# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 05:47:46 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(O)[C@H](O)[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n4cnc5c(N)ncnc45
#
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
 44N  44N  2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine  ligand  69  39  .  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_44N
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
 44N  C2   C  CR16  0   0.036   0.0111  -3.4382   0.0719
 44N  C5   C  CR56  0   0.022   0.2049  -1.5255  -1.7483
 44N  C4   C  CR56  0   0.486   0.9470  -1.5629  -0.5790
 44N  N3   N  N     0  -0.452   0.8900  -2.4962   0.3677
 44N  C8   C  CR15  0   0.101   1.4246   0.1975  -1.7832
 44N  N1   N  N     0  -0.471  -0.7651  -3.5346  -1.0050
 44N  C6   C  CR6   0   0.467  -0.6987  -2.5862  -1.9460
 44N  CBI  C  CR15  0  -0.069  -4.0752  -2.9752   0.3476
 44N  NAU  N  NR15  0  -0.659  -4.2412  -2.9196   1.7782
 44N  CBA  C  CR5   0   0.644  -5.4342  -3.4216   2.2034
 44N  OAC  O  O     0  -0.529  -5.7787  -3.5810   3.3647
 44N  NAT  N  NR15  0  -0.660  -6.1672  -3.6976   1.0977
 44N  CBF  C  CR15  0  -0.050  -5.4602  -3.4997  -0.1392
 44N  CAO  C  CH2   0  -0.564  -6.1044  -2.4350  -1.0312
 44N  SAY  S  S2    0  -0.020  -5.4712  -0.8443  -0.4432
 44N  CBH  C  CH1   0  -0.372  -3.8199  -1.6036  -0.2901
 44N  CAK  C  CH2   0  -0.433  -2.8335  -0.7261   0.4569
 44N  CAI  C  CH2   0  -0.421  -2.4962   0.5634  -0.2819
 44N  CAH  C  CH2   0  -0.424  -1.3921   1.3503   0.4107
 44N  CAJ  C  CH2   0  -0.596  -1.0045   2.5846  -0.3899
 44N  CAZ  C  C     0   0.613   0.1067   3.3790   0.2422
 44N  OAB  O  O     0  -0.419   0.3431   3.4201   1.4227
 44N  NAV  N  NC1   0  -0.843   0.8544   4.1021  -0.6750
 44N  SBK  S  S     0   1.614   2.0932   5.1278  -0.2630
 44N  OAD  O  OS    0  -0.632   2.5719   5.6530  -1.5179
 44N  OAE  O  OS    0  -0.608   1.7114   6.0013   0.8102
 44N  OAW  O  OC2   0  -0.568   3.1660   4.1545   0.3763
 44N  CAN  C  CH2   0  -0.202   3.8256   3.1835  -0.4642
 44N  CBE  C  CH1   0   0.013   3.9434   1.8953   0.3055
 44N  OAX  O  O2    0  -0.489   2.6530   1.3462   0.5258
 44N  CAL  C  CH1   0  -0.013   4.7003   0.8211  -0.4689
 44N  OAL  O  OH1   0  -0.653   6.0786   0.9619  -0.2870
 44N  CAM  C  CT    0   0.128   4.1270  -0.4660   0.1504
 44N  OAM  O  OH1   0  -0.668   4.6852  -0.6507   1.4304
 44N  C8Q  C  CH3   0  -0.687   4.3054  -1.6968  -0.7180
 44N  CBG  C  CH1   0   0.201   2.6684  -0.0502   0.4184
 44N  N9   N  NR5   0  -0.534   1.7314  -0.4452  -0.6143
 44N  N7   N  N     0  -0.445   0.5177  -0.4143  -2.4862
 44N  N6   N  NH2   0  -0.820  -1.4914  -2.6676  -3.0160
