0  -0.471  -0.2791  -3.3376  -1.4263
 44Q  C6   C  CR6   0   0.465  -0.3974  -2.2623  -2.2128
 44Q  O1   O  OH1   0  -0.664   5.3365  -0.4324   0.5437
 44Q  H1   H  HCR6  0   0.256   0.6775  -4.2393   0.1423
 44Q  H2   H  HNH2  0   0.412  -1.3977  -1.4823  -3.8143
 44Q  H3   H  HNH2  0   0.404  -1.8744  -3.0742  -3.3535
 44Q  H4   H  HCR5  0   0.289   1.9163   1.6279  -2.0852
 44Q  H6   H  HNR5  0   0.397  -2.8394  -3.4482   2.3768
 44Q  H7   H  HNR5  0   0.400  -6.4003  -4.9246   1.2115
 44Q  H8   H  HCR5  0   0.279  -4.7828  -4.8583  -0.8100
 44Q  H9   H  HCH2  0   0.274  -5.6236  -2.9522  -1.8418
 44Q  H10  H  HCH2  0   0.289  -6.8440  -3.0855  -0.5738
 44Q  H11  H  HCH1  0   0.271  -3.2154  -2.0189  -1.2093
 44Q  H12  H  HCH2  0   0.239  -2.8527  -0.9545   1.6243
 44Q  H13  H  HCH2  0   0.236  -1.5608  -1.6101   0.6387
 44Q  H14  H  HCH2  0   0.220  -2.0683   0.1143  -1.1290
 44Q  H15  H  HCH2  0   0.229  -3.2628   0.8296  -0.0668
 44Q  H16  H  HCH2  0   0.239  -1.4955   1.2630   1.6430
 44Q  H17  H  HCH2  0   0.227  -0.3038   0.5102   0.6057
 44Q  H18  H  HCH2  0   0.264  -0.8203   2.2428  -1.1768
 44Q  H19  H  HCH2  0   0.295  -1.9178   3.0247  -0.0684
 44Q  H20  H  HNC1  0   0.444   0.2603   4.2567  -1.3280
 44Q  H21  H  HNC1  0   0.428   3.1332   4.0481   1.3797
 44Q  H22  H  HCH2  0   0.250   3.1586   3.4519  -1.4515
 44Q  H23  H  HCH2  0   0.279   4.7064   4.0956  -0.9331
 44Q  H24  H  HCH1  0   0.261   4.8619   2.3733   0.8330
 44Q  H25  H  HCH2  0   0.258   4.4386   1.4889  -2.0566
 44Q  H26  H  HCH2  0   0.290   5.9389   1.5017  -1.1422
 44Q  H27  H  HCH1  0   0.263   4.5079  -0.8120  -1.3251
 44Q  H28  H  HCH1  0   0.281   2.9543  -0.4638   0.9218
 44Q  H29  H  HOH1  0   0.461   6.2507  -0.4498   0.2430
 44Q  N6   N  NH2   0  -0.821  -1.3250  -2.2517  -3.1720
 44Q  H5   H  HCR5  0   0.281  -2.7197  -3.9802  -0.0298

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
 44Q  OAE  SBK  double    1.444  0.020  1.444
 44Q  OAD  SBK  double    1.447  0.020  1.447
 44Q  SBK  NAW  single    1.621  0.020  1.621
 44Q  SBK  NAV  single    1.681  0.020  1.681
 44Q  NAW  CAN  single    1.462  0.020  1.462
 44Q  NAV  CAZ  single    1.376  0.020  1.376
 44Q  CBE  CAN  single    1.512  0.020  1.512
 44Q  CBE  CAL  single    1.521  0.020  1.521
 44Q  CBE  OAX  single    1.430  0.020  1.430
 44Q  O1   CAM  single    1.405  0.020  1.405
 44Q  CAL  CAM  single    1.523  0.020  1.523
 44Q  CAZ  OAB  double    1.209  0.020  1.209
 44Q  CAZ  CAJ  single    1.506  0.020  1.506
 44Q  OAX  CBG  single    1.394  0.020  1.394
 44Q  CAM  CBG  single    1.535  0.020  1.535
 44Q  CAJ  CAH  single    1.520  0.020  1.520
