# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:30:55 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNC(=O)c1ccc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)ccc3C(=O)c2c1
#
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
 HB9  HB9  ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide  ligand  62  39  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HB9
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
 HB9  CBB  C  CR15  0  -0.183    8.5470   2.2103   1.1934
 HB9  CBC  C  CR15  0  -0.173    9.9247   2.4679   1.0041
 HB9  CBD  C  CR15  0  -0.447   10.4797   1.6603   0.0551
 HB9  SBH  S  S2    0   0.246    9.3369   0.5845  -0.6135
 HB9  CAS  C  CR5   0  -0.322    8.0806   1.2048   0.3914
 HB9  CAR  C  C     0   0.545    6.6878   0.7240   0.3759
 HB9  OBA  O  O     0  -0.450    5.7938   1.3660   0.8949
 HB9  NAQ  N  NH1   0  -0.767    6.4757  -0.4665  -0.2510
 HB9  CAK  C  CR6   0   0.174    5.2071  -1.0623  -0.3270
 HB9  CAJ  C  CR16  0  -0.322    4.1255  -0.4147  -0.9106
 HB9  CAL  C  CR6   0   0.532    5.0029  -2.3300   0.2002
 HB9  FAP  F  F     0  -0.296    6.0293  -2.9574   0.7808
 HB9  CAM  C  CR16  0  -0.577    3.7805  -2.9670   0.1366
 HB9  CAN  C  CR6   0   0.547    2.7359  -2.2977  -0.4636
 HB9  FAO  F  F     0  -0.294    1.5493  -2.9021  -0.5523
 HB9  CAI  C  CR6   0   0.123    2.8747  -1.0139  -0.9835
 HB9  NAH  N  NH1   0  -0.778    1.8018  -0.3756  -1.6145
 HB9  CAW  C  CR6   0   0.407    0.6292  -0.0286  -1.0068
 HB9  CAX  C  CR16  0  -0.408   -0.4112   0.5032  -1.7742
 HB9  CAV  C  CR16  0  -0.331    0.4299  -0.1550   0.3747
 HB9  CAA  C  CR16  0  -0.250   -0.7732   0.2212   0.9194
 HB9  CBG  C  CR6   0  -0.098   -1.8421   0.7171   0.1535
 HB9  CBF  C  C     0   0.306   -3.0823   0.9879   0.9159
 HB9  OBE  O  O     0  -0.404   -3.0468   1.0459   2.1343
 HB9  CBI  C  CR6   0   0.138   -1.6334   0.8705  -1.2321
 HB9  CBJ  C  CH2   0  -0.525   -2.6332   1.4360  -2.2057
 HB9  CBK  C  CH2   0  -0.553   -3.5886   2.4779  -1.6376
 HB9  CBL  C  CR6   0   0.135   -4.6943   1.8164  -0.8785
 HB9  CAT  C  CR16  0  -0.311   -6.0065   1.9012  -1.3329
 HB9  CAU  C  CR16  0  -0.276   -7.0371   1.2442  -0.6837
 HB9  CBM  C  CR6   0  -0.033   -4.4318   1.0765   0.2753
 HB9  CAZ  C  CR16  0  -0.300   -5.4771   0.4452   0.9448
 HB9  CAY  C  CR6   0  -0.035   -6.7772   0.4925   0.4600
 HB9  CAB  C  C     0   0.536   -7.8423  -0.2304   1.2230
 HB9  OAD  O  O     0  -0.491   -7.6927  -0.5054   2.4069
 HB9  NAC  N  NH1   0  -0.650   -8.9477  -0.5465   0.5319
 HB9  CAE  C  CH2   0  -0.296  -10.0833  -1.2321   1.1077
 HB9  CAF  C  CH2   0  -0.177  -11.3663  -0.7973   0.4348