 44N  H1   H  HCR6  0   0.258  -0.0950  -4.2382   0.7963
 44N  H2   H  HCR5  0   0.291   1.8923   1.1263  -2.0706
 44N  H4   H  HNR5  0   0.396  -3.4560  -2.8904   2.4059
 44N  H5   H  HNR5  0   0.400  -7.0618  -4.1539   1.1516
 44N  H6   H  HCR5  0   0.280  -5.3690  -4.4359  -0.6954
 44N  H7   H  HCH2  0   0.272  -5.8126  -2.5845  -2.0723
 44N  H8   H  HCH2  0   0.289  -7.1920  -2.4576  -0.9755
 44N  H9   H  HCH1  0   0.273  -3.4481  -1.7764  -1.3057
 44N  H10  H  HCH2  0   0.240  -3.2194  -0.4982   1.4539
 44N  H11  H  HCH2  0   0.236  -1.9112  -1.2988   0.6034
 44N  H12  H  HCH2  0   0.221  -2.1841   0.3226  -1.3033
 44N  H13  H  HCH2  0   0.231  -3.3891   1.1901  -0.3710
 44N  H14  H  HCH2  0   0.242  -1.7131   1.6363   1.4142
 44N  H15  H  HCH2  0   0.229  -0.5151   0.7091   0.5350
 44N  H16  H  HCH2  0   0.263  -0.7288   2.2994  -1.4082
 44N  H17  H  HCH2  0   0.299  -1.8622   3.2595  -0.4889
 44N  H18  H  HNC1  0   0.455   0.6104   4.0868  -1.6583
 44N  H19  H  HCH2  0   0.253   3.2762   3.0257  -1.3957
 44N  H20  H  HCH2  0   0.287   4.8161   3.5650  -0.7131
 44N  H21  H  HCH1  0   0.266   4.4436   2.0844   1.2632
 44N  H22  H  HCH1  0   0.247   4.4318   0.8670  -1.5337
 44N  H23  H  HOH1  0   0.471   6.5397   0.5553  -1.0274
 44N  H24  H  HOH1  0   0.451   5.6362  -0.4971   1.3647
 44N  H25  H  HCH3  0   0.252   5.3677  -1.9278  -0.8151
 44N  H26  H  HCH3  0   0.253   3.8151  -2.5660  -0.2792
 44N  H27  H  HCH3  0   0.236   3.9122  -1.5503  -1.7242
 44N  H28  H  HCH1  0   0.284   2.3138  -0.5205   1.3398
 44N  H29  H  HNH2  0   0.412  -1.4039  -2.0120  -3.7730
 44N  H30  H  HNH2  0   0.405  -2.0608  -3.4840  -3.1614
 44N  H3   H  HCR5  0   0.283  -3.2615  -3.6512   0.0690

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
 44N  OAE  SBK  deloc     1.435  0.020  1.435
 44N  OAD  SBK  deloc     1.442  0.020  1.442
 44N  SBK  OAW  single    1.583  0.020  1.583
 44N  SBK  NAV  single    1.660  0.020  1.660
 44N  OAW  CAN  single    1.444  0.020  1.444
 44N  OAL  CAL  single    1.397  0.020  1.397
 44N  NAV  CAZ  single    1.387  0.020  1.387
 44N  OAM  CAM  single    1.409  0.020  1.409
 44N  CBE  CAN  single    1.505  0.020  1.505
 44N  CBE  CAL  single    1.525  0.020  1.525
 44N  CBE  OAX  single    1.420  0.020  1.420
 44N  CAL  CAM  single    1.539  0.020  1.539
 44N  CAZ  OAB  double    1.205  0.020  1.205
 44N  CAZ  CAJ  single    1.505  0.020  1.505
 44N  OAX  CBG  single    1.401  0.020  1.401
 44N  CAM  CBG  single    1.540  0.020  1.540
 44N  CAM  C8Q  single    1.517  0.020  1.517
 44N  CAJ  CAH  single    1.521  0.020  1.521
 44N  CBG  N9   single    1.449  0.020  1.449
