# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 07:44:16 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 2'-azido-2',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@@H](O)[C@H]3N=[N+]=[N-]
#
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
 44M  44M  2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine  ligand  68  40  .  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_44M
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
 44M  N2   N  N     -1  -0.208  -8.0368  -0.1743   0.8172
 44M  C4   C  CR56   0   0.489  -2.3590  -2.1097  -0.1147
 44M  C6   C  CR6    0   0.463  -0.5750  -3.5812   0.4230
 44M  CBI  C  CR15   0  -0.071   5.0436  -2.8066   0.4040
 44M  NAU  N  NR15   0  -0.657   5.1948  -2.9513  -1.0214
 44M  CBA  C  CR5    0   0.645   6.3684  -3.5438  -1.3819
 44M  OAC  O  O      0  -0.528   6.7048  -3.8477  -2.5160
 44M  NAT  N  NR15   0  -0.661   7.0843  -3.7328  -0.2477
 44M  CBF  C  CR15   0  -0.042   6.4303  -3.2677   0.9455
 44M  CAO  C  CH2    0  -0.569   7.1289  -2.0707   1.6011
 44M  SAY  S  S2     0  -0.019   6.4558  -0.5894   0.8067
 44M  CBH  C  CH1    0  -0.362   4.8039  -1.3568   0.8432
 44M  CAK  C  CH2    0  -0.431   3.7871  -0.6043   0.0069
 44M  CAI  C  CH2    0  -0.416   3.4504   0.7801   0.5486
 44M  CAH  C  CH2    0  -0.444   2.3141   1.4173  -0.2398
 44M  CAJ  C  CH2    0  -0.585   1.8799   2.7522   0.3453
 44M  CAZ  C  C      0   0.603   0.6753   3.3270  -0.3503
 44M  OAB  O  O      0  -0.449   0.2939   2.9913  -1.4525
 44M  NAV  N  NC1    0  -0.819  -0.0001   4.2812   0.3690
 44M  SBK  S  S      0   1.537  -1.3918   5.0364  -0.2007
 44M  OAD  O  OS     0  -0.648  -1.8820   5.7564   0.9523
 44M  OAE  O  OS     0  -0.630  -1.0892   5.7226  -1.4328
 44M  NAW  N  NC1    0  -0.742  -2.4519   3.8473  -0.5606
 44M  CAN  C  CH2    0  -0.296  -2.8235   2.9051   0.4878
 44M  CBE  C  CH1    0   0.009  -3.9308   1.9956   0.0031
 44M  OAX  O  O2     0  -0.496  -3.4932   1.2121  -1.1092
 44M  CAL  C  CH1    0   0.033  -4.3637   0.9907   1.0689
 44M  OAL  O  OH1    0  -0.653  -5.3770   1.5247   1.8590
 44M  CAM  C  CH1    0  -0.248  -4.7822  -0.2100   0.2102
 44M  CBG  C  CH1    0   0.212  -3.7454  -0.1444  -0.9062
 44M  N9   N  NR5    0  -0.560  -2.5009  -0.8128  -0.5261
 44M  C8   C  CR15   0   0.113  -1.2304  -0.3199  -0.6705
 44M  N7   N  N      0  -0.447  -0.3051  -1.1771  -0.3555
 44M  C5   C  CR56   0   0.009  -0.9919  -2.3067  -0.0024
 44M  N3   N  N      0  -0.461  -3.3059  -3.0149   0.1272
 44M  C2   C  CR16   0   0.045  -2.7948  -4.1706   0.5143
 44M  N1   N  N      0  -0.471  -1.5149  -4.4973   0.6739
 44M  N5   N  N      1   0.387  -7.0586  -0.0837   0.2750
