# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 11:52:00 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N-(1-benzofuran-2-ylmethyl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CCCNCc1oc2ccccc2c1)CCCNc3c4CCCCc4nc5ccccc35
#
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
 HTB  HTB  N-(1-benzofuran-2-ylmethyl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine  ligand  68  33  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HTB
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
 HTB  CAS  C  CH2   0  -0.498    8.0196   2.5525  -0.2807
 HTB  CAO  C  CH2   0  -0.447    6.9187   3.5860  -0.4584
 HTB  CAP  C  CH2   0  -0.441    5.8208   3.3506   0.5654
 HTB  CAT  C  CH2   0  -0.518    5.1659   2.0012   0.3074
 HTB  CBB  C  CR6   0  -0.002    6.1610   0.8755   0.1983
 HTB  CBA  C  CR6   0   0.164    7.5271   1.1426  -0.0650
 HTB  NAV  N  N     0  -0.482    8.4612   0.2203  -0.0838
 HTB  CBE  C  CR66  0   0.158    8.1172  -1.0612   0.1518
 HTB  CAF  C  CR16  0  -0.298    9.1378  -2.0420   0.1349
 HTB  CAB  C  CR16  0  -0.265    8.8433  -3.3619   0.3377
 HTB  CAD  C  CR16  0  -0.257    7.5107  -3.7639   0.5555
 HTB  CAH  C  CR16  0  -0.339    6.5056  -2.8345   0.5838
 HTB  CBG  C  CR66  0   0.044    6.7818  -1.4591   0.4013
 HTB  CBC  C  CR6   0   0.358    5.7812  -0.4400   0.4307
 HTB  NAX  N  NH1   0  -0.684    4.4684  -0.7523   0.7419
 HTB  CAR  C  CH2   0  -0.290    3.4060  -0.5729  -0.2426
 HTB  CAN  C  CH2   0  -0.440    2.0581  -0.3848   0.4327
 HTB  CAL  C  CH2   0  -0.422    0.9105  -0.3297  -0.5669
 HTB  CAJ  C  CH2   0  -0.412   -0.4484  -0.1455   0.0966
 HTB  CAK  C  CH2   0  -0.416   -1.5992  -0.1228  -0.9013
 HTB  CAM  C  CH2   0  -0.441   -2.9603   0.0602  -0.2420
 HTB  CAQ  C  CH2   0  -0.253   -4.0959   0.0661  -1.2521
 HTB  NAW  N  NH1   0  -0.599   -5.3831   0.2498  -0.6047
 HTB  CAU  C  CH2   0  -0.364   -6.4761   0.2747  -1.5591
 HTB  CAZ  C  CR5   0   0.370   -7.7885   0.4284  -0.8836
 HTB  OAY  O  O     0  -0.455   -8.1493  -0.5416   0.0037
 HTB  CBF  C  CR56  0   0.349   -9.3670  -0.2062   0.4843
 HTB  CAG  C  CR16  0  -0.347  -10.1068  -0.9170   1.4127
 HTB  CAC  C  CR16  0  -0.274  -11.3384  -0.3819   1.7592
 HTB  CAA  C  CR16  0  -0.264  -11.7991   0.8144   1.1949
 HTB  CAE  C  CR16  0  -0.344  -11.0417   1.5106   0.2680
 HTB  CBD  C  CR56  0   0.073   -9.7992   0.9896  -0.0950
 HTB  CAI  C  CR15  0  -0.425   -8.7407   1.3806  -0.9839