 44Q  CBG  N9   single    1.453  0.020  1.453
 44Q  CAH  CAI  single    1.522  0.020  1.522
 44Q  N9   C4   aromatic  1.365  0.020  1.365
 44Q  N9   C8   aromatic  1.367  0.020  1.367
 44Q  N3   C4   aromatic  1.331  0.020  1.331
 44Q  N3   C2   aromatic  1.322  0.020  1.322
 44Q  C4   C5   aromatic  1.386  0.020  1.386
 44Q  CAI  CAK  single    1.523  0.020  1.523
 44Q  C8   N7   aromatic  1.301  0.020  1.301
 44Q  C2   N1   aromatic  1.331  0.020  1.331
 44Q  C5   N7   aromatic  1.370  0.020  1.370
 44Q  C5   C6   aromatic  1.407  0.020  1.407
 44Q  CAK  CBH  single    1.517  0.020  1.517
 44Q  N1   C6   aromatic  1.338  0.020  1.338
 44Q  NAU  CBI  single    1.441  0.020  1.441
 44Q  NAU  CBA  single    1.363  0.020  1.363
 44Q  C6   N6   single    1.334  0.020  1.334
 44Q  CBI  CBH  single    1.532  0.020  1.532
 44Q  CBI  CBF  single    1.558  0.020  1.558
 44Q  CBH  SAY  single    1.822  0.020  1.822
 44Q  OAC  CBA  double    1.222  0.020  1.222
 44Q  CBA  NAT  single    1.355  0.020  1.355
 44Q  CBF  NAT  single    1.438  0.020  1.438
 44Q  CBF  CAO  single    1.534  0.020  1.534
 44Q  SAY  CAO  single    1.811  0.020  1.811
 44Q  C2   H1   single    0.930  0.020  1.080
 44Q  N6   H2   single    0.860  0.020  1.020
 44Q  N6   H3   single    0.860  0.020  1.020
 44Q  C8   H4   single    0.930  0.020  1.080
 44Q  CBI  H5   single    0.970  0.020  1.090
 44Q  NAU  H6   single    0.890  0.020  1.040
 44Q  NAT  H7   single    0.860  0.020  1.020
 44Q  CBF  H8   single    0.970  0.020  1.090
 44Q  CAO  H9   single    0.970  0.020  1.090
 44Q  CAO  H10  single    0.970  0.020  1.090
 44Q  CBH  H11  single    0.970  0.020  1.090
 44Q  CAK  H12  single    0.970  0.020  1.090
 44Q  CAK  H13  single    0.970  0.020  1.090
 44Q  CAI  H14  single    0.970  0.020  1.090
 44Q  CAI  H15  single    0.970  0.020  1.090
 44Q  CAH  H16  single    0.970  0.020  1.090
 44Q  CAH  H17  single    0.970  0.020  1.090
 44Q  CAJ  H18  single    0.970  0.020  1.090
 44Q  CAJ  H19  single    0.970  0.020  1.090
 44Q  NAV  H20  single    0.860  0.020  1.020
 44Q  NAW  H21  single    0.890  0.020  1.040
 44Q  CAN  H22  single    0.970  0.020  1.090
 44Q  CAN  H23  single    0.970  0.020  1.090
 44Q  CBE  H24  single    0.970  0.020  1.090
 44Q  CAL  H25  single    0.970  0.020  1.090
 44Q  CAL  H26  single    0.970  0.020  1.090
 44Q  CAM  H27  single    0.970  0.020  1.090
 44Q  CBG  H28  single    0.970  0.020  1.090
 44Q  O1   H29  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
 44Q  H1   C2   N1   115.44  3.000
 44Q  H1   C2   N3   116.20  3.000
 44Q  N1   C2   N3   128.36  3.000