 HB9  OAG  O  OH1   0  -0.673  -11.2809  -1.1195  -0.9366
 HB9  H1   H  HCR5  0   0.278    7.9230   2.7376   1.9002
 HB9  H2   H  HCR5  0   0.278   10.4808   3.2200   1.5437
 HB9  H3   H  HCR5  0   0.310   11.5008   1.6487  -0.2940
 HB9  H6   H  HNH1  0   0.416    7.2673  -1.0495  -0.4814
 HB9  H7   H  HCR6  0   0.296    4.2569   0.5734  -1.3305
 HB9  H8   H  HCR6  0   0.314    3.6473  -3.9627   0.5391
 HB9  H9   H  HNH1  0   0.409    1.9480  -0.0632  -2.5617
 HB9  H10  H  HCR6  0   0.262   -0.2547   0.6392  -2.8388
 HB9  H11  H  HCR6  0   0.268    1.2154  -0.5204   1.0231
 HB9  H12  H  HCR6  0   0.264   -0.9018   0.1159   1.9876
 HB9  H13  H  HCH2  0   0.269   -2.0780   1.8801  -3.0329
 HB9  H14  H  HCH2  0   0.267   -3.2139   0.6178  -2.6439
 HB9  H15  H  HCH2  0   0.263   -3.0434   3.1860  -1.0070
 HB9  H16  H  HCH2  0   0.273   -4.0126   3.0561  -2.4587
 HB9  H17  H  HCR6  0   0.262   -6.2231   2.4923  -2.2140
 HB9  H18  H  HCR6  0   0.259   -8.0429   1.3490  -1.0704
 HB9  H19  H  HCR6  0   0.261   -5.2709  -0.1117   1.8488
 HB9  H20  H  HNH1  0   0.401   -8.9537  -0.4356  -0.4693
 HB9  H21  H  HCH2  0   0.242   -9.9646  -2.3174   1.0227
 HB9  H22  H  HCH2  0   0.254  -10.1450  -0.9975   2.1690
 HB9  H23  H  HCH2  0   0.213  -12.2028  -1.3105   0.9239
 HB9  H24  H  HCH2  0   0.210  -11.5077   0.2786   0.5890
 HB9  H25  H  HOH1  0   0.460  -12.0007  -0.6822  -1.3994

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
 HB9  CBB  CBC  aromatic  1.414  0.020  1.414
 HB9  CBB  CAS  aromatic  1.368  0.020  1.368
 HB9  CBC  CBD  aromatic  1.364  0.020  1.364
 HB9  CBD  SBH  aromatic  1.706  0.020  1.706
 HB9  SBH  CAS  aromatic  1.724  0.020  1.724
 HB9  CAS  CAR  single    1.473  0.020  1.473
 HB9  CAR  OBA  double    1.217  0.020  1.217
 HB9  CAR  NAQ  single    1.362  0.020  1.362
 HB9  NAQ  CAK  single    1.404  0.020  1.404
 HB9  CAK  CAJ  aromatic  1.389  0.020  1.389
 HB9  CAK  CAL  aromatic  1.388  0.020  1.388
 HB9  CAJ  CAI  aromatic  1.389  0.020  1.389
 HB9  CAL  FAP  single    1.336  0.020  1.336
 HB9  CAL  CAM  aromatic  1.380  0.020  1.380
 HB9  CAM  CAN  aromatic  1.378  0.020  1.378
 HB9  CAN  FAO  single    1.335  0.020  1.335
 HB9  CAN  CAI  aromatic  1.392  0.020  1.392
 HB9  CAI  NAH  single    1.399  0.020  1.399
 HB9  NAH  CAW  single    1.366  0.020  1.366
 HB9  CAW  CAX  aromatic  1.398  0.020  1.398
 HB9  CAW  CAV  aromatic  1.401  0.020  1.401
 HB9  CAX  CBI  aromatic  1.387  0.020  1.387
 HB9  CAV  CAA  aromatic  1.373  0.020  1.373
 HB9  CAA  CBG  aromatic  1.405  0.020  1.405
 HB9  CBG  CBF  single    1.481  0.020  1.481
 HB9  CBG  CBI  aromatic  1.410  0.020  1.410
 HB9  CBF  OBE  double    1.220  0.020  1.220