 HTB  H1   H  HCH2  0   0.253    8.7026   2.5544  -1.1329
 HTB  H2   H  HCH2  0   0.249    8.6282   2.8210   0.5892
 HTB  H3   H  HCH2  0   0.239    7.3402   4.5885  -0.3644
 HTB  H4   H  HCH2  0   0.223    6.4935   3.5193  -1.4647
 HTB  H5   H  HCH2  0   0.223    6.2434   3.3786   1.5749
 HTB  H6   H  HCH2  0   0.238    5.0645   4.1358   0.5162
 HTB  H7   H  HCH2  0   0.252    4.4426   1.7638   1.0933
 HTB  H8   H  HCH2  0   0.241    4.5826   2.0799  -0.6166
 HTB  H9   H  HCR6  0   0.253   10.1546  -1.7166  -0.0462
 HTB  H10  H  HCR6  0   0.259    9.6313  -4.1034   0.3221
 HTB  H11  H  HCR6  0   0.259    7.2800  -4.8121   0.6919
 HTB  H12  H  HCR6  0   0.247    5.4901  -3.1772   0.7343
 HTB  H13  H  HNH1  0   0.376    4.3755  -1.6468   1.1994
 HTB  H14  H  HCH2  0   0.243    3.6286   0.2916  -0.8666
 HTB  H15  H  HCH2  0   0.231    3.3664  -1.4338  -0.9223
 HTB  H16  H  HCH2  0   0.219    1.8874  -1.2082   1.1348
 HTB  H17  H  HCH2  0   0.222    2.0813   0.5319   1.0308
 HTB  H18  H  HCH2  0   0.213    1.0799   0.4871  -1.2769
 HTB  H19  H  HCH2  0   0.213    0.9021  -1.2508  -1.1602
 HTB  H20  H  HCH2  0   0.210   -0.6102  -0.9525   0.8194
 HTB  H21  H  HCH2  0   0.210   -0.4490   0.7848   0.6753
 HTB  H22  H  HCH2  0   0.211   -1.4353   0.6817  -1.6262
 HTB  H23  H  HCH2  0   0.211   -1.5961  -1.0552  -1.4769
 HTB  H24  H  HCH2  0   0.217   -3.1297  -0.7385   0.4865
 HTB  H25  H  HCH2  0   0.214   -2.9682   1.0010   0.3201
 HTB  H26  H  HCH2  0   0.190   -3.8992   0.8343  -2.0177
 HTB  H27  H  HCH2  0   0.218   -4.1145  -0.8924  -1.7813
 HTB  H28  H  HCH2  0   0.228   -6.3910   1.0764  -2.3064
 HTB  H29  H  HCR6  0   0.269   -9.7470  -1.8413   1.8451
 HTB  H30  H  HCR6  0   0.259  -11.9558  -0.9009   2.4804
 HTB  H31  H  HCR6  0   0.255  -12.7669   1.1976   1.4909
 HTB  H32  H  HCR6  0   0.256  -11.4044   2.4341  -0.1645
 HTB  H33  H  HCR5  0   0.265   -8.6976   2.2544  -1.6143
 HTB  H34  H  HNH1  0   0.343   -5.3722   1.1308  -0.1023
 HTB  H35  H  HCH2  0   0.251   -6.4640  -0.6673  -2.1183

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
 HTB  CAU  NAW  single    1.451  0.020  1.451
 HTB  CAU  CAZ  single    1.484  0.020  1.484
 HTB  CAO  CAP  single    1.520  0.020  1.520
 HTB  CAO  CAS  single    1.520  0.020  1.520
 HTB  NAW  CAQ  single    1.453  0.020  1.453
 HTB  CAP  CAT  single    1.522  0.020  1.522
 HTB  CAS  CBA  single    1.509  0.020  1.509