 44N  CAH  CAI  single    1.522  0.020  1.522
 44N  N9   C4   aromatic  1.366  0.020  1.366
 44N  N9   C8   aromatic  1.369  0.020  1.369
 44N  N3   C4   aromatic  1.331  0.020  1.331
 44N  N3   C2   aromatic  1.322  0.020  1.322
 44N  C4   C5   aromatic  1.385  0.020  1.385
 44N  CAI  CAK  single    1.524  0.020  1.524
 44N  C8   N7   aromatic  1.300  0.020  1.300
 44N  C2   N1   aromatic  1.331  0.020  1.331
 44N  C5   N7   aromatic  1.370  0.020  1.370
 44N  C5   C6   aromatic  1.407  0.020  1.407
 44N  CAK  CBH  single    1.517  0.020  1.517
 44N  N1   C6   aromatic  1.338  0.020  1.338
 44N  NAU  CBI  single    1.441  0.020  1.441
 44N  NAU  CBA  single    1.362  0.020  1.362
 44N  C6   N6   single    1.334  0.020  1.334
 44N  CBI  CBH  single    1.534  0.020  1.534
 44N  CBI  CBF  single    1.559  0.020  1.559
 44N  CBH  SAY  single    1.824  0.020  1.824
 44N  CBA  OAC  double    1.222  0.020  1.222
 44N  CBA  NAT  single    1.355  0.020  1.355
 44N  CBF  NAT  single    1.438  0.020  1.438
 44N  CBF  CAO  single    1.531  0.020  1.531
 44N  SAY  CAO  single    1.810  0.020  1.810
 44N  C2   H1   single    0.930  0.020  1.080
 44N  C8   H2   single    0.930  0.020  1.080
 44N  CBI  H3   single    0.970  0.020  1.090
 44N  NAU  H4   single    0.890  0.020  1.040
 44N  NAT  H5   single    0.860  0.020  1.020
 44N  CBF  H6   single    0.970  0.020  1.090
 44N  CAO  H7   single    0.970  0.020  1.090
 44N  CAO  H8   single    0.970  0.020  1.090
 44N  CBH  H9   single    0.970  0.020  1.090
 44N  CAK  H10  single    0.970  0.020  1.090
 44N  CAK  H11  single    0.970  0.020  1.090
 44N  CAI  H12  single    0.970  0.020  1.090
 44N  CAI  H13  single    0.970  0.020  1.090
 44N  CAH  H14  single    0.970  0.020  1.090
 44N  CAH  H15  single    0.970  0.020  1.090
 44N  CAJ  H16  single    0.970  0.020  1.090
 44N  CAJ  H17  single    0.970  0.020  1.090
 44N  NAV  H18  single    0.860  0.020  1.020
 44N  CAN  H19  single    0.970  0.020  1.090
 44N  CAN  H20  single    0.970  0.020  1.090
 44N  CBE  H21  single    0.970  0.020  1.090
 44N  CAL  H22  single    0.970  0.020  1.090
 44N  OAL  H23  single    0.850  0.020  0.980
 44N  OAM  H24  single    0.850  0.020  0.980
 44N  C8Q  H25  single    0.970  0.020  1.090
 44N  C8Q  H26  single    0.970  0.020  1.090
 44N  C8Q  H27  single    0.970  0.020  1.090
 44N  CBG  H28  single    0.970  0.020  1.090
 44N  N6   H29  single    0.860  0.020  1.020
 44N  N6   H30  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
 44N  H1   C2   N1   115.47  3.000
 44N  H1   C2   N3   116.18  3.000
 44N  N1   C2   N3   128.35  3.000
 44N  N7   C5   C6   133.02  3.000