 HB9  CBF  CBM  single    1.496  0.020  1.496
 HB9  CBI  CBJ  single    1.506  0.020  1.506
 HB9  CBJ  CBK  single    1.523  0.020  1.523
 HB9  CBK  CBL  single    1.495  0.020  1.495
 HB9  CBL  CAT  aromatic  1.391  0.020  1.391
 HB9  CBL  CBM  aromatic  1.396  0.020  1.396
 HB9  CAT  CAU  aromatic  1.384  0.020  1.384
 HB9  CAU  CAY  aromatic  1.393  0.020  1.393
 HB9  CBM  CAZ  aromatic  1.393  0.020  1.393
 HB9  CAZ  CAY  aromatic  1.388  0.020  1.388
 HB9  CAY  CAB  single    1.496  0.020  1.496
 HB9  CAB  OAD  double    1.225  0.020  1.225
 HB9  CAB  NAC  single    1.341  0.020  1.341
 HB9  NAC  CAE  single    1.446  0.020  1.446
 HB9  CAE  CAF  single    1.513  0.020  1.513
 HB9  CAF  OAG  single    1.411  0.020  1.411
 HB9  CBB  H1   single    0.930  0.020  1.080
 HB9  CBC  H2   single    0.930  0.020  1.080
 HB9  CBD  H3   single    0.930  0.020  1.080
 HB9  NAQ  H6   single    0.860  0.020  1.020
 HB9  CAJ  H7   single    0.930  0.020  1.080
 HB9  CAM  H8   single    0.930  0.020  1.080
 HB9  NAH  H9   single    0.860  0.020  1.020
 HB9  CAX  H10  single    0.930  0.020  1.080
 HB9  CAV  H11  single    0.930  0.020  1.080
 HB9  CAA  H12  single    0.930  0.020  1.080
 HB9  CBJ  H13  single    0.970  0.020  1.090
 HB9  CBJ  H14  single    0.970  0.020  1.090
 HB9  CBK  H15  single    0.970  0.020  1.090
 HB9  CBK  H16  single    0.970  0.020  1.090
 HB9  CAT  H17  single    0.930  0.020  1.080
 HB9  CAU  H18  single    0.930  0.020  1.080
 HB9  CAZ  H19  single    0.930  0.020  1.080
 HB9  NAC  H20  single    0.860  0.020  1.020
 HB9  CAE  H21  single    0.970  0.020  1.090
 HB9  CAE  H22  single    0.970  0.020  1.090
 HB9  CAF  H23  single    0.970  0.020  1.090
 HB9  CAF  H24  single    0.970  0.020  1.090
 HB9  OAG  H25  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
 HB9  H1   CBB  CAS  123.05  3.000
 HB9  H1   CBB  CBC  124.15  3.000
 HB9  CAS  CBB  CBC  112.80  3.000
 HB9  H2   CBC  CBD  123.40  3.000
 HB9  H2   CBC  CBB  124.17  3.000
 HB9  CBD  CBC  CBB  112.43  3.000
 HB9  H3   CBD  SBH  120.02  3.000
 HB9  H3   CBD  CBC  128.05  3.000
 HB9  SBH  CBD  CBC  111.93  3.000
 HB9  CAS  SBH  CBD   91.88  3.000
 HB9  CAR  CAS  SBH  124.41  3.000
 HB9  CAR  CAS  CBB  124.63  3.000
 HB9  SBH  CAS  CBB  110.96  3.000
 HB9  NAQ  CAR  OBA  122.89  3.000
 HB9  NAQ  CAR  CAS  115.93  3.000
 HB9  OBA  CAR  CAS  121.19  3.000
 HB9  H6   NAQ  CAK  116.81  3.000
 HB9  H6   NAQ  CAR  119.18  3.000
 HB9  CAK  NAQ  CAR  122.46  3.000
 HB9  CAL  CAK  CAJ  118.08  3.000
 HB9  CAL  CAK  NAQ  120.01  3.000
 HB9  CAJ  CAK  NAQ  121.90  3.000
 HB9  H7   CAJ  CAI  118.89  3.000
 HB9  H7   CAJ  CAK  119.63  3.000