 HTB  CAZ  CAI  aromatic  1.350  0.020  1.350
 HTB  CAZ  OAY  aromatic  1.363  0.020  1.363
 HTB  CAI  CBD  aromatic  1.436  0.020  1.436
 HTB  OAY  CBF  aromatic  1.351  0.020  1.351
 HTB  CAT  CBB  single    1.506  0.020  1.506
 HTB  CAQ  CAM  single    1.520  0.020  1.520
 HTB  CAM  CAK  single    1.523  0.020  1.523
 HTB  CBA  CBB  aromatic  1.417  0.020  1.417
 HTB  CBA  NAV  aromatic  1.313  0.020  1.313
 HTB  CBD  CBF  aromatic  1.397  0.020  1.397
 HTB  CBD  CAE  aromatic  1.395  0.020  1.395
 HTB  CBF  CAG  aromatic  1.384  0.020  1.384
 HTB  CBB  CBC  aromatic  1.389  0.020  1.389
 HTB  CAK  CAJ  single    1.523  0.020  1.523
 HTB  NAV  CBE  aromatic  1.348  0.020  1.348
 HTB  CAE  CAA  aromatic  1.385  0.020  1.385
 HTB  CAG  CAC  aromatic  1.387  0.020  1.387
 HTB  CBC  NAX  single    1.385  0.020  1.385
 HTB  CBC  CBG  aromatic  1.428  0.020  1.428
 HTB  CAL  CAJ  single    1.523  0.020  1.523
 HTB  CAL  CAN  single    1.523  0.020  1.523
 HTB  CAA  CAC  aromatic  1.401  0.020  1.401
 HTB  NAX  CAR  single    1.459  0.020  1.459
 HTB  CBE  CBG  aromatic  1.416  0.020  1.416
 HTB  CBE  CAF  aromatic  1.416  0.020  1.416
 HTB  CBG  CAH  aromatic  1.415  0.020  1.415
 HTB  CAF  CAB  aromatic  1.368  0.020  1.368
 HTB  CAN  CAR  single    1.519  0.020  1.519
 HTB  CAH  CAD  aromatic  1.369  0.020  1.369
 HTB  CAB  CAD  aromatic  1.409  0.020  1.409
 HTB  CAS  H1   single    0.970  0.020  1.090
 HTB  CAS  H2   single    0.970  0.020  1.090
 HTB  CAO  H3   single    0.970  0.020  1.090
 HTB  CAO  H4   single    0.970  0.020  1.090
 HTB  CAP  H5   single    0.970  0.020  1.090
 HTB  CAP  H6   single    0.970  0.020  1.090
 HTB  CAT  H7   single    0.970  0.020  1.090
 HTB  CAT  H8   single    0.970  0.020  1.090
 HTB  CAF  H9   single    0.930  0.020  1.080
 HTB  CAB  H10  single    0.930  0.020  1.080
 HTB  CAD  H11  single    0.930  0.020  1.080
 HTB  CAH  H12  single    0.930  0.020  1.080
 HTB  NAX  H13  single    0.890  0.020  1.040
 HTB  CAR  H14  single    0.970  0.020  1.090
 HTB  CAR  H15  single    0.970  0.020  1.090
 HTB  CAN  H16  single    0.970  0.020  1.090
 HTB  CAN  H17  single    0.970  0.020  1.090
 HTB  CAL  H18  single    0.970  0.020  1.090
 HTB  CAL  H19  single    0.970  0.020  1.090
 HTB  CAJ  H20  single    0.970  0.020  1.090
 HTB  CAJ  H21  single    0.970  0.020  1.090
 HTB  CAK  H22  single    0.970  0.020  1.090