 44M  N8Q  N  N      0  -0.365  -6.0702   0.0277  -0.4301
 44M  H3   H  HNR5   0   0.397   4.4030  -2.9889  -1.6406
 44M  H4   H  HNR5   0   0.401   8.0306  -4.0737  -0.2607
 44M  H5   H  HCR5   0   0.280   6.3318  -4.0722   1.6774
 44M  H6   H  HCH2   0   0.275   6.9083  -2.0459   2.6696
 44M  H7   H  HCH2   0   0.290   8.2108  -2.1089   1.4789
 44M  H8   H  HCH1   0   0.277   4.4670  -1.3776   1.8856
 44M  H9   H  HCH2   0   0.238   4.1386  -0.5255  -1.0252
 44M  H10  H  HCH2   0   0.235   2.8635  -1.1951  -0.0250
 44M  H11  H  HCH2   0   0.222   3.1623   0.6939   1.6013
 44M  H12  H  HCH2   0   0.227   4.3344   1.4246   0.5226
 44M  H13  H  HCH2   0   0.232   2.6170   1.5485  -1.2810
 44M  H14  H  HCH2   0   0.254   1.4705   0.7235  -0.2453
 44M  H15  H  HCH2   0   0.273   1.6645   2.6522   1.4129
 44M  H16  H  HCH2   0   0.294   2.6864   3.4899   0.2726
 44M  H17  H  HNC1   0   0.448   0.2812   4.5134   1.3141
 44M  H18  H  HNC1   0   0.421  -2.2370   3.4188  -1.4556
 44M  H19  H  HCH2   0   0.246  -1.9702   2.3092   0.8340
 44M  H20  H  HCH2   0   0.291  -3.2051   3.4605   1.3447
 44M  H21  H  HCH1   0   0.269  -4.7880   2.5992  -0.3131
 44M  H22  H  HCH1   0   0.256  -3.4958   0.6914   1.6706
 44M  H23  H  HOH1   0   0.470  -5.3786   1.0769   2.7106
 44M  H24  H  HCH1   0   0.326  -4.7724  -1.1574   0.7528
 44M  H25  H  HCH1   0   0.304  -4.1082  -0.5925  -1.8334
 44M  H26  H  HCR5   0   0.286  -1.0413   0.6796  -1.0279
 44M  H27  H  HCR6   0   0.255  -3.5080  -4.9586   0.7308
 44M  N6   N  NH2    0  -0.819   0.7110  -3.8965   0.5902
 44M  H2   H  HCR5   0   0.274   4.2342  -3.4378   0.7847
 44M  H28  H  HNH2   0   0.403   1.4323  -3.2452   0.3381
 44M  H29  H  HNH2   0   0.407   0.9782  -4.8357   0.8299

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
 44M  OAE  SBK  double    1.442  0.020  1.442
 44M  OAD  SBK  double    1.445  0.020  1.445
 44M  N2   N5   double    1.122  0.020  1.122
 44M  SBK  NAW  single    1.633  0.020  1.633
 44M  SBK  NAV  single    1.683  0.020  1.683
 44M  N5   N8Q  double    1.219  0.020  1.219
 44M  OAL  CAL  single    1.392  0.020  1.392
 44M  NAW  CAN  single    1.458  0.020  1.458
 44M  NAV  CAZ  single    1.373  0.020  1.373
 44M  CAN  CBE  single    1.513  0.020  1.513
 44M  CBE  CAL  single    1.528  0.020  1.528
 44M  CBE  OAX  single    1.429  0.020  1.429
 44M  N8Q  CAM  single    1.458  0.020  1.458
 44M  CAL  CAM  single    1.534  0.020  1.534
 44M  CAZ  OAB  double    1.214  0.020  1.214
 44M  CAZ  CAJ  single    1.505  0.020  1.505
 44M  OAX  CBG  single    1.395  0.020  1.395
 44M  CAM  CBG  single    1.525  0.020  1.525
 44M  CAJ  CAH  single    1.521  0.020  1.521