 44N  C6   C5   C4   116.24  3.000
 44N  N7   C5   C4   110.73  3.000
 44N  N9   C4   N3   128.09  3.000
 44N  N3   C4   C5   126.61  3.000
 44N  N9   C4   C5   105.29  3.000
 44N  C4   N3   C2   111.66  3.000
 44N  H2   C8   N7   124.29  3.000
 44N  H2   C8   N9   122.32  3.000
 44N  N7   C8   N9   113.39  3.000
 44N  C6   N1   C2   119.27  3.000
 44N  N6   C6   N1   119.44  3.000
 44N  N6   C6   C5   122.69  3.000
 44N  N1   C6   C5   117.86  3.000
 44N  H3   CBI  CBH  108.84  3.000
 44N  H3   CBI  CBF  111.93  3.000
 44N  CBH  CBI  CBF  108.59  3.000
 44N  H3   CBI  NAU  111.24  3.000
 44N  CBF  CBI  NAU  102.74  3.000
 44N  CBH  CBI  NAU  113.41  3.000
 44N  H4   NAU  CBA  119.98  3.000
 44N  H4   NAU  CBI  122.05  3.000
 44N  CBA  NAU  CBI  113.36  3.000
 44N  NAT  CBA  OAC  126.62  3.000
 44N  NAT  CBA  NAU  107.11  3.000
 44N  OAC  CBA  NAU  126.27  3.000
 44N  H5   NAT  CBF  123.07  3.000
 44N  H5   NAT  CBA  122.00  3.000
 44N  CBF  NAT  CBA  114.07  3.000
 44N  H6   CBF  CAO  109.54  3.000
 44N  H6   CBF  NAT  111.15  3.000
 44N  CAO  CBF  NAT  112.95  3.000
 44N  H6   CBF  CBI  111.90  3.000
 44N  CAO  CBF  CBI  108.77  3.000
 44N  NAT  CBF  CBI  102.38  3.000
 44N  H8   CAO  H7   108.23  3.000
 44N  H8   CAO  SAY  110.55  3.000
 44N  H7   CAO  SAY  109.67  3.000
 44N  H8   CAO  CBF  112.08  3.000
 44N  H7   CAO  CBF  110.36  3.000
 44N  SAY  CAO  CBF  105.94  3.000
 44N  CBH  SAY  CAO   88.75  3.000
 44N  H9   CBH  CAK  109.10  3.000
 44N  H9   CBH  SAY  107.17  3.000
 44N  CAK  CBH  SAY  112.91  3.000
 44N  H9   CBH  CBI  107.51  3.000
 44N  SAY  CBH  CBI  104.86  3.000
 44N  CAK  CBH  CBI  114.88  3.000
 44N  H11  CAK  H10  106.52  3.000
 44N  H11  CAK  CAI  108.71  3.000
 44N  H10  CAK  CAI  110.12  3.000
 44N  H11  CAK  CBH  108.11  3.000
 44N  H10  CAK  CBH  109.89  3.000
 44N  CAI  CAK  CBH  113.24  3.000
 44N  H13  CAI  H12  106.41  3.000
 44N  H13  CAI  CAH  109.44  3.000
 44N  H12  CAI  CAH  109.35  3.000
 44N  H13  CAI  CAK  110.08  3.000
 44N  H12  CAI  CAK  109.22  3.000
 44N  CAH  CAI  CAK  112.17  3.000
 44N  H15  CAH  H14  106.56  3.000
 44N  H15  CAH  CAJ  109.34  3.000
 44N  H14  CAH  CAJ  110.24  3.000
 44N  H15  CAH  CAI  109.29  3.000
 44N  H14  CAH  CAI  109.90  3.000
 44N  CAJ  CAH  CAI  111.39  3.000
 44N  H17  CAJ  H16  105.91  3.000
 44N  H17  CAJ  CAZ  106.90  3.000
 44N  H16  CAJ  CAZ  110.05  3.000
 44N  H17  CAJ  CAH  110.35  3.000
 44N  H16  CAJ  CAH  110.05  3.000
 44N  CAZ  CAJ  CAH  113.28  3.000
 44N  NAV  CAZ  OAB  121.64  3.000
 44N  OAB  CAZ  CAJ  125.06  3.000
 44N  NAV  CAZ  CAJ  113.30  3.000
 44N  H18  NAV  SBK  115.45  3.000
 44N  H18  NAV  CAZ  120.28  3.000