 HTB  CAK  H23  single    0.970  0.020  1.090
 HTB  CAM  H24  single    0.970  0.020  1.090
 HTB  CAM  H25  single    0.970  0.020  1.090
 HTB  CAQ  H26  single    0.970  0.020  1.090
 HTB  CAQ  H27  single    0.970  0.020  1.090
 HTB  CAU  H28  single    0.970  0.020  1.090
 HTB  CAG  H29  single    0.930  0.020  1.080
 HTB  CAC  H30  single    0.930  0.020  1.080
 HTB  CAA  H31  single    0.930  0.020  1.080
 HTB  CAE  H32  single    0.930  0.020  1.080
 HTB  CAI  H33  single    0.930  0.020  1.080
 HTB  NAW  H34  single    0.890  0.020  1.040
 HTB  CAU  H35  single    0.970  0.020  1.090

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
 HTB  H2   CAS  H1   105.77  3.000
 HTB  H2   CAS  CBA  107.28  3.000
 HTB  H1   CAS  CBA  108.50  3.000
 HTB  H2   CAS  CAO  109.18  3.000
 HTB  H1   CAS  CAO  111.13  3.000
 HTB  CBA  CAS  CAO  114.56  3.000
 HTB  H4   CAO  H3   106.56  3.000
 HTB  H4   CAO  CAP  109.23  3.000
 HTB  H3   CAO  CAP  111.30  3.000
 HTB  H4   CAO  CAS  110.32  3.000
 HTB  H3   CAO  CAS  109.55  3.000
 HTB  CAP  CAO  CAS  109.82  3.000
 HTB  H6   CAP  H5   106.90  3.000
 HTB  H6   CAP  CAT  109.40  3.000
 HTB  H5   CAP  CAT  110.19  3.000
 HTB  H6   CAP  CAO  111.03  3.000
 HTB  H5   CAP  CAO  109.78  3.000
 HTB  CAT  CAP  CAO  109.51  3.000
 HTB  H8   CAT  H7   105.63  3.000
 HTB  H8   CAT  CBB  110.15  3.000
 HTB  H7   CAT  CBB  109.06  3.000
 HTB  H8   CAT  CAP  107.96  3.000
 HTB  H7   CAT  CAP  110.80  3.000
 HTB  CBB  CAT  CAP  112.99  3.000
 HTB  CBC  CBB  CBA  118.25  3.000
 HTB  CBC  CBB  CAT  121.00  3.000
 HTB  CBA  CBB  CAT  120.64  3.000
 HTB  NAV  CBA  CBB  123.80  3.000
 HTB  NAV  CBA  CAS  114.97  3.000
 HTB  CBB  CBA  CAS  121.16  3.000
 HTB  CBE  NAV  CBA  118.94  3.000
 HTB  CBG  CBE  CAF  119.18  3.000
 HTB  CAF  CBE  NAV  118.21  3.000
 HTB  CBG  CBE  NAV  122.60  3.000
 HTB  H9   CAF  CAB  121.13  3.000
 HTB  H9   CAF  CBE  118.09  3.000
 HTB  CAB  CAF  CBE  120.78  3.000
 HTB  H10  CAB  CAD  119.70  3.000
 HTB  H10  CAB  CAF  120.17  3.000
 HTB  CAD  CAB  CAF  120.13  3.000
 HTB  H11  CAD  CAH  119.90  3.000
 HTB  H11  CAD  CAB  119.84  3.000
 HTB  CAH  CAD  CAB  120.25  3.000
 HTB  H12  CAH  CBG  120.59  3.000
 HTB  H12  CAH  CAD  118.47  3.000
 HTB  CBG  CAH  CAD  120.93  3.000
 HTB  CBC  CBG  CAH  123.66  3.000
 HTB  CAH  CBG  CBE  118.69  3.000
 HTB  CBC  CBG  CBE  117.64  3.000
 HTB  NAX  CBC  CBG  120.51  3.000
 HTB  CBG  CBC  CBB  118.74  3.000