 HB9  CAI  CAJ  CAK  121.48  3.000
 HB9  CAM  CAL  FAP  118.94  3.000
 HB9  CAM  CAL  CAK  122.31  3.000
 HB9  FAP  CAL  CAK  118.75  3.000
 HB9  H8   CAM  CAN  121.03  3.000
 HB9  H8   CAM  CAL  121.11  3.000
 HB9  CAN  CAM  CAL  117.86  3.000
 HB9  CAI  CAN  FAO  118.78  3.000
 HB9  CAI  CAN  CAM  122.34  3.000
 HB9  FAO  CAN  CAM  118.88  3.000
 HB9  NAH  CAI  CAN  120.85  3.000
 HB9  NAH  CAI  CAJ  121.17  3.000
 HB9  CAN  CAI  CAJ  117.91  3.000
 HB9  H9   NAH  CAW  117.64  3.000
 HB9  H9   NAH  CAI  117.01  3.000
 HB9  CAW  NAH  CAI  125.01  3.000
 HB9  CAV  CAW  CAX  118.01  3.000
 HB9  CAV  CAW  NAH  122.53  3.000
 HB9  CAX  CAW  NAH  119.44  3.000
 HB9  H10  CAX  CBI  118.54  3.000
 HB9  H10  CAX  CAW  118.63  3.000
 HB9  CBI  CAX  CAW  122.83  3.000
 HB9  H11  CAV  CAA  119.39  3.000
 HB9  H11  CAV  CAW  121.20  3.000
 HB9  CAA  CAV  CAW  119.39  3.000
 HB9  H12  CAA  CBG  118.84  3.000
 HB9  H12  CAA  CAV  118.00  3.000
 HB9  CBG  CAA  CAV  123.15  3.000
 HB9  CBI  CBG  CBF  127.61  3.000
 HB9  CBI  CBG  CAA  117.49  3.000
 HB9  CBF  CBG  CAA  114.89  3.000
 HB9  CBM  CBF  OBE  116.80  3.000
 HB9  CBM  CBF  CBG  123.07  3.000
 HB9  OBE  CBF  CBG  119.90  3.000
 HB9  CBJ  CBI  CBG  125.32  3.000
 HB9  CBJ  CBI  CAX  115.59  3.000
 HB9  CBG  CBI  CAX  119.08  3.000
 HB9  H14  CBJ  H13  105.71  3.000
 HB9  H14  CBJ  CBK  109.13  3.000
 HB9  H13  CBJ  CBK  108.88  3.000
 HB9  H14  CBJ  CBI  109.29  3.000
 HB9  H13  CBJ  CBI  107.77  3.000
 HB9  CBK  CBJ  CBI  115.60  3.000
 HB9  H16  CBK  H15  106.54  3.000
 HB9  H16  CBK  CBL  109.23  3.000
 HB9  H15  CBK  CBL  111.24  3.000
 HB9  H16  CBK  CBJ  109.01  3.000
 HB9  H15  CBK  CBJ  110.20  3.000
 HB9  CBL  CBK  CBJ  110.51  3.000
 HB9  CBM  CBL  CAT  118.67  3.000
 HB9  CBM  CBL  CBK  121.00  3.000
 HB9  CAT  CBL  CBK  120.31  3.000
 HB9  H17  CAT  CAU  119.47  3.000
 HB9  H17  CAT  CBL  119.19  3.000
 HB9  CAU  CAT  CBL  121.35  3.000
 HB9  H18  CAU  CAY  121.25  3.000
 HB9  H18  CAU  CAT  118.58  3.000
 HB9  CAY  CAU  CAT  120.16  3.000
 HB9  CAZ  CBM  CBL  119.78  3.000
 HB9  CAZ  CBM  CBF  116.38  3.000
 HB9  CBL  CBM  CBF  123.71  3.000
 HB9  H19  CAZ  CAY  119.20  3.000
 HB9  H19  CAZ  CBM  119.48  3.000
 HB9  CAY  CAZ  CBM  121.30  3.000
 HB9  CAB  CAY  CAZ  118.16  3.000
 HB9  CAB  CAY  CAU  123.13  3.000
 HB9  CAZ  CAY  CAU  118.67  3.000
 HB9  NAC  CAB  OAD  123.08  3.000
 HB9  NAC  CAB  CAY  115.95  3.000
 HB9  OAD  CAB  CAY  120.97  3.000
 HB9  H20  NAC  CAE  116.32  3.000
 HB9  H20  NAC  CAB  119.40  3.000
 HB9  CAE  NAC  CAB  123.62  3.000
 HB9  H22  CAE  H21  107.18  3.000
 HB9  H22  CAE  CAF  108.88  3.000
 HB9  H21  CAE  CAF  110.02  3.000
 HB9  H22  CAE  NAC  109.30  3.000