 44M  CBG  N9   single    1.463  0.020  1.463
 44M  CAH  CAI  single    1.523  0.020  1.523
 44M  N9   C4   aromatic  1.368  0.020  1.368
 44M  N9   C8   aromatic  1.370  0.020  1.370
 44M  N3   C4   aromatic  1.332  0.020  1.332
 44M  N3   C2   aromatic  1.322  0.020  1.322
 44M  C4   C5   aromatic  1.386  0.020  1.386
 44M  CAI  CAK  single    1.524  0.020  1.524
 44M  C8   N7   aromatic  1.300  0.020  1.300
 44M  C2   N1   aromatic  1.331  0.020  1.331
 44M  C5   N7   aromatic  1.368  0.020  1.368
 44M  C5   C6   aromatic  1.407  0.020  1.407
 44M  CAK  CBH  single    1.516  0.020  1.516
 44M  N1   C6   aromatic  1.336  0.020  1.336
 44M  NAU  CBI  single    1.441  0.020  1.441
 44M  NAU  CBA  single    1.363  0.020  1.363
 44M  C6   N6   single    1.335  0.020  1.335
 44M  CBI  CBH  single    1.534  0.020  1.534
 44M  CBI  CBF  single    1.558  0.020  1.558
 44M  CBH  SAY  single    1.822  0.020  1.822
 44M  OAC  CBA  double    1.221  0.020  1.221
 44M  CBA  NAT  single    1.354  0.020  1.354
 44M  CBF  NAT  single    1.438  0.020  1.438
 44M  CBF  CAO  single    1.533  0.020  1.533
 44M  SAY  CAO  single    1.811  0.020  1.811
 44M  CBI  H2   single    0.970  0.020  1.090
 44M  NAU  H3   single    0.890  0.020  1.040
 44M  NAT  H4   single    0.860  0.020  1.020
 44M  CBF  H5   single    0.970  0.020  1.090
 44M  CAO  H6   single    0.970  0.020  1.090
 44M  CAO  H7   single    0.970  0.020  1.090
 44M  CBH  H8   single    0.970  0.020  1.090
 44M  CAK  H9   single    0.970  0.020  1.090
 44M  CAK  H10  single    0.970  0.020  1.090
 44M  CAI  H11  single    0.970  0.020  1.090
 44M  CAI  H12  single    0.970  0.020  1.090
 44M  CAH  H13  single    0.970  0.020  1.090
 44M  CAH  H14  single    0.970  0.020  1.090
 44M  CAJ  H15  single    0.970  0.020  1.090
 44M  CAJ  H16  single    0.970  0.020  1.090
 44M  NAV  H17  single    0.860  0.020  1.020
 44M  NAW  H18  single    0.890  0.020  1.040
 44M  CAN  H19  single    0.970  0.020  1.090
 44M  CAN  H20  single    0.970  0.020  1.090
 44M  CBE  H21  single    0.970  0.020  1.090
 44M  CAL  H22  single    0.970  0.020  1.090
 44M  OAL  H23  single    0.850  0.020  0.980
 44M  CAM  H24  single    0.970  0.020  1.090
 44M  CBG  H25  single    0.970  0.020  1.090
 44M  C8   H26  single    0.930  0.020  1.080
 44M  C2   H27  single    0.930  0.020  1.080
 44M  N6   H28  single    0.860  0.020  1.020
 44M  N6   H29  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
 44M  N3   C4   C5   126.16  3.000
 44M  C5   C4   N9   105.16  3.000
 44M  N3   C4   N9   128.68  3.000
 44M  N6   C6   N1   119.49  3.000
 44M  N6   C6   C5   122.51  3.000
 44M  N1   C6   C5   118.00  3.000
 44M  H2   CBI  CBH  109.26  3.000