 44Q  N3   C4   N9   128.20  3.000
 44Q  N3   C4   C5   126.56  3.000
 44Q  N9   C4   C5   105.23  3.000
 44Q  C6   C5   N7   132.97  3.000
 44Q  C6   C5   C4   116.23  3.000
 44Q  N7   C5   C4   110.79  3.000
 44Q  H4   C8   N7   124.50  3.000
 44Q  H4   C8   N9   122.04  3.000
 44Q  N7   C8   N9   113.46  3.000
 44Q  H5   CBI  CBH  108.89  3.000
 44Q  H5   CBI  CBF  111.94  3.000
 44Q  CBH  CBI  CBF  108.58  3.000
 44Q  H5   CBI  NAU  111.48  3.000
 44Q  CBF  CBI  NAU  102.73  3.000
 44Q  CBH  CBI  NAU  113.12  3.000
 44Q  H6   NAU  CBA  119.76  3.000
 44Q  H6   NAU  CBI  121.84  3.000
 44Q  CBA  NAU  CBI  113.26  3.000
 44Q  NAT  CBA  OAC  126.56  3.000
 44Q  NAT  CBA  NAU  107.18  3.000
 44Q  OAC  CBA  NAU  126.26  3.000
 44Q  H7   NAT  CBF  123.08  3.000
 44Q  H7   NAT  CBA  121.98  3.000
 44Q  CBF  NAT  CBA  114.03  3.000
 44Q  H8   CBF  CAO  109.13  3.000
 44Q  H8   CBF  NAT  110.97  3.000
 44Q  CAO  CBF  NAT  113.63  3.000
 44Q  H8   CBF  CBI  111.78  3.000
 44Q  CAO  CBF  CBI  108.93  3.000
 44Q  NAT  CBF  CBI  102.26  3.000
 44Q  H10  CAO  H9   108.05  3.000
 44Q  H10  CAO  SAY  110.29  3.000
 44Q  H9   CAO  SAY  109.71  3.000
 44Q  H10  CAO  CBF  112.12  3.000
 44Q  H9   CAO  CBF  110.18  3.000
 44Q  SAY  CAO  CBF  106.48  3.000
 44Q  CBH  SAY  CAO   89.10  3.000
 44Q  H11  CBH  CAK  108.97  3.000
 44Q  H11  CBH  SAY  107.62  3.000
 44Q  CAK  CBH  SAY  112.87  3.000
 44Q  H11  CBH  CBI  107.52  3.000
 44Q  SAY  CBH  CBI  104.62  3.000
 44Q  CAK  CBH  CBI  114.87  3.000
 44Q  H13  CAK  H12  106.33  3.000
 44Q  H13  CAK  CAI  109.10  3.000
 44Q  H12  CAK  CAI  110.08  3.000
 44Q  H13  CAK  CBH  108.00  3.000
 44Q  H12  CAK  CBH  110.00  3.000
 44Q  CAI  CAK  CBH  113.09  3.000
 44Q  H15  CAI  H14  106.24  3.000
 44Q  H15  CAI  CAH  109.45  3.000
 44Q  H14  CAI  CAH  109.41  3.000
 44Q  H15  CAI  CAK  110.05  3.000
 44Q  H14  CAI  CAK  109.18  3.000
 44Q  CAH  CAI  CAK  112.33  3.000
 44Q  H17  CAH  H16  106.38  3.000
 44Q  H17  CAH  CAJ  109.76  3.000
 44Q  H16  CAH  CAJ  110.02  3.000
 44Q  H17  CAH  CAI  109.18  3.000
 44Q  H16  CAH  CAI  109.79  3.000
 44Q  CAJ  CAH  CAI  111.57  3.000
 44Q  H19  CAJ  H18  105.72  3.000
 44Q  H19  CAJ  CAZ  106.94  3.000
 44Q  H18  CAJ  CAZ  109.67  3.000
 44Q  H19  CAJ  CAH  110.35  3.000
 44Q  H18  CAJ  CAH  110.31  3.000
 44Q  CAZ  CAJ  CAH  113.52  3.000
 44Q  NAV  CAZ  OAB  121.43  3.000
 44Q  OAB  CAZ  CAJ  124.80  3.000
 44Q  NAV  CAZ  CAJ  113.76  3.000
 44Q  H20  NAV  SBK  115.99  3.000
 44Q  H20  NAV  CAZ  120.58  3.000
 44Q  SBK  NAV  CAZ  123.19  3.000
 44Q  NAW  SBK  OAE  107.30  3.000
 44Q  NAW  SBK  OAD  108.45  3.000