 HTB  NAX  CBC  CBB  120.69  3.000
 HTB  H13  NAX  CAR  110.35  3.000
 HTB  H13  NAX  CBC  112.90  3.000
 HTB  CAR  NAX  CBC  120.72  3.000
 HTB  H15  CAR  H14  105.97  3.000
 HTB  H15  CAR  CAN  109.90  3.000
 HTB  H14  CAR  CAN  109.73  3.000
 HTB  H15  CAR  NAX  110.34  3.000
 HTB  H14  CAR  NAX  109.59  3.000
 HTB  CAN  CAR  NAX  111.18  3.000
 HTB  H17  CAN  H16  106.41  3.000
 HTB  H17  CAN  CAL  110.13  3.000
 HTB  H16  CAN  CAL  109.30  3.000
 HTB  H17  CAN  CAR  109.13  3.000
 HTB  H16  CAN  CAR  109.28  3.000
 HTB  CAL  CAN  CAR  112.41  3.000
 HTB  H19  CAL  H18  106.09  3.000
 HTB  H19  CAL  CAJ  109.31  3.000
 HTB  H18  CAL  CAJ  109.28  3.000
 HTB  H19  CAL  CAN  109.31  3.000
 HTB  H18  CAL  CAN  109.63  3.000
 HTB  CAJ  CAL  CAN  113.00  3.000
 HTB  H21  CAJ  H20  106.08  3.000
 HTB  H21  CAJ  CAK  109.45  3.000
 HTB  H20  CAJ  CAK  109.37  3.000
 HTB  H21  CAJ  CAL  109.46  3.000
 HTB  H20  CAJ  CAL  109.27  3.000
 HTB  CAK  CAJ  CAL  112.98  3.000
 HTB  H23  CAK  H22  106.08  3.000
 HTB  H23  CAK  CAM  109.40  3.000
 HTB  H22  CAK  CAM  109.38  3.000
 HTB  H23  CAK  CAJ  109.23  3.000
 HTB  H22  CAK  CAJ  109.35  3.000
 HTB  CAM  CAK  CAJ  113.15  3.000
 HTB  H25  CAM  H24  106.50  3.000
 HTB  H25  CAM  CAQ  109.40  3.000
 HTB  H24  CAM  CAQ  109.24  3.000
 HTB  H25  CAM  CAK  109.37  3.000
 HTB  H24  CAM  CAK  109.80  3.000
 HTB  CAQ  CAM  CAK  112.36  3.000
 HTB  H27  CAQ  H26  106.11  3.000
 HTB  H27  CAQ  NAW  108.12  3.000
 HTB  H26  CAQ  NAW  112.31  3.000
 HTB  H27  CAQ  CAM  109.30  3.000
 HTB  H26  CAQ  CAM  109.33  3.000
 HTB  NAW  CAQ  CAM  111.49  3.000
 HTB  H34  NAW  CAU  108.60  3.000
 HTB  H34  NAW  CAQ  108.73  3.000
 HTB  CAU  NAW  CAQ  112.12  3.000
 HTB  H35  CAU  H28  106.21  3.000
 HTB  H35  CAU  CAZ  109.34  3.000
 HTB  H28  CAU  CAZ  107.60  3.000
 HTB  H35  CAU  NAW  108.21  3.000
 HTB  H28  CAU  NAW  113.66  3.000
 HTB  CAZ  CAU  NAW  111.62  3.000
 HTB  CAI  CAZ  OAY  111.32  3.000
 HTB  OAY  CAZ  CAU  117.17  3.000
 HTB  CAI  CAZ  CAU  131.52  3.000
 HTB  CBF  OAY  CAZ  107.06  3.000
 HTB  CBD  CBF  CAG  123.53  3.000
 HTB  CAG  CBF  OAY  126.36  3.000
 HTB  CBD  CBF  OAY  110.10  3.000
 HTB  H29  CAG  CAC  121.67  3.000
 HTB  H29  CAG  CBF  121.95  3.000
 HTB  CAC  CAG  CBF  116.38  3.000
 HTB  H30  CAC  CAA  119.38  3.000
 HTB  H30  CAC  CAG  119.23  3.000
 HTB  CAA  CAC  CAG  121.40  3.000
 HTB  H31  CAA  CAE  119.62  3.000
