# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 01:32:52 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]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]3CC[C@@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3
#
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
 44K  44K  N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide  ligand  67  36  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_44K
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
 44K  CBI  C  C     0  -0.065   -7.3598   2.6565  -0.2523
 44K  NAU  N  NR15  0  -0.656   -7.9109   1.9723  -1.3941
 44K  CBA  C  CR5   0   0.642   -9.2722   1.9672  -1.4168
 44K  OAC  O  O     0  -0.529   -9.9792   1.5062  -2.2999
 44K  NAT  N  NR15  0  -0.661   -9.6939   2.5778  -0.2815
 44K  CBF  C  C     0  -0.045   -8.6263   2.9871   0.5929
 44K  CAO  C  CH2   0  -0.570   -8.5681   2.1941   1.9037
 44K  SAY  S  S2    0  -0.024   -7.5559   0.7298   1.5710
 44K  CBH  C  CR15  0  -0.361   -6.4283   1.7719   0.5867
 44K  CAK  C  CH2   0  -0.422   -5.4330   0.9619  -0.2225
 44K  CAI  C  CH2   0  -0.420   -4.4570   0.1630   0.6328
 44K  CAH  C  CH2   0  -0.418   -3.4457  -0.5982  -0.2145
 44K  CAJ  C  CH2   0  -0.589   -2.4915  -1.4123   0.6451
 44K  CAZ  C  C     0   0.601   -1.4582  -2.1616  -0.1539
 44K  OAB  O  O     0  -0.446   -1.2213  -1.9691  -1.3267
 44K  NAV  N  NC1   0  -0.823   -0.7562  -3.0966   0.5672
 44K  SBK  S  S     0   1.541    0.4261  -4.0767  -0.1215
 44K  OAD  O  OS    0  -0.654    0.9794  -4.7862   1.0107
 44K  OAE  O  OS    0  -0.637   -0.1574  -4.7909  -1.2324
 44K  NAW  N  NC1   0  -0.740    1.5719  -3.0923  -0.7233
 44K  CAN  C  CH2   0  -0.270    2.3090  -2.2097   0.1819
 44K  CBE  C  CH1   0  -0.297    3.3263  -1.4172  -0.6148
 44K  CAX  C  CH2   0  -0.429    4.1492  -0.4754   0.2598
 44K  CAL  C  CH2   0  -0.431    4.3737  -2.2836  -1.3468
 44K  CAM  C  CH2   0  -0.447    5.7020  -1.5064  -1.2709
 44K  CBG  C  CH1   0  -0.106    5.3287  -0.1541  -0.6517
 44K  N9   N  NR5   0  -0.513    6.4280   0.5233   0.0073
 44K  C8   C  CR15  0   0.102    7.1696   0.0690   1.0601
 44K  N7   N  N     0  -0.455    8.0863   0.9057   1.4546
 44K  C5   C  CR56  0  -0.011    7.9435   1.9788   0.6150
 44K  C4   C  CR56  0   0.477    6.9166   1.7601  -0.2915
 44K  N3   N  N     0  -0.457    6.5110   2.6000  -1.2431
 44K  C2   C  CR16  0   0.043    7.2134   3.7184  -1.2416
 44K  N1   N  N     0  -0.477    8.2171   4.0647  -0.4385
 44K  C6   C  CR6   0   0.455    8.6144   3.2112   0.5118
 44K  N6   N  NH2   0  -0.818    9.6227   3.5534   1.3158
 44K  H1   H  H     0   0.281   -6.8243   3.5613  -0.5543