 44M  H2   CBI  CBF  111.50  3.000
 44M  CBH  CBI  CBF  108.62  3.000
 44M  H2   CBI  NAU  111.33  3.000
 44M  CBF  CBI  NAU  102.75  3.000
 44M  CBH  CBI  NAU  113.25  3.000
 44M  H3   NAU  CBA  119.91  3.000
 44M  H3   NAU  CBI  122.02  3.000
 44M  CBA  NAU  CBI  113.31  3.000
 44M  NAT  CBA  OAC  126.67  3.000
 44M  NAT  CBA  NAU  107.12  3.000
 44M  OAC  CBA  NAU  126.22  3.000
 44M  H4   NAT  CBF  123.24  3.000
 44M  H4   NAT  CBA  122.26  3.000
 44M  CBF  NAT  CBA  114.16  3.000
 44M  H5   CBF  CAO  109.25  3.000
 44M  H5   CBF  NAT  111.03  3.000
 44M  CAO  CBF  NAT  113.58  3.000
 44M  H5   CBF  CBI  111.75  3.000
 44M  CAO  CBF  CBI  108.85  3.000
 44M  NAT  CBF  CBI  102.24  3.000
 44M  H7   CAO  H6   108.14  3.000
 44M  H7   CAO  SAY  110.40  3.000
 44M  H6   CAO  SAY  109.62  3.000
 44M  H7   CAO  CBF  112.16  3.000
 44M  H6   CAO  CBF  110.14  3.000
 44M  SAY  CAO  CBF  106.36  3.000
 44M  CBH  SAY  CAO   89.07  3.000
 44M  H8   CBH  CAK  109.15  3.000
 44M  H8   CBH  SAY  107.81  3.000
 44M  CAK  CBH  SAY  112.83  3.000
 44M  H8   CBH  CBI  107.61  3.000
 44M  SAY  CBH  CBI  104.52  3.000
 44M  CAK  CBH  CBI  114.58  3.000
 44M  H10  CAK  H9   106.39  3.000
 44M  H10  CAK  CAI  108.27  3.000
 44M  H9   CAK  CAI  109.94  3.000
 44M  H10  CAK  CBH  108.26  3.000
 44M  H9   CAK  CBH  109.93  3.000
 44M  CAI  CAK  CBH  113.75  3.000
 44M  H12  CAI  H11  106.36  3.000
 44M  H12  CAI  CAH  110.12  3.000
 44M  H11  CAI  CAH  109.54  3.000
 44M  H12  CAI  CAK  110.37  3.000
 44M  H11  CAI  CAK  109.17  3.000
 44M  CAH  CAI  CAK  111.16  3.000
 44M  H14  CAH  H13  106.60  3.000
 44M  H14  CAH  CAJ  109.81  3.000
 44M  H13  CAH  CAJ  109.90  3.000
 44M  H14  CAH  CAI  108.25  3.000
 44M  H13  CAH  CAI  109.68  3.000
 44M  CAJ  CAH  CAI  112.41  3.000
 44M  H16  CAJ  H15  105.75  3.000
 44M  H16  CAJ  CAZ  107.54  3.000
 44M  H15  CAJ  CAZ  109.18  3.000
 44M  H16  CAJ  CAH  110.81  3.000
 44M  H15  CAJ  CAH  110.58  3.000
 44M  CAZ  CAJ  CAH  112.70  3.000
 44M  NAV  CAZ  OAB  120.90  3.000
 44M  OAB  CAZ  CAJ  124.45  3.000
 44M  NAV  CAZ  CAJ  114.65  3.000
 44M  H17  NAV  SBK  116.27  3.000
 44M  H17  NAV  CAZ  120.77  3.000
 44M  SBK  NAV  CAZ  122.79  3.000
 44M  NAW  SBK  OAE  107.11  3.000
 44M  NAW  SBK  OAD  108.57  3.000
 44M  OAE  SBK  OAD  121.04  3.000
 44M  NAW  SBK  NAV  106.54  3.000
 44M  OAD  SBK  NAV  103.54  3.000
 44M  OAE  SBK  NAV  109.22  3.000
 44M  H18  NAW  CAN  114.53  3.000
 44M  H18  NAW  SBK  111.36  3.000
 44M  CAN  NAW  SBK  118.53  3.000
 44M  H20  CAN  H19  107.52  3.000
 44M  H20  CAN  CBE  107.58  3.000
 44M  H19  CAN  CBE  110.12  3.000
 44M  H20  CAN  NAW  108.98  3.000