 HTB  H31  CAA  CAC  119.10  3.000
 HTB  CAE  CAA  CAC  121.28  3.000
 HTB  H32  CAE  CBD  120.86  3.000
 HTB  H32  CAE  CAA  120.88  3.000
 HTB  CBD  CAE  CAA  118.26  3.000
 HTB  CAI  CBD  CAE  135.68  3.000
 HTB  CAE  CBD  CBF  119.15  3.000
 HTB  CAI  CBD  CBF  105.16  3.000
 HTB  H33  CAI  CBD  127.72  3.000
 HTB  H33  CAI  CAZ  125.92  3.000
 HTB  CBD  CAI  CAZ  106.36  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
 HTB  CONST_01  CBE  NAV  CBA  CBB     0.00   0.0  0
 HTB  CONST_02  CBE  CBG  CBC  CBB     0.00   0.0  0
 HTB  CONST_03  CAH  CBG  CBC  CBB   180.00   0.0  0
 HTB  CONST_04  CBG  CBC  CBB  CBA     0.00   0.0  0
 HTB  CONST_05  CBG  CBE  NAV  CBA     0.00   0.0  0
 HTB  CONST_06  CAF  CBE  NAV  CBA   180.00   0.0  0
 HTB  CONST_07  CBC  CBB  CBA  NAV     0.00   0.0  0
 HTB  CONST_08  CBC  CBG  CBE  NAV     0.00   0.0  0
 HTB  CONST_09  CAH  CBG  CBE  NAV   180.00   0.0  0
 HTB  CONST_10  CAB  CAF  CBE  NAV   180.00   0.0  0
 HTB  CONST_11  CAD  CAH  CBG  CBE     0.00   0.0  0
 HTB  CONST_12  CAD  CAB  CAF  CBE     0.00   0.0  0
 HTB  CONST_13  CBC  CBG  CBE  CAF   180.00   0.0  0
 HTB  CONST_14  CAH  CBG  CBE  CAF     0.00   0.0  0
 HTB  CONST_15  CAH  CAD  CAB  CAF     0.00   0.0  0
 HTB  CONST_16  CBG  CBE  CAF  CAB     0.00   0.0  0
 HTB  CONST_17  CBG  CAH  CAD  CAB     0.00   0.0  0
 HTB  CONST_18  CBC  CBG  CAH  CAD   180.00   0.0  0
 HTB  CONST_19  CBF  CBD  CAI  CAZ     0.00   0.0  0
 HTB  CONST_20  CAE  CBD  CAI  CAZ   180.00   0.0  0
 HTB  CONST_21  CBD  CBF  OAY  CAZ     0.00   0.0  0
 HTB  CONST_22  CAG  CBF  OAY  CAZ   180.00   0.0  0
 HTB  CONST_23  CBD  CAI  CAZ  OAY     0.00   0.0  0
 HTB  CONST_24  CAI  CBD  CBF  OAY     0.00   0.0  0
 HTB  CONST_25  CAE  CBD  CBF  OAY   180.00   0.0  0
 HTB  CONST_26  CAC  CAG  CBF  OAY   180.00   0.0  0
 HTB  CONST_27  CAI  CAZ  OAY  CBF     0.00   0.0  0
 HTB  CONST_28  CAA  CAE  CBD  CBF     0.00   0.0  0
 HTB  CONST_29  CAA  CAC  CAG  CBF     0.00   0.0  0
 HTB  CONST_30  CAI  CBD  CBF  CAG   180.00   0.0  0
 HTB  CONST_31  CAE  CBD  CBF  CAG     0.00   0.0  0
 HTB  CONST_32  CAE  CAA  CAC  CAG     0.00   0.0  0
 HTB  CONST_33  CBD  CBF  CAG  CAC     0.00   0.0  0
 HTB  CONST_34  CBD  CAE  CAA  CAC     0.00   0.0  0
 HTB  CONST_35  CAI  CBD  CAE  CAA   180.00   0.0  0
 HTB  CONST_36  NAX  CBC  CBB  CAT     0.00   0.0  0
 HTB  CONST_37  NAX  CBC  CBB  CBA   180.00   0.0  0