 44K  H2   H  HNR5  0   0.399   -7.3903   1.8606  -2.2475
 44K  H3   H  HNR5  0   0.399  -10.6566   2.5483   0.0093
 44K  H4   H  H     0   0.278   -8.6951   4.0532   0.8197
 44K  H5   H  HCH2  0   0.275   -8.0966   2.7938   2.6841
 44K  H6   H  HCH2  0   0.289   -9.5577   1.9009   2.2523
 44K  H7   H  HCR5  0   0.275   -5.8881   2.4250   1.2812
 44K  H8   H  HCH2  0   0.234   -5.9692   0.2868  -0.8950
 44K  H9   H  HCH2  0   0.241   -4.8692   1.6547  -0.8570
 44K  H10  H  HCH2  0   0.224   -3.9314   0.8388   1.3154
 44K  H11  H  HCH2  0   0.224   -5.0077  -0.5427   1.2631
 44K  H12  H  HCH2  0   0.232   -3.9751  -1.2613  -0.9042
 44K  H13  H  HCH2  0   0.233   -2.8817   0.1070  -0.8294
 44K  H14  H  HCH2  0   0.288   -1.9559  -0.7587   1.3429
 44K  H15  H  HCH2  0   0.277   -3.0439  -2.1212   1.2685
 44K  H16  H  HNC1  0   0.445   -0.9468  -3.2428   1.5511
 44K  H17  H  HNC1  0   0.417    1.2811  -2.6586  -1.5937
 44K  H18  H  HCH2  0   0.254    1.6376  -1.5265   0.7136
 44K  H19  H  HCH2  0   0.260    2.8217  -2.8244   0.9228
 44K  H20  H  HCH1  0   0.257    2.7904  -0.8058  -1.3505
 44K  H21  H  HCH2  0   0.262    3.6021   0.4136   0.5752
 44K  H22  H  HCH2  0   0.239    4.4942  -0.9972   1.1587
 44K  H23  H  HCH2  0   0.241    4.4745  -3.2550  -0.8594
 44K  H24  H  HCH2  0   0.246    4.0716  -2.4789  -2.3751
 44K  H25  H  HCH2  0   0.245    6.4085  -2.0277  -0.6225
 44K  H26  H  HCH2  0   0.255    6.1836  -1.3857  -2.2409
 44K  H27  H  HCH1  0   0.279    4.9900   0.5243  -1.4368
 44K  H28  H  HCR5  0   0.296    6.9872  -0.8997   1.5017
 44K  H29  H  HCR6  0   0.250    6.9411   4.4560  -1.9894
 44K  H30  H  HNH2  0   0.402   10.0512   4.4591   1.2352
 44K  H31  H  HNH2  0   0.410    9.9278   2.9455   2.0551

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
 44K  CAO  SAY  single    1.811  0.020  1.811
 44K  CAO  CBF  single    1.533  0.020  1.533
 44K  SAY  CBH  single    1.824  0.020  1.824
 44K  NAT  CBF  single    1.439  0.020  1.439
 44K  NAT  CBA  single    1.356  0.020  1.356
 44K  N6   C6   single    1.334  0.020  1.334
 44K  CBF  CBI  single    1.558  0.020  1.558
 44K  OAC  CBA  double    1.222  0.020  1.222
 44K  CBA  NAU  single    1.361  0.020  1.361
 44K  CBH  CBI  single    1.534  0.020  1.534
 44K  CBH  CAK  single    1.517  0.020  1.517
 44K  C6   N1   aromatic  1.338  0.020  1.338
 44K  C6   C5   aromatic  1.407  0.020  1.407
 44K  CBI  NAU  single    1.441  0.020  1.441
 44K  N1   C2   aromatic  1.331  0.020  1.331
 44K  CAK  CAI  single    1.524  0.020  1.524
 44K  N7   C5   aromatic  1.370  0.020  1.370
 44K  N7   C8   aromatic  1.302  0.020  1.302
 44K  C5   C4   aromatic  1.387  0.020  1.387
