# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:30:06 2022
#   Inital geometry file: a 145 line input string
#   Ligand name: 2'-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(C)CC6
#
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
 HT1  HT1  2'-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole  ligand  62  34  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HT1
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
 HT1  C1    C  CR6   0   0.394   0.2228  -0.2397    8.6888
 HT1  O1    O  O2    0  -0.464   0.3409  -0.2616   10.0225
 HT1  C2    C  CR16  0  -0.332  -1.0668  -0.4247    8.1774
 HT1  C3    C  CR16  0  -0.269  -1.2866  -0.4119    6.8183
 HT1  C4    C  CR6   0  -0.015  -0.2318  -0.2174    5.9195
 HT1  C5    C  CR16  0  -0.288   1.0474  -0.0379    6.4375
 HT1  C6    C  CR16  0  -0.369   1.2830  -0.0476    7.8041
 HT1  C7    C  CR5   0   0.492  -0.5058  -0.2007    4.4887
 HT1  N1    N  NR15  0  -0.742   0.4662  -0.0971    3.5407
 HT1  C8    C  CR56  0   0.377  -0.1458  -0.1081    2.3174
 HT1  C9    C  CR56  0   0.157  -1.5167  -0.2227    2.6108
 HT1  N2    N  N     0  -0.486  -1.7050  -0.2773    3.9634
 HT1  C10   C  CR16  0  -0.326  -2.4393  -0.2589    1.5666
 HT1  C11   C  CR16  0  -0.316  -1.9628  -0.1841    0.2734
 HT1  C12   C  CR6   0  -0.005  -0.5861  -0.0758   -0.0098
 HT1  C13   C  CR16  0  -0.368   0.3442  -0.0342    1.0263
 HT1  C14   C  CR5   0   0.474  -0.1014   0.0008   -1.3849
 HT1  N3    N  NR15  0  -0.747  -0.9074  -0.1839   -2.4726
 HT1  C15   C  CR56  0   0.368  -0.1329  -0.0459   -3.5911
 HT1  C16   C  CR56  0   0.133   1.1528   0.2267   -3.0972
 HT1  N4    N  N     0  -0.485   1.1364   0.2497   -1.7248
 HT1  C17   C  CR16  0  -0.333   2.1890   0.4211   -4.0047
 HT1  C18   C  CR16  0  -0.366   1.9109   0.3433   -5.3580
 HT1  C19   C  CR6   0   0.356   0.6168   0.0516   -5.8500
 HT1  C20   C  CR16  0  -0.420  -0.4250  -0.1517   -4.9406
 HT1  N5    N  NT    0  -0.520   0.3630  -0.0678   -7.2191
 HT1  C21   C  CH2   0  -0.314   1.4813  -0.0441   -8.1387
 HT1  C22   C  CH2   0  -0.276   1.0574  -0.5826   -9.4935
 HT1  N6    N  NT    0  -0.412  -0.0581   0.1675  -10.0287
 HT1  C23   C  CH2   0  -0.282  -1.1754   0.1108   -9.1104
 HT1  C24   C  CH2   0  -0.306  -0.7807   0.6573   -7.7534
 HT1  C25   C  CH3   0  -0.519  -0.4253  -0.2835  -11.3508
 HT1  C26   C  CH2   0  -0.193   1.6204  -0.0534   10.6114
 HT1  C27   C  CH3   0  -0.682   1.4583  -0.1040   12.1112
 HT1  H2    H  HCR6  0   0.268  -1.8922  -0.5766    8.8614
 HT1  H3    H  HCR6  0   0.259  -2.2899  -0.5558    6.4405
 HT1  H5    H  HCR6  0   0.251   1.8979   0.1200    5.7864
 HT1  H6    H  HCR6  0   0.287   2.2943   0.0997    8.1564
 HT1  HN1   H  HNR5  0   0.425   1.4595  -0.0423    3.6978
 HT1  H10   H  HCR6  0   0.261  -3.5007  -0.3381    1.7616
 HT1  H11   H  HCR6  0   0.242  -2.6858  -0.1992   -0.5312
 HT1  H13   H  HCR6  0   0.266   1.4026   0.0496    0.8192
 HT1  HN3   H  HNR5  0   0.419  -1.8891  -0.4068   -2.4647
 HT1  H17   H  HCR6  0   0.252   3.1929   0.6433   -3.6661
 HT1  H18   H  HCR6  0   0.265   2.7208   0.5232   -6.0503
 HT1  H20   H  HCR6  0   0.268  -1.4233  -0.4065   -5.2711
 HT1  H211  H  HCH2  0   0.210   1.8920   0.9699   -8.2616
 HT1  H212  H  HCH2  0   0.251   2.2833  -0.6788   -7.7600