 HTB  CONST_38  NAX  CBC  CBG  CBE   180.00   0.0  0
 HTB  CONST_39  NAX  CBC  CBG  CAH     0.00   0.0  0
 HTB  CONST_40  CBD  CAI  CAZ  CAU   180.00   0.0  0
 HTB  CONST_41  CBF  OAY  CAZ  CAU   180.00   0.0  0
 HTB  CONST_42  H9   CAF  CBE  NAV     0.00   0.0  0
 HTB  CONST_43  H12  CAH  CBG  CBE   180.00   0.0  0
 HTB  CONST_44  H10  CAB  CAF  CBE   180.00   0.0  0
 HTB  CONST_45  H11  CAD  CAB  CAF   180.00   0.0  0
 HTB  CONST_46  H33  CAI  CAZ  OAY   180.00   0.0  0
 HTB  CONST_47  H29  CAG  CBF  OAY     0.00   0.0  0
 HTB  CONST_48  H32  CAE  CBD  CBF   180.00   0.0  0
 HTB  CONST_49  H30  CAC  CAG  CBF   180.00   0.0  0
 HTB  CONST_50  H31  CAA  CAC  CAG   180.00   0.0  0
 HTB  Var_01    CAT  CAP  CAO  CAS   -64.29  30.0  1
 HTB  Var_02    CBB  CAT  CAP  CAO    51.45  30.0  1
 HTB  Var_03    CBB  CBA  CAS  CAO   -11.26  30.0  1
 HTB  Var_04    CBA  CAS  CAO  CAP    43.78  30.0  1
 HTB  Var_05    CBA  CBB  CAT  CAP   -18.85  30.0  1
 HTB  Var_06    CAI  CAZ  CAU  NAW   119.98  30.0  2
 HTB  Var_07    CAN  CAR  NAX  CBC  -155.33  30.0  3
 HTB  Var_08    CAZ  CAU  NAW  CAQ   178.56  30.0  1
 HTB  Var_09    CAL  CAN  CAR  NAX  -174.47  30.0  1
 HTB  Var_10    CAJ  CAL  CAN  CAR   179.83  30.0  1
 HTB  Var_11    CAK  CAJ  CAL  CAN  -178.66  30.0  3
 HTB  Var_12    CAM  CAK  CAJ  CAL   179.96  30.0  1
 HTB  Var_13    CAQ  CAM  CAK  CAJ  -179.42  30.0  1
 HTB  Var_14    NAW  CAQ  CAM  CAK  -179.65  30.0  1
 HTB  Var_15    CAU  NAW  CAQ  CAM   179.26  30.0  1

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
 HTB  plan-1  CAU  0.020
 HTB  plan-1  CAZ  0.020
 HTB  plan-1  OAY  0.020
 HTB  plan-1  CBF  0.020
 HTB  plan-1  CAG  0.020
 HTB  plan-1  CAC  0.020
 HTB  plan-1  CAA  0.020
 HTB  plan-1  CAE  0.020
 HTB  plan-1  CBD  0.020
 HTB  plan-1  CAI  0.020
 HTB  plan-1  H29  0.020
 HTB  plan-1  H30  0.020
 HTB  plan-1  H31  0.020
 HTB  plan-1  H32  0.020
 HTB  plan-1  H33  0.020
 HTB  plan-2  CAS  0.020
 HTB  plan-2  CAT  0.020
 HTB  plan-2  CBB  0.020
 HTB  plan-2  CBA  0.020
 HTB  plan-2  NAV  0.020
 HTB  plan-2  CBE  0.020
 HTB  plan-2  CAF  0.020
 HTB  plan-2  CAB  0.020
 HTB  plan-2  CAD  0.020
 HTB  plan-2  CAH  0.020
 HTB  plan-2  CBG  0.020
 HTB  plan-2  CBC  0.020
 HTB  plan-2  NAX  0.020
 HTB  plan-2  H9   0.020
 HTB  plan-2  H10  0.020
 HTB  plan-2  H11  0.020
 HTB  plan-2  H12  0.020
 HTB  plan-3  CBC  0.020
 HTB  plan-3  NAX  0.020
 HTB  plan-3  CAR  0.020
 HTB  plan-3  H13  0.020