 44K  C2   N3   aromatic  1.321  0.020  1.321
 44K  C8   N9   aromatic  1.366  0.020  1.366
 44K  CAI  CAH  single    1.523  0.020  1.523
 44K  C4   N3   aromatic  1.332  0.020  1.332
 44K  C4   N9   aromatic  1.363  0.020  1.363
 44K  N9   CBG  single    1.450  0.020  1.450
 44K  CAH  CAJ  single    1.521  0.020  1.521
 44K  CBG  CAM  single    1.533  0.020  1.533
 44K  CBG  CAX  single    1.525  0.020  1.525
 44K  CAJ  CAZ  single    1.506  0.020  1.506
 44K  CAM  CAL  single    1.541  0.020  1.541
 44K  CAX  CBE  single    1.526  0.020  1.526
 44K  OAB  CAZ  double    1.212  0.020  1.212
 44K  CAL  CBE  single    1.544  0.020  1.544
 44K  CAZ  NAV  single    1.374  0.020  1.374
 44K  CBE  CAN  single    1.516  0.020  1.516
 44K  CAN  NAW  single    1.463  0.020  1.463
 44K  NAV  SBK  single    1.683  0.020  1.683
 44K  NAW  SBK  single    1.626  0.020  1.626
 44K  SBK  OAD  double    1.446  0.020  1.446
 44K  SBK  OAE  double    1.444  0.020  1.444
 44K  CBI  H1   single    0.970  0.020  1.090
 44K  NAU  H2   single    0.890  0.020  1.040
 44K  NAT  H3   single    0.860  0.020  1.020
 44K  CBF  H4   single    0.970  0.020  1.090
 44K  CAO  H5   single    0.970  0.020  1.090
 44K  CAO  H6   single    0.970  0.020  1.090
 44K  CBH  H7   single    0.970  0.020  1.090
 44K  CAK  H8   single    0.970  0.020  1.090
 44K  CAK  H9   single    0.970  0.020  1.090
 44K  CAI  H10  single    0.970  0.020  1.090
 44K  CAI  H11  single    0.970  0.020  1.090
 44K  CAH  H12  single    0.970  0.020  1.090
 44K  CAH  H13  single    0.970  0.020  1.090
 44K  CAJ  H14  single    0.970  0.020  1.090
 44K  CAJ  H15  single    0.970  0.020  1.090
 44K  NAV  H16  single    0.860  0.020  1.020
 44K  NAW  H17  single    0.890  0.020  1.040
 44K  CAN  H18  single    0.970  0.020  1.090
 44K  CAN  H19  single    0.970  0.020  1.090
 44K  CBE  H20  single    0.970  0.020  1.090
 44K  CAX  H21  single    0.970  0.020  1.090
 44K  CAX  H22  single    0.970  0.020  1.090
 44K  CAL  H23  single    0.970  0.020  1.090
 44K  CAL  H24  single    0.970  0.020  1.090
 44K  CAM  H25  single    0.970  0.020  1.090
 44K  CAM  H26  single    0.970  0.020  1.090
 44K  CBG  H27  single    0.970  0.020  1.090
 44K  C8   H28  single    0.930  0.020  1.080
 44K  C2   H29  single    0.930  0.020  1.080
 44K  N6   H30  single    0.860  0.020  1.020
 44K  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
 44K  H1   CBI  CBH  109.31  3.000
 44K  H1   CBI  CBF  111.85  3.000
 44K  CBH  CBI  CBF  108.62  3.000
 44K  H1   CBI  NAU  111.18  3.000
 44K  CBH  CBI  NAU  113.07  3.000
 44K  CBF  CBI  NAU  102.69  3.000