 HT1  H221  H  HCH2  0   0.240   1.9041  -0.5081  -10.1804
 HT1  H222  H  HCH2  0   0.192   0.8158  -1.6552   -9.3910
 HT1  H231  H  HCH2  0   0.239  -1.9978   0.7124   -9.5052
 HT1  H232  H  HCH2  0   0.192  -1.5543  -0.9194   -8.9900
 HT1  H241  H  HCH2  0   0.254  -1.6334   0.5674   -7.0840
 HT1  H242  H  HCH2  0   0.214  -0.5498   1.7292   -7.8461
 HT1  H251  H  HCH3  0   0.234  -1.2433   0.3256  -11.7383
 HT1  H252  H  HCH3  0   0.234   0.4218  -0.1795  -12.0302
 HT1  H253  H  HCH3  0   0.192  -0.7498  -1.3357  -11.3777
 HT1  H261  H  HCH2  0   0.229   2.0230   0.9163   10.3005
 HT1  H262  H  HCH2  0   0.229   2.3195  -0.8259   10.2753
 HT1  H271  H  HCH3  0   0.239   2.4251   0.0679   12.5832
 HT1  H272  H  HCH3  0   0.236   0.7719   0.6656   12.4641
 HT1  H273  H  HCH3  0   0.236   1.0919  -1.0761   12.4405

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
 HT1  C1   O1    single    1.339  0.020  1.339
 HT1  C1   C2    aromatic  1.400  0.020  1.400
 HT1  C1   C6    aromatic  1.394  0.020  1.394
 HT1  O1   C26   single    1.424  0.020  1.424
 HT1  C2   C3    aromatic  1.377  0.020  1.377
 HT1  C2   H2    single    0.930  0.020  1.080
 HT1  C3   C4    aromatic  1.399  0.020  1.399
 HT1  C3   H3    single    0.930  0.020  1.080
 HT1  C4   C5    aromatic  1.392  0.020  1.392
 HT1  C4   C7    single    1.457  0.020  1.457
 HT1  C5   C6    aromatic  1.387  0.020  1.387
 HT1  C5   H5    single    0.930  0.020  1.080
 HT1  C6   H6    single    0.930  0.020  1.080
 HT1  C7   N1    aromatic  1.362  0.020  1.362
 HT1  C7   N2    aromatic  1.311  0.020  1.311
 HT1  N1   C8    aromatic  1.368  0.020  1.368
 HT1  N1   HN1   single    0.860  0.020  1.020
 HT1  C8   C9    aromatic  1.407  0.020  1.407
 HT1  C8   C13   aromatic  1.383  0.020  1.383
 HT1  C9   N2    aromatic  1.367  0.020  1.367
 HT1  C9   C10   aromatic  1.394  0.020  1.394
 HT1  C10  C11   aromatic  1.380  0.020  1.380
 HT1  C10  H10   single    0.930  0.020  1.080
 HT1  C11  C12   aromatic  1.410  0.020  1.410
 HT1  C11  H11   single    0.930  0.020  1.080
 HT1  C12  C13   aromatic  1.393  0.020  1.393
 HT1  C12  C14   single    1.460  0.020  1.460
 HT1  C13  H13   single    0.930  0.020  1.080
 HT1  C14  N3    aromatic  1.366  0.020  1.366
 HT1  C14  N4    aromatic  1.308  0.020  1.308
 HT1  N3   C15   aromatic  1.367  0.020  1.367
 HT1  N3   HN3   single    0.860  0.020  1.020
 HT1  C15  C16   aromatic  1.404  0.020  1.404
 HT1  C15  C20   aromatic  1.385  0.020  1.385
 HT1  C16  N4    aromatic  1.373  0.020  1.373
 HT1  C16  C17   aromatic  1.391  0.020  1.391
 HT1  C17  C18   aromatic  1.384  0.020  1.384
 HT1  C17  H17   single    0.930  0.020  1.080
 HT1  C18  C19   aromatic  1.415  0.020  1.415
 HT1  C18  H18   single    0.930  0.020  1.080
 HT1  C19  C20   aromatic  1.398  0.020  1.398
 HT1  C19  N5    single    1.398  0.020  1.398
 HT1  C20  H20   single    0.930  0.020  1.080
 HT1  N5   C21   single    1.448  0.020  1.448
 HT1  N5   C24   single    1.456  0.020  1.456
 HT1  C21  C22   single    1.518  0.020  1.518
 HT1  C21  H211  single    0.970  0.020  1.090
 HT1  C21  H212  single    0.970  0.020  1.090
 HT1  C22  N6    single    1.447  0.020  1.447
 HT1  C22  H221  single    0.970  0.020  1.090
 HT1  C22  H222  single    0.970  0.020  1.090
 HT1  N6   C23   single    1.447  0.020  1.447