 HB9  H21  CAE  NAC  110.73  3.000
 HB9  CAF  CAE  NAC  110.65  3.000
 HB9  H24  CAF  H23  107.35  3.000
 HB9  H24  CAF  OAG  111.63  3.000
 HB9  H23  CAF  OAG  111.89  3.000
 HB9  H24  CAF  CAE  109.21  3.000
 HB9  H23  CAF  CAE  108.31  3.000
 HB9  OAG  CAF  CAE  108.38  3.000
 HB9  H25  OAG  CAF  108.59  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
 HB9  CONST_01  SBH  CBD  CBC  CBB     0.00   0.0  0
 HB9  CONST_02  CBD  SBH  CAS  CBB     0.00   0.0  0
 HB9  CONST_03  SBH  CAS  CBB  CBC     0.00   0.0  0
 HB9  CONST_04  CAS  SBH  CBD  CBC     0.00   0.0  0
 HB9  CONST_05  CAS  CBB  CBC  CBD     0.00   0.0  0
 HB9  CONST_06  CAN  CAI  CAJ  CAK     0.00   0.0  0
 HB9  CONST_07  CAN  CAM  CAL  CAK     0.00   0.0  0
 HB9  CONST_08  CAM  CAL  CAK  CAJ     0.00   0.0  0
 HB9  CONST_09  CAM  CAN  CAI  CAJ     0.00   0.0  0
 HB9  CONST_10  CAI  CAJ  CAK  CAL     0.00   0.0  0
 HB9  CONST_11  CAI  CAN  CAM  CAL     0.00   0.0  0
 HB9  CONST_12  CBG  CBI  CAX  CAW     0.00   0.0  0
 HB9  CONST_13  CBG  CAA  CAV  CAW     0.00   0.0  0
 HB9  CONST_14  CAA  CAV  CAW  CAX     0.00   0.0  0
 HB9  CONST_15  CAA  CBG  CBI  CAX     0.00   0.0  0
 HB9  CONST_16  CBI  CAX  CAW  CAV     0.00   0.0  0
 HB9  CONST_17  CBI  CBG  CAA  CAV     0.00   0.0  0
 HB9  CONST_18  CAY  CAU  CAT  CBL     0.00   0.0  0
 HB9  CONST_19  CAY  CAZ  CBM  CBL     0.00   0.0  0
 HB9  CONST_20  CAZ  CBM  CBL  CAT     0.00   0.0  0
 HB9  CONST_21  CAZ  CAY  CAU  CAT     0.00   0.0  0
 HB9  CONST_22  CBM  CBL  CAT  CAU     0.00   0.0  0
 HB9  CONST_23  CBM  CAZ  CAY  CAU     0.00   0.0  0
 HB9  CONST_24  CAR  CAS  CBB  CBC   180.00   0.0  0
 HB9  CONST_25  CAR  CAS  SBH  CBD   180.00   0.0  0
 HB9  CONST_26  CAI  CAJ  CAK  NAQ   180.00   0.0  0
 HB9  CONST_27  CAM  CAL  CAK  NAQ   180.00   0.0  0
 HB9  CONST_28  NAH  CAI  CAJ  CAK   180.00   0.0  0
 HB9  CONST_29  FAP  CAL  CAK  CAJ   180.00   0.0  0
 HB9  CONST_30  FAO  CAN  CAI  CAJ   180.00   0.0  0
 HB9  CONST_31  FAO  CAN  CAM  CAL   180.00   0.0  0
 HB9  CONST_32  CAN  CAM  CAL  FAP   180.00   0.0  0
 HB9  CONST_33  NAH  CAI  CAN  CAM   180.00   0.0  0
 HB9  CONST_34  CBI  CAX  CAW  NAH   180.00   0.0  0
 HB9  CONST_35  CAA  CAV  CAW  NAH   180.00   0.0  0
 HB9  CONST_36  CAB  CAY  CAU  CAT   180.00   0.0  0
 HB9  CONST_37  CAB  CAY  CAZ  CBM   180.00   0.0  0
 HB9  CONST_38  H3   CBD  CBC  CBB   180.00   0.0  0
 HB9  CONST_39  H1   CBB  CBC  CBD   180.00   0.0  0
 HB9  CONST_40  H2   CBC  CBD  SBH   180.00   0.0  0
 HB9  CONST_41  H8   CAM  CAL  CAK   180.00   0.0  0
 HB9  CONST_42  H7   CAJ  CAK  CAL   180.00   0.0  0
 HB9  CONST_43  H12  CAA  CAV  CAW   180.00   0.0  0