 44N  SBK  NAV  CAZ  124.08  3.000
 44N  OAW  SBK  OAE  104.62  3.000
 44N  OAW  SBK  OAD  110.51  3.000
 44N  OAE  SBK  OAD  121.15  3.000
 44N  OAW  SBK  NAV  103.06  3.000
 44N  OAD  SBK  NAV  104.87  3.000
 44N  OAE  SBK  NAV  111.28  3.000
 44N  CAN  OAW  SBK  119.20  3.000
 44N  H20  CAN  H19  108.22  3.000
 44N  H20  CAN  CBE  110.19  3.000
 44N  H19  CAN  CBE  110.59  3.000
 44N  H20  CAN  OAW  108.22  3.000
 44N  H19  CAN  OAW  111.33  3.000
 44N  CBE  CAN  OAW  108.27  3.000
 44N  H21  CBE  CAL  109.78  3.000
 44N  H21  CBE  OAX  110.23  3.000
 44N  CAL  CBE  OAX  104.92  3.000
 44N  H21  CBE  CAN  109.55  3.000
 44N  OAX  CBE  CAN  109.83  3.000
 44N  CAL  CBE  CAN  112.45  3.000
 44N  CBG  OAX  CBE  111.33  3.000
 44N  H22  CAL  CAM  109.50  3.000
 44N  H22  CAL  OAL  111.28  3.000
 44N  CAM  CAL  OAL  113.53  3.000
 44N  H22  CAL  CBE  109.95  3.000
 44N  CAM  CAL  CBE  101.52  3.000
 44N  OAL  CAL  CBE  110.63  3.000
 44N  H23  OAL  CAL  109.26  3.000
 44N  CBG  CAM  C8Q  115.47  3.000
 44N  C8Q  CAM  OAM  111.54  3.000
 44N  CBG  CAM  OAM  104.62  3.000
 44N  C8Q  CAM  CAL  113.85  3.000
 44N  CBG  CAM  CAL  101.37  3.000
 44N  OAM  CAM  CAL  109.13  3.000
 44N  H24  OAM  CAM  107.91  3.000
 44N  H27  C8Q  H26  108.45  3.000
 44N  H27  C8Q  H25  107.30  3.000
 44N  H26  C8Q  H25  107.74  3.000
 44N  H27  C8Q  CAM  112.14  3.000
 44N  H26  C8Q  CAM  111.32  3.000
 44N  H25  C8Q  CAM  109.70  3.000
 44N  H28  CBG  N9   105.87  3.000
 44N  H28  CBG  CAM  109.74  3.000
 44N  N9   CBG  CAM  114.50  3.000
 44N  H28  CBG  OAX  111.14  3.000
 44N  N9   CBG  OAX  108.61  3.000
 44N  CAM  CBG  OAX  107.03  3.000
 44N  CBG  N9   C8   128.71  3.000
 44N  C8   N9   C4   106.12  3.000
 44N  CBG  N9   C4   125.16  3.000
 44N  C8   N7   C5   104.46  3.000
 44N  H30  N6   H29  118.02  3.000
 44N  H30  N6   C6   120.11  3.000
 44N  H29  N6   C6   120.83  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
 44N  CONST_01  N9   C4   N3   C2    180.00   0.0  0
 44N  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 44N  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 44N  CONST_04  C8   N9   C4   C5      0.00   0.0  0
 44N  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 44N  CONST_06  N7   C8   N9   C4      0.00   0.0  0
 44N  CONST_07  N1   C2   N3   C4      0.00   0.0  0
 44N  CONST_08  C8   N7   C5   C4      0.00   0.0  0
 44N  CONST_09  N1   C6   C5   C4      0.00   0.0  0
 44N  CONST_10  C8   N9   C4   N3    180.00   0.0  0
 44N  CONST_11  N7   C5   C4   N3    180.00   0.0  0
 44N  CONST_12  C6   C5   C4   N3      0.00   0.0  0
 44N  CONST_13  C6   N1   C2   N3      0.00   0.0  0
 44N  CONST_14  C6   C5   N7   C8    180.00   0.0  0