 HT1  N6   C25   single    1.444  0.020  1.444
 HT1  C23  C24   single    1.515  0.020  1.515
 HT1  C23  H231  single    0.970  0.020  1.090
 HT1  C23  H232  single    0.970  0.020  1.090
 HT1  C24  H241  single    0.970  0.020  1.090
 HT1  C24  H242  single    0.970  0.020  1.090
 HT1  C25  H251  single    0.970  0.020  1.090
 HT1  C25  H252  single    0.970  0.020  1.090
 HT1  C25  H253  single    0.970  0.020  1.090
 HT1  C26  C27   single    1.509  0.020  1.509
 HT1  C26  H261  single    0.970  0.020  1.090
 HT1  C26  H262  single    0.970  0.020  1.090
 HT1  C27  H271  single    0.970  0.020  1.090
 HT1  C27  H272  single    0.970  0.020  1.090
 HT1  C27  H273  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
 HT1  C6    C1   C2    119.15  3.000
 HT1  C6    C1   O1    124.56  3.000
 HT1  C2    C1   O1    116.30  3.000
 HT1  C26   O1   C1    119.26  3.000
 HT1  H2    C2   C3    120.21  3.000
 HT1  H2    C2   C1    119.36  3.000
 HT1  C3    C2   C1    120.43  3.000
 HT1  H3    C3   C4    119.55  3.000
 HT1  H3    C3   C2    119.45  3.000
 HT1  C4    C3   C2    121.00  3.000
 HT1  C7    C4   C5    122.48  3.000
 HT1  C7    C4   C3    119.38  3.000
 HT1  C5    C4   C3    118.14  3.000
 HT1  H5    C5   C6    117.41  3.000
 HT1  H5    C5   C4    121.12  3.000
 HT1  C6    C5   C4    121.47  3.000
 HT1  H6    C6   C5    118.63  3.000
 HT1  H6    C6   C1    121.56  3.000
 HT1  C5    C6   C1    119.81  3.000
 HT1  N2    C7   N1    112.23  3.000
 HT1  N2    C7   C4    124.38  3.000
 HT1  N1    C7   C4    123.39  3.000
 HT1  HN1   N1   C8    125.54  3.000
 HT1  HN1   N1   C7    126.83  3.000
 HT1  C8    N1   C7    107.62  3.000
 HT1  C13   C8   C9    122.98  3.000
 HT1  C13   C8   N1    132.53  3.000
 HT1  C9    C8   N1    104.49  3.000
 HT1  C10   C9   N2    130.48  3.000
 HT1  C10   C9   C8    119.40  3.000
 HT1  N2    C9   C8    110.12  3.000
 HT1  C9    N2   C7    105.55  3.000
 HT1  H10   C10  C11   120.76  3.000
 HT1  H10   C10  C9    121.07  3.000
 HT1  C11   C10  C9    118.16  3.000
 HT1  H11   C11  C12   120.29  3.000
 HT1  H11   C11  C10   117.73  3.000
 HT1  C12   C11  C10   121.98  3.000
 HT1  C14   C12  C13   118.51  3.000
 HT1  C14   C12  C11   121.16  3.000
 HT1  C13   C12  C11   120.33  3.000
 HT1  H13   C13  C12   120.88  3.000
 HT1  H13   C13  C8    121.98  3.000
 HT1  C12   C13  C8    117.14  3.000
 HT1  N4    C14  N3    112.16  3.000
 HT1  N4    C14  C12   124.69  3.000
 HT1  N3    C14  C12   123.15  3.000
 HT1  HN3   N3   C15   125.53  3.000
 HT1  HN3   N3   C14   126.79  3.000
 HT1  C15   N3   C14   107.66  3.000
 HT1  C20   C15  C16   123.43  3.000
 HT1  C20   C15  N3    132.06  3.000
 HT1  C16   C15  N3    104.51  3.000
 HT1  C17   C16  N4    131.21  3.000
 HT1  C17   C16  C15   118.66  3.000
 HT1  N4    C16  C15   110.12  3.000
 HT1  C16   N4   C14   105.55  3.000
 HT1  H17   C17  C18   120.25  3.000
 HT1  H17   C17  C16   121.02  3.000
 HT1  C18   C17  C16   118.72  3.000
 HT1  H18   C18  C19   119.81  3.000
 HT1  H18   C18  C17   117.81  3.000
 HT1  C19   C18  C17   122.37  3.000
 HT1  N5    C19  C20   119.31  3.000
 HT1  N5    C19  C18   121.62  3.000
 HT1  C20   C19  C18   119.05  3.000
 HT1  H20   C20  C19   121.55  3.000
 HT1  H20   C20  C15   120.69  3.000
 HT1  C19   C20  C15   117.75  3.000
 HT1  C24   N5   C21   111.44  3.000