 44M  H19  CAN  NAW  112.32  3.000
 44M  CBE  CAN  NAW  110.17  3.000
 44M  H21  CBE  CAL  110.02  3.000
 44M  H21  CBE  OAX  108.50  3.000
 44M  CAL  CBE  OAX  105.61  3.000
 44M  H21  CBE  CAN  109.52  3.000
 44M  OAX  CBE  CAN  110.79  3.000
 44M  CAL  CBE  CAN  112.30  3.000
 44M  CBG  OAX  CBE  111.39  3.000
 44M  H22  CAL  CAM  108.01  3.000
 44M  H22  CAL  OAL  111.66  3.000
 44M  CAM  CAL  OAL  114.80  3.000
 44M  H22  CAL  CBE  109.74  3.000
 44M  CAM  CAL  CBE  101.63  3.000
 44M  OAL  CAL  CBE  110.49  3.000
 44M  H23  OAL  CAL  108.97  3.000
 44M  H24  CAM  N8Q  111.57  3.000
 44M  H24  CAM  CBG  113.27  3.000
 44M  N8Q  CAM  CBG  105.79  3.000
 44M  H24  CAM  CAL  113.48  3.000
 44M  CBG  CAM  CAL  100.99  3.000
 44M  N8Q  CAM  CAL  111.05  3.000
 44M  H25  CBG  N9   108.41  3.000
 44M  H25  CBG  CAM  112.22  3.000
 44M  N9   CBG  CAM  111.62  3.000
 44M  H25  CBG  OAX  109.62  3.000
 44M  N9   CBG  OAX  109.17  3.000
 44M  CAM  CBG  OAX  105.74  3.000
 44M  C8   N9   CBG  126.66  3.000
 44M  C8   N9   C4   106.05  3.000
 44M  CBG  N9   C4   126.84  3.000
 44M  H26  C8   N7   124.52  3.000
 44M  H26  C8   N9   122.07  3.000
 44M  N7   C8   N9   113.40  3.000
 44M  C5   N7   C8   104.45  3.000
 44M  N7   C5   C6   132.63  3.000
 44M  C6   C5   C4   116.46  3.000
 44M  N7   C5   C4   110.91  3.000
 44M  C2   N3   C4   111.87  3.000
 44M  H27  C2   N1   115.48  3.000
 44M  H27  C2   N3   116.07  3.000
 44M  N1   C2   N3   128.45  3.000
 44M  C2   N1   C6   119.06  3.000
 44M  N8Q  N5   N2   173.50  3.000
 44M  N5   N8Q  CAM  116.58  3.000
 44M  H29  N6   H28  118.35  3.000
 44M  H29  N6   C6   120.44  3.000
 44M  H28  N6   C6   120.50  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
 44M  CONST_01  N7   C8   N9   C4      0.00   0.0  0
 44M  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 44M  CONST_03  C8   N7   C5   C4      0.00   0.0  0
 44M  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 44M  CONST_05  N9   C4   C5   C6    180.00   0.0  0
 44M  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 44M  CONST_07  C8   N7   C5   C6    180.00   0.0  0
 44M  CONST_08  N3   C2   N1   C6      0.00   0.0  0
 44M  CONST_09  C2   N3   C4   N9    180.00   0.0  0
 44M  CONST_10  N7   C5   C4   N9      0.00   0.0  0
 44M  CONST_11  C5   N7   C8   N9      0.00   0.0  0
 44M  CONST_12  N3   C4   N9   C8    180.00   0.0  0
 44M  CONST_13  C5   C4   N9   C8      0.00   0.0  0
 44M  CONST_14  N3   C4   C5   N7    180.00   0.0  0
 44M  CONST_15  N1   C6   C5   N7    180.00   0.0  0
 44M  CONST_16  C2   N3   C4   C5      0.00   0.0  0
 44M  CONST_17  C2   N1   C6   C5      0.00   0.0  0
 44M  CONST_18  N3   C4   N9   CBG     0.00   0.0  0