 HB9  CONST_44  H11  CAV  CAW  CAX   180.00   0.0  0
 HB9  CONST_45  H10  CAX  CAW  CAV   180.00   0.0  0
 HB9  CONST_46  H19  CAZ  CBM  CBF     0.00   0.0  0
 HB9  CONST_47  H17  CAT  CBL  CBK     0.00   0.0  0
 HB9  CONST_48  H18  CAU  CAT  CBL   180.00   0.0  0
 HB9  CONST_49  CAK  NAQ  CAR  CAS   180.00   0.0  0
 HB9  CONST_53  CAK  NAQ  CAR  OBA     0.00   0.0  0
 HB9  CONST_54  CAE  NAC  CAB  CAY   180.00   0.0  0
 HB9  CONST_55  H20  NAC  CAB  CAY     0.00   0.0  0
 HB9  CONST_56  CAE  NAC  CAB  OAD     0.00   0.0  0
 HB9  Var_01    CBK  CBJ  CBI  CAX  -148.44  30.0  1
 HB9  Var_02    CBM  CBF  CBG  CAA  -159.15  30.0  1
 HB9  Var_03    CBL  CBM  CBF  CBG   -47.16  30.0  1
 HB9  Var_04    CBL  CBK  CBJ  CBI   -79.44  30.0  1
 HB9  Var_05    CAT  CBL  CBK  CBJ  -114.44  30.0  1
 HB9  Var_06    CAW  NAH  CAI  CAJ  -119.34  30.0  2
 HB9  Var_07    CAX  CAW  NAH  CAI  -174.58  30.0  2
 HB9  Var_08    OBA  CAR  CAS  CBB    14.51  30.0  2
 HB9  Var_09    OAD  CAB  CAY  CAU  -156.09  30.0  2
 HB9  Var_10    CAF  CAE  NAC  CAB   148.61  30.0  3
 HB9  Var_11    OAG  CAF  CAE  NAC    60.49  30.0  3

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
 HB9  plan-1  CBB  0.020
 HB9  plan-1  CBC  0.020
 HB9  plan-1  CBD  0.020
 HB9  plan-1  SBH  0.020
 HB9  plan-1  CAS  0.020
 HB9  plan-1  CAR  0.020
 HB9  plan-1  H1   0.020
 HB9  plan-1  H2   0.020
 HB9  plan-1  H3   0.020
 HB9  plan-2  NAQ  0.020
 HB9  plan-2  CAK  0.020
 HB9  plan-2  CAJ  0.020
 HB9  plan-2  CAL  0.020
 HB9  plan-2  FAP  0.020
 HB9  plan-2  CAM  0.020
 HB9  plan-2  CAN  0.020
 HB9  plan-2  FAO  0.020
 HB9  plan-2  CAI  0.020
 HB9  plan-2  NAH  0.020
 HB9  plan-2  H7   0.020
 HB9  plan-2  H8   0.020
 HB9  plan-3  NAH  0.020
 HB9  plan-3  CAW  0.020
 HB9  plan-3  CAX  0.020
 HB9  plan-3  CAV  0.020
 HB9  plan-3  CAA  0.020
 HB9  plan-3  CBG  0.020
 HB9  plan-3  CBF  0.020
 HB9  plan-3  CBI  0.020
 HB9  plan-3  CBJ  0.020
 HB9  plan-3  H10  0.020
 HB9  plan-3  H11  0.020
 HB9  plan-3  H12  0.020
 HB9  plan-4  CBF  0.020
 HB9  plan-4  CBK  0.020
 HB9  plan-4  CBL  0.020
 HB9  plan-4  CAT  0.020
 HB9  plan-4  CAU  0.020
 HB9  plan-4  CBM  0.020
 HB9  plan-4  CAZ  0.020
 HB9  plan-4  CAY  0.020
 HB9  plan-4  CAB  0.020
 HB9  plan-4  H17  0.020
 HB9  plan-4  H18  0.020
 HB9  plan-4  H19  0.020
 HB9  plan-5  CAS  0.020
 HB9  plan-5  CAR  0.020
 HB9  plan-5  OBA  0.020
 HB9  plan-5  NAQ  0.020
 HB9  plan-5  CAK  0.020
 HB9  plan-5  H6   0.020
 HB9  plan-6  CAY  0.020
 HB9  plan-6  CAB  0.020
 HB9  plan-6  OAD  0.020
 HB9  plan-6  NAC  0.020
 HB9  plan-6  CAE  0.020
 HB9  plan-6  H20  0.020
 HB9  plan-7  CBG  0.020
 HB9  plan-7  CBF  0.020
 HB9  plan-7  OBE  0.020
 HB9  plan-7  CBM  0.020