 44K  H2   NAU  CBA  120.19  3.000
 44K  H2   NAU  CBI  121.81  3.000
 44K  CBA  NAU  CBI  113.42  3.000
 44K  NAT  CBA  OAC  126.52  3.000
 44K  OAC  CBA  NAU  126.31  3.000
 44K  NAT  CBA  NAU  107.17  3.000
 44K  H3   NAT  CBF  122.85  3.000
 44K  H3   NAT  CBA  121.75  3.000
 44K  CBF  NAT  CBA  113.95  3.000
 44K  H4   CBF  CAO  109.26  3.000
 44K  H4   CBF  NAT  110.92  3.000
 44K  CAO  CBF  NAT  113.61  3.000
 44K  H4   CBF  CBI  111.78  3.000
 44K  NAT  CBF  CBI  102.30  3.000
 44K  CAO  CBF  CBI  108.85  3.000
 44K  H6   CAO  H5   108.15  3.000
 44K  H6   CAO  SAY  110.42  3.000
 44K  H5   CAO  SAY  109.52  3.000
 44K  H6   CAO  CBF  112.23  3.000
 44K  H5   CAO  CBF  110.10  3.000
 44K  SAY  CAO  CBF  106.40  3.000
 44K  CBH  SAY  CAO   89.01  3.000
 44K  H7   CBH  CAK  109.45  3.000
 44K  H7   CBH  SAY  107.65  3.000
 44K  CAK  CBH  SAY  112.85  3.000
 44K  H7   CBH  CBI  107.59  3.000
 44K  CAK  CBH  CBI  114.48  3.000
 44K  SAY  CBH  CBI  104.43  3.000
 44K  H9   CAK  H8   106.65  3.000
 44K  H9   CAK  CAI  109.08  3.000
 44K  H8   CAK  CAI  109.61  3.000
 44K  H9   CAK  CBH  107.99  3.000
 44K  H8   CAK  CBH  109.64  3.000
 44K  CAI  CAK  CBH  113.62  3.000
 44K  H11  CAI  H10  106.29  3.000
 44K  H11  CAI  CAH  109.40  3.000
 44K  H10  CAI  CAH  109.66  3.000
 44K  H11  CAI  CAK  109.81  3.000
 44K  H10  CAI  CAK  109.50  3.000
 44K  CAH  CAI  CAK  112.02  3.000
 44K  H13  CAH  H12  106.65  3.000
 44K  H13  CAH  CAJ  109.87  3.000
 44K  H12  CAH  CAJ  109.61  3.000
 44K  H13  CAH  CAI  109.47  3.000
 44K  H12  CAH  CAI  109.42  3.000
 44K  CAJ  CAH  CAI  111.70  3.000
 44K  H15  CAJ  H14  105.70  3.000
 44K  H15  CAJ  CAZ  109.05  3.000
 44K  H14  CAJ  CAZ  107.41  3.000
 44K  H15  CAJ  CAH  110.63  3.000
 44K  H14  CAJ  CAH  110.33  3.000
 44K  CAZ  CAJ  CAH  113.39  3.000
 44K  NAV  CAZ  OAB  121.08  3.000
 44K  NAV  CAZ  CAJ  114.26  3.000
 44K  OAB  CAZ  CAJ  124.65  3.000
 44K  H16  NAV  SBK  116.46  3.000
 44K  H16  NAV  CAZ  120.80  3.000
 44K  SBK  NAV  CAZ  122.72  3.000
 44K  NAW  SBK  OAE  107.42  3.000
 44K  OAE  SBK  OAD  120.95  3.000
 44K  NAW  SBK  OAD  108.49  3.000
 44K  OAE  SBK  NAV  108.60  3.000
 44K  OAD  SBK  NAV  103.54  3.000
 44K  NAW  SBK  NAV  107.09  3.000
 44K  H17  NAW  CAN  114.65  3.000
 44K  H17  NAW  SBK  111.97  3.000
 44K  CAN  NAW  SBK  119.41  3.000
 44K  H19  CAN  H18  108.05  3.000
 44K  H19  CAN  CBE  109.64  3.000
 44K  H18  CAN  CBE  109.90  3.000
 44K  H19  CAN  NAW  108.49  3.000
 44K  H18  CAN  NAW  111.57  3.000
 44K  CBE  CAN  NAW  109.16  3.000
 44K  H20  CBE  CAL  109.05  3.000
 44K  H20  CBE  CAX  107.69  3.000
 44K  CAL  CBE  CAX  104.61  3.000