 44N  CONST_15  N7   C5   C6   N1    180.00   0.0  0
 44N  CONST_16  N9   C4   C5   C6    180.00   0.0  0
 44N  CONST_17  N7   C5   C4   N9      0.00   0.0  0
 44N  CONST_18  CBG  N9   C4   C5    180.00   0.0  0
 44N  CONST_19  CBG  N9   C4   N3      0.00   0.0  0
 44N  CONST_20  N7   C8   N9   CBG   180.00   0.0  0
 44N  CONST_21  NAT  CBA  NAU  CBI     0.00   0.0  0
 44N  CONST_22  CBF  NAT  CBA  NAU     0.00   0.0  0
 44N  CONST_23  N6   C6   N1   C2    180.00   0.0  0
 44N  CONST_24  N6   C6   C5   C4    180.00   0.0  0
 44N  CONST_25  N6   C6   C5   N7      0.00   0.0  0
 44N  CONST_26  OAC  CBA  NAU  CBI   180.00   0.0  0
 44N  CONST_27  CBF  NAT  CBA  OAC   180.00   0.0  0
 44N  CONST_28  H2   C8   N7   C5    180.00   0.0  0
 44N  CONST_29  H1   C2   N3   C4    180.00   0.0  0
 44N  CONST_30  H5   NAT  CBA  NAU   180.00   0.0  0
 44N  CONST_32  H29  N6   C6   C5      0.00   0.0  0
 44N  CONST_33  H30  N6   C6   C5    180.00   0.0  0
 44N  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 44N  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 44N  CONST_36  H18  NAV  CAZ  CAJ     0.00   0.0  0
 44N  Var_01    H7   CAO  SAY  CBH   -77.01  30.0  1
 44N  Var_02    CAH  CAI  CAK  CBH  -173.64  30.0  2
 44N  Var_03    CBE  CAN  OAW  SBK  -139.75  30.0  3
 44N  Var_04    CAJ  CAH  CAI  CAK   176.17  30.0  1
 44N  Var_05    CAZ  CAJ  CAH  CAI  -178.74  30.0  2
 44N  Var_06    NAV  CAZ  CAJ  CAH   153.05  30.0  2
 44N  Var_07    OAE  SBK  NAV  CAZ   -47.24  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
 44N  chir_01  CBI  NAU  CBH  CBF  positiv
 44N  chir_02  CBF  NAT  CBI  CAO  positiv
 44N  chir_03  CBH  SAY  CAK  CBI  negativ
 44N  chir_04  CBE  CAN  CAL  OAX  positiv
 44N  chir_05  CAL  OAL  CAM  CBE  negativ
 44N  chir_06  CAM  CAL  CBG  C8Q  negativ
 44N  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
 44N  plan-1  CAJ  0.020
 44N  plan-1  CAZ  0.020
 44N  plan-1  OAB  0.020
 44N  plan-1  NAV  0.020
 44N  plan-1  SBK  0.020
 44N  plan-1  H18  0.020
 44N  plan-2  C6   0.020
 44N  plan-2  N6   0.020
 44N  plan-2  H29  0.020
 44N  plan-2  H30  0.020
 44N  plan-3  C2   0.020
 44N  plan-3  C5   0.020
 44N  plan-3  C4   0.020
 44N  plan-3  N3   0.020
 44N  plan-3  C8   0.020
 44N  plan-3  N1   0.020
 44N  plan-3  C6   0.020
 44N  plan-3  CBG  0.020
 44N  plan-3  N9   0.020
 44N  plan-3  N7   0.020
 44N  plan-3  N6   0.020
 44N  plan-3  H1   0.020
 44N  plan-3  H2   0.020
 44N  plan-4  CBI  0.020
 44N  plan-4  NAU  0.020
 44N  plan-4  CBA  0.020
 44N  plan-4  OAC  0.020
 44N  plan-4  NAT  0.020
 44N  plan-4  CBF  0.020
 44N  plan-4  H4   0.020
 44N  plan-4  H5   0.020