 44M  CONST_19  C5   C4   N9   CBG   180.00   0.0  0
 44M  CONST_20  N7   C8   N9   CBG   180.00   0.0  0
 44M  CONST_21  NAT  CBA  NAU  CBI     0.00   0.0  0
 44M  CONST_22  CBF  NAT  CBA  NAU     0.00   0.0  0
 44M  CONST_23  N6   C6   C5   C4    180.00   0.0  0
 44M  CONST_24  N6   C6   C5   N7      0.00   0.0  0
 44M  CONST_25  N6   C6   N1   C2    180.00   0.0  0
 44M  CONST_26  OAC  CBA  NAU  CBI   180.00   0.0  0
 44M  CONST_27  CBF  NAT  CBA  OAC   180.00   0.0  0
 44M  CONST_28  H26  C8   N9   C4    180.00   0.0  0
 44M  CONST_29  H27  C2   N3   C4    180.00   0.0  0
 44M  CONST_30  H4   NAT  CBA  NAU   180.00   0.0  0
 44M  CONST_32  H28  N6   C6   C5      0.00   0.0  0
 44M  CONST_33  H29  N6   C6   C5    180.00   0.0  0
 44M  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 44M  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 44M  CONST_36  H17  NAV  CAZ  CAJ     0.00   0.0  0
 44M  Var_01    H6   CAO  SAY  CBH   -78.50  30.0  1
 44M  Var_02    CAH  CAI  CAK  CBH  -173.53  30.0  1
 44M  Var_03    CBE  CAN  NAW  SBK   173.16  30.0  3
 44M  Var_04    CAJ  CAH  CAI  CAK   175.43  30.0  1
 44M  Var_05    CAZ  CAJ  CAH  CAI  -174.69  30.0  2
 44M  Var_06    NAV  CAZ  CAJ  CAH   160.70  30.0  1
 44M  Var_07    OAE  SBK  NAV  CAZ   -59.87  30.0  1
 44M  Var_08    CAN  NAW  SBK  NAV    57.01  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
 44M  chir_01  CBI  NAU  CBH  CBF  positiv
 44M  chir_02  CBF  NAT  CBI  CAO  positiv
 44M  chir_03  CBH  SAY  CAK  CBI  negativ
 44M  chir_04  CBE  CAN  CAL  OAX  positiv
 44M  chir_05  CAL  OAL  CAM  CBE  negativ
 44M  chir_06  CAM  N8Q  CBG  CAL  negativ
 44M  chir_07  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
 44M  plan-1  N2   0.020
 44M  plan-1  CAL  0.020
 44M  plan-1  CAM  0.020
 44M  plan-1  CBG  0.020
 44M  plan-1  N5   0.020
 44M  plan-1  N8Q  0.020
 44M  plan-1  H24  0.020
 44M  plan-2  CAJ  0.020
 44M  plan-2  CAZ  0.020
 44M  plan-2  OAB  0.020
 44M  plan-2  NAV  0.020
 44M  plan-2  SBK  0.020
 44M  plan-2  H17  0.020
 44M  plan-3  C4   0.020
 44M  plan-3  C6   0.020
 44M  plan-3  CBG  0.020
 44M  plan-3  N9   0.020
 44M  plan-3  C8   0.020
 44M  plan-3  N7   0.020
 44M  plan-3  C5   0.020
 44M  plan-3  N3   0.020
 44M  plan-3  C2   0.020
 44M  plan-3  N1   0.020
 44M  plan-3  H26  0.020
 44M  plan-3  H27  0.020
 44M  plan-3  N6   0.020
 44M  plan-4  C6   0.020
 44M  plan-4  N6   0.020
 44M  plan-4  H28  0.020
 44M  plan-4  H29  0.020
 44M  plan-5  CBI  0.020
 44M  plan-5  NAU  0.020
 44M  plan-5  CBA  0.020
 44M  plan-5  OAC  0.020
 44M  plan-5  NAT  0.020
 44M  plan-5  CBF  0.020
 44M  plan-5  H3   0.020
 44M  plan-5  H4   0.020