 44K  H20  CBE  CAN  108.43  3.000
 44K  CAL  CBE  CAN  114.28  3.000
 44K  CAX  CBE  CAN  112.54  3.000
 44K  H22  CAX  H21  108.00  3.000
 44K  H22  CAX  CBG  110.32  3.000
 44K  H21  CAX  CBG  112.91  3.000
 44K  H22  CAX  CBE  110.25  3.000
 44K  H21  CAX  CBE  113.47  3.000
 44K  CBG  CAX  CBE  101.81  3.000
 44K  H24  CAL  H23  106.71  3.000
 44K  H24  CAL  CAM  112.08  3.000
 44K  H23  CAL  CAM  110.32  3.000
 44K  H24  CAL  CBE  111.10  3.000
 44K  H23  CAL  CBE  110.51  3.000
 44K  CAM  CAL  CBE  106.17  3.000
 44K  H26  CAM  H25  107.19  3.000
 44K  H26  CAM  CBG  111.68  3.000
 44K  H25  CAM  CBG  109.81  3.000
 44K  H26  CAM  CAL  113.14  3.000
 44K  H25  CAM  CAL  110.26  3.000
 44K  CBG  CAM  CAL  104.76  3.000
 44K  H27  CBG  N9   105.77  3.000
 44K  H27  CBG  CAM  109.46  3.000
 44K  N9   CBG  CAM  114.27  3.000
 44K  H27  CBG  CAX  108.72  3.000
 44K  CAM  CBG  CAX  104.11  3.000
 44K  N9   CBG  CAX  114.41  3.000
 44K  C4   N9   C8   106.04  3.000
 44K  C4   N9   CBG  126.60  3.000
 44K  C8   N9   CBG  127.36  3.000
 44K  H28  C8   N7   124.84  3.000
 44K  H28  C8   N9   121.46  3.000
 44K  N7   C8   N9   113.70  3.000
 44K  C5   N7   C8   104.14  3.000
 44K  C6   C5   C4   116.31  3.000
 44K  C4   C5   N7   110.74  3.000
 44K  C6   C5   N7   132.95  3.000
 44K  N3   C4   C5   126.35  3.000
 44K  N3   C4   N9   128.28  3.000
 44K  C5   C4   N9   105.38  3.000
 44K  C2   N3   C4   111.78  3.000
 44K  H29  C2   N1   115.35  3.000
 44K  H29  C2   N3   116.18  3.000
 44K  N1   C2   N3   128.46  3.000
 44K  C6   N1   C2   119.11  3.000
 44K  N6   C6   N1   119.27  3.000
 44K  N1   C6   C5   118.00  3.000
 44K  N6   C6   C5   122.74  3.000
 44K  H31  N6   H30  118.34  3.000
 44K  H31  N6   C6   121.19  3.000
 44K  H30  N6   C6   120.33  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
 44K  CONST_01  C5   N7   C8   N9      0.00   0.0  0
 44K  CONST_02  C6   C5   C4   N9    180.00   0.0  0
 44K  CONST_03  N7   C5   C4   N9      0.00   0.0  0
 44K  CONST_04  C2   N3   C4   N9    180.00   0.0  0
 44K  CONST_05  C6   C5   N7   C8    180.00   0.0  0
 44K  CONST_06  C4   C5   N7   C8      0.00   0.0  0
 44K  CONST_07  C5   C4   N9   C8      0.00   0.0  0
 44K  CONST_08  N3   C4   N9   C8    180.00   0.0  0
 44K  CONST_09  N1   C6   C5   N7    180.00   0.0  0
 44K  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 44K  CONST_11  C4   N9   C8   N7      0.00   0.0  0
 44K  CONST_12  C2   N1   C6   C5      0.00   0.0  0
 44K  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 44K  CONST_14  N1   C6   C5   C4      0.00   0.0  0
 44K  CONST_15  N1   C2   N3   C4      0.00   0.0  0