 44Q  OAE  SBK  OAD  121.01  3.000
 44Q  NAW  SBK  NAV  106.91  3.000
 44Q  OAD  SBK  NAV  103.13  3.000
 44Q  OAE  SBK  NAV  109.27  3.000
 44Q  H21  NAW  CAN  117.08  3.000
 44Q  H21  NAW  SBK  113.44  3.000
 44Q  CAN  NAW  SBK  120.09  3.000
 44Q  H23  CAN  H22  106.89  3.000
 44Q  H23  CAN  CBE  108.58  3.000
 44Q  H22  CAN  CBE  109.47  3.000
 44Q  H23  CAN  NAW  109.62  3.000
 44Q  H22  CAN  NAW  110.65  3.000
 44Q  CBE  CAN  NAW  111.51  3.000
 44Q  H24  CBE  CAL  110.21  3.000
 44Q  H24  CBE  OAX  108.86  3.000
 44Q  CAL  CBE  OAX  105.04  3.000
 44Q  H24  CBE  CAN  109.37  3.000
 44Q  OAX  CBE  CAN  109.82  3.000
 44Q  CAL  CBE  CAN  113.38  3.000
 44Q  CBG  OAX  CBE  111.17  3.000
 44Q  H26  CAL  H25  107.16  3.000
 44Q  H26  CAL  CAM  112.87  3.000
 44Q  H25  CAL  CAM  110.78  3.000
 44Q  H26  CAL  CBE  112.88  3.000
 44Q  H25  CAL  CBE  111.24  3.000
 44Q  CAM  CAL  CBE  101.95  3.000
 44Q  H27  CAM  O1   111.89  3.000
 44Q  H27  CAM  CBG  111.50  3.000
 44Q  O1   CAM  CBG  106.10  3.000
 44Q  H27  CAM  CAL  112.66  3.000
 44Q  CBG  CAM  CAL  101.74  3.000
 44Q  O1   CAM  CAL  112.32  3.000
 44Q  H28  CBG  N9   106.13  3.000
 44Q  H28  CBG  CAM  110.82  3.000
 44Q  N9   CBG  CAM  112.69  3.000
 44Q  H28  CBG  OAX  111.19  3.000
 44Q  N9   CBG  OAX  109.14  3.000
 44Q  CAM  CBG  OAX  106.93  3.000
 44Q  CBG  N9   C8   128.27  3.000
 44Q  C8   N9   C4   106.16  3.000
 44Q  CBG  N9   C4   125.57  3.000
 44Q  C8   N7   C5   104.36  3.000
 44Q  C4   N3   C2   111.69  3.000
 44Q  C6   N1   C2   119.22  3.000
 44Q  N1   C6   N6   119.38  3.000
 44Q  N6   C6   C5   122.68  3.000
 44Q  N1   C6   C5   117.94  3.000
 44Q  H29  O1   CAM  108.45  3.000
 44Q  H3   N6   H2   118.12  3.000
 44Q  H3   N6   C6   120.20  3.000
 44Q  H2   N6   C6   121.06  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
 44Q  CONST_01  N9   C4   N3   C2    180.00   0.0  0
 44Q  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 44Q  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 44Q  CONST_04  N7   C8   N9   C4      0.00   0.0  0
 44Q  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 44Q  CONST_06  C8   N7   C5   C4      0.00   0.0  0
 44Q  CONST_07  N1   C6   C5   C4      0.00   0.0  0
 44Q  CONST_08  C8   N9   C4   C5      0.00   0.0  0
 44Q  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 44Q  CONST_10  N3   C4   N9   C8    180.00   0.0  0
 44Q  CONST_11  C6   C5   N7   C8    180.00   0.0  0
 44Q  CONST_12  N7   C5   C4   N9      0.00   0.0  0
 44Q  CONST_13  C6   C5   C4   N9    180.00   0.0  0
 44Q  CONST_14  N3   C4   C5   N7    180.00   0.0  0
 44Q  CONST_15  N1   C6   C5   N7    180.00   0.0  0
 44Q  CONST_16  C6   C5   C4   N3      0.00   0.0  0
 44Q  CONST_17  C6   N1   C2   N3      0.00   0.0  0
 44Q  CONST_18  CBG  N9   C4   C5    180.00   0.0  0
 44Q  CONST_19  N3   C4   N9   CBG     0.00   0.0  0
 44Q  CONST_20  N7   C8   N9   CBG   180.00   0.0  0
 44Q  CONST_21  NAT  CBA  NAU  CBI     0.00   0.0  0
 44Q  CONST_22  CBF  NAT  CBA  NAU     0.00   0.0  0
 44Q  CONST_23  N6   C6   N1   C2    180.00   0.0  0
 44Q  CONST_24  N6   C6   C5   C4    180.00   0.0  0
 44Q  CONST_25  N7   C5   C6   N6      0.00   0.0  0
 44Q  CONST_26  OAC  CBA  NAU  CBI   180.00   0.0  0
 44Q  CONST_27  CBF  NAT  CBA  OAC   180.00   0.0  0
 44Q  CONST_28  H4   C8   N9   C4    180.00   0.0  0
 44Q  CONST_29  H1   C2   N3   C4    180.00   0.0  0
 44Q  CONST_30  H7   NAT  CBA  NAU   180.00   0.0  0
 44Q  CONST_32  H2   N6   C6   C5      0.00   0.0  0
 44Q  CONST_33  H3   N6   C6   C5    180.00   0.0  0
 44Q  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 44Q  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 44Q  CONST_36  H20  NAV  CAZ  CAJ     0.00   0.0  0
 44Q  Var_01    H9   CAO  SAY  CBH   -79.22  30.0  1
 44Q  Var_02    CAH  CAI  CAK  CBH  -173.90  30.0  1
 44Q  Var_03    CBE  CAN  NAW  SBK  -136.73  30.0  3
 44Q  Var_04    CAJ  CAH  CAI  CAK   177.73  30.0  1
 44Q  Var_05    CAZ  CAJ  CAH  CAI  -177.31  30.0  2
 44Q  Var_06    NAV  CAZ  CAJ  CAH   157.73  30.0  1
 44Q  Var_07    OAE  SBK  NAV  CAZ   -51.45  30.0  1
 44Q  Var_08    CAN  NAW  SBK  NAV    62.81  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
 44Q  chir_01  CBI  NAU  CBH  CBF  positiv
 44Q  chir_02  CBF  NAT  CBI  CAO  positiv
 44Q  chir_03  CBH  SAY  CAK  CBI  negativ
 44Q  chir_04  CBE  CAN  CAL  OAX  positiv
 44Q  chir_05  CAM  O1   CBG  CAL  negativ
 44Q  chir_06  CBG  OAX  N9   CAM  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
 44Q  plan-1  CAJ  0.020
 44Q  plan-1  CAZ  0.020
 44Q  plan-1  OAB  0.020
 44Q  plan-1  NAV  0.020
 44Q  plan-1  SBK  0.020
 44Q  plan-1  H20  0.020
 44Q  plan-2  C6   0.020
 44Q  plan-2  H2   0.020
 44Q  plan-2  H3   0.020
 44Q  plan-2  N6   0.020
 44Q  plan-3  C2   0.020
 44Q  plan-3  C4   0.020
 44Q  plan-3  C5   0.020
 44Q  plan-3  C8   0.020
 44Q  plan-3  CBG  0.020
 44Q  plan-3  N9   0.020
 44Q  plan-3  N7   0.020
 44Q  plan-3  N3   0.020
 44Q  plan-3  N1   0.020
 44Q  plan-3  C6   0.020
 44Q  plan-3  H1   0.020
 44Q  plan-3  H4   0.020
 44Q  plan-3  N6   0.020
 44Q  plan-4  CBI  0.020
 44Q  plan-4  NAU  0.020
 44Q  plan-4  CBA  0.020
 44Q  plan-4  OAC  0.020
 44Q  plan-4  NAT  0.020
 44Q  plan-4  CBF  0.020
 44Q  plan-4  H6   0.020
 44Q  plan-4  H7   0.020