 44K  CONST_16  C6   N1   C2   N3      0.00   0.0  0
 44K  CONST_17  C6   C5   C4   N3      0.00   0.0  0
 44K  CONST_18  N7   C8   N9   CBG   180.00   0.0  0
 44K  CONST_19  C5   C4   N9   CBG   180.00   0.0  0
 44K  CONST_20  N3   C4   N9   CBG     0.00   0.0  0
 44K  CONST_21  NAT  CBA  NAU  CBI     0.00   0.0  0
 44K  CONST_22  CBF  NAT  CBA  NAU     0.00   0.0  0
 44K  CONST_23  N6   C6   C5   N7      0.00   0.0  0
 44K  CONST_24  N6   C6   C5   C4    180.00   0.0  0
 44K  CONST_25  N6   C6   N1   C2    180.00   0.0  0
 44K  CONST_26  OAC  CBA  NAU  CBI   180.00   0.0  0
 44K  CONST_27  CBF  NAT  CBA  OAC   180.00   0.0  0
 44K  CONST_28  H28  C8   N9   CBG     0.00   0.0  0
 44K  CONST_29  H29  C2   N3   C4    180.00   0.0  0
 44K  CONST_30  H3   NAT  CBA  NAU   180.00   0.0  0
 44K  CONST_32  H30  N6   C6   C5    180.00   0.0  0
 44K  CONST_33  H31  N6   C6   C5      0.00   0.0  0
 44K  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 44K  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 44K  CONST_36  H16  NAV  CAZ  CAJ     0.00   0.0  0
 44K  Var_01    CBG  CAM  CAL  CBE    -6.67  30.0  1
 44K  Var_02    H5   CAO  SAY  CBH   -78.41  30.0  1
 44K  Var_03    CAH  CAI  CAK  CBH  -178.05  30.0  3
 44K  Var_04    CBE  CAN  NAW  SBK   179.11  30.0  1
 44K  Var_05    CAJ  CAH  CAI  CAK  -178.97  30.0  3
 44K  Var_06    CAZ  CAJ  CAH  CAI  -178.96  30.0  3
 44K  Var_07    OAB  CAZ  CAJ  CAH    13.15  30.0  3
 44K  Var_08    NAW  SBK  NAV  CAZ    59.75  30.0  3
 44K  Var_09    CAN  NAW  SBK  NAV    61.70  30.0  2

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
 44K  chir_01  CBI  CBF  CBH  NAU  negativ
 44K  chir_02  CBF  NAT  CBI  CAO  positiv
 44K  chir_03  CBH  SAY  CAK  CBI  negativ
 44K  chir_04  CBE  CAX  CAL  CAN  negativ
 44K  chir_05  CBG  N9   CAM  CAX  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
 44K  plan-1  CAJ  0.020
 44K  plan-1  CAZ  0.020
 44K  plan-1  OAB  0.020
 44K  plan-1  NAV  0.020
 44K  plan-1  SBK  0.020
 44K  plan-1  H16  0.020
 44K  plan-2  C6   0.020
 44K  plan-2  N6   0.020
 44K  plan-2  H30  0.020
 44K  plan-2  H31  0.020
 44K  plan-3  CBG  0.020
 44K  plan-3  N9   0.020
 44K  plan-3  C8   0.020
 44K  plan-3  N7   0.020
 44K  plan-3  C5   0.020
 44K  plan-3  C4   0.020
 44K  plan-3  N3   0.020
 44K  plan-3  C2   0.020
 44K  plan-3  N1   0.020
 44K  plan-3  C6   0.020
 44K  plan-3  N6   0.020
 44K  plan-3  H28  0.020
 44K  plan-3  H29  0.020
 44K  plan-4  CBI  0.020
 44K  plan-4  NAU  0.020
 44K  plan-4  CBA  0.020
 44K  plan-4  OAC  0.020
 44K  plan-4  NAT  0.020
 44K  plan-4  CBF  0.020
 44K  plan-4  H2   0.020
 44K  plan-4  H3   0.020