 HT1  C24   N5   C19   117.36  3.000
 HT1  C21   N5   C19   118.72  3.000
 HT1  H212  C21  H211  107.48  3.000
 HT1  H212  C21  C22   107.99  3.000
 HT1  H211  C21  C22   109.34  3.000
 HT1  H212  C21  N5    109.75  3.000
 HT1  H211  C21  N5    111.96  3.000
 HT1  C22   C21  N5    110.20  3.000
 HT1  H222  C22  H221  107.10  3.000
 HT1  H222  C22  N6    111.67  3.000
 HT1  H221  C22  N6    109.24  3.000
 HT1  H222  C22  C21   108.83  3.000
 HT1  H221  C22  C21   108.69  3.000
 HT1  N6    C22  C21   111.19  3.000
 HT1  C25   N6   C23   111.85  3.000
 HT1  C25   N6   C22   111.88  3.000
 HT1  C23   N6   C22   109.89  3.000
 HT1  H232  C23  H231  107.14  3.000
 HT1  H232  C23  C24   109.16  3.000
 HT1  H231  C23  C24   108.72  3.000
 HT1  H232  C23  N6    111.76  3.000
 HT1  H231  C23  N6    109.28  3.000
 HT1  C24   C23  N6    110.67  3.000
 HT1  H242  C24  H241  107.27  3.000
 HT1  H242  C24  C23   109.30  3.000
 HT1  H241  C24  C23   108.49  3.000
 HT1  H242  C24  N5    110.57  3.000
 HT1  H241  C24  N5    110.42  3.000
 HT1  C23   C24  N5    110.71  3.000
 HT1  H253  C25  H252  107.74  3.000
 HT1  H253  C25  H251  107.69  3.000
 HT1  H252  C25  H251  107.92  3.000
 HT1  H253  C25  N6    113.31  3.000
 HT1  H252  C25  N6    110.05  3.000
 HT1  H251  C25  N6    109.96  3.000
 HT1  H262  C26  H261  107.64  3.000
 HT1  H262  C26  C27   110.48  3.000
 HT1  H261  C26  C27   110.57  3.000
 HT1  H262  C26  O1    110.10  3.000
 HT1  H261  C26  O1    110.03  3.000
 HT1  C27   C26  O1    108.03  3.000
 HT1  H273  C27  H272  108.68  3.000
 HT1  H273  C27  H271  107.95  3.000
 HT1  H272  C27  H271  107.89  3.000
 HT1  H273  C27  C26   111.49  3.000
 HT1  H272  C27  C26   111.45  3.000
 HT1  H271  C27  C26   109.26  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
 HT1  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 HT1  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 HT1  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 HT1  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 HT1  CONST_05  C7    C4   C3   C2    180.00   0.0  0
 HT1  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 HT1  CONST_07  C6    C5   C4   C3      0.00   0.0  0
 HT1  CONST_08  N1    C7   C4   C3    180.00   0.0  0
 HT1  CONST_09  N2    C7   C4   C3      0.00   0.0  0
 HT1  CONST_10  C8    N1   C7   C4    180.00   0.0  0
 HT1  CONST_11  C9    N2   C7   C4    180.00   0.0  0
 HT1  CONST_12  N1    C7   C4   C5      0.00   0.0  0
 HT1  CONST_13  N2    C7   C4   C5    180.00   0.0  0
 HT1  CONST_14  C7    C4   C5   C6    180.00   0.0  0
 HT1  CONST_15  C9    C8   N1   C7      0.00   0.0  0
 HT1  CONST_16  C13   C8   N1   C7    180.00   0.0  0
 HT1  CONST_17  C8    C9   N2   C7      0.00   0.0  0
 HT1  CONST_18  C10   C9   N2   C7    180.00   0.0  0
 HT1  CONST_19  C9    N2   C7   N1      0.00   0.0  0
 HT1  CONST_20  N2    C9   C8   N1      0.00   0.0  0
 HT1  CONST_21  C10   C9   C8   N1    180.00   0.0  0
 HT1  CONST_22  C12   C13  C8   N1    180.00   0.0  0
 HT1  CONST_23  N2    C7   N1   C8      0.00   0.0  0
 HT1  CONST_24  C11   C10  C9   C8      0.00   0.0  0
 HT1  CONST_25  C11   C12  C13  C8      0.00   0.0  0
 HT1  CONST_26  C14   C12  C13  C8    180.00   0.0  0
 HT1  CONST_27  C12   C13  C8   C9      0.00   0.0  0
 HT1  CONST_28  C12   C11  C10  C9      0.00   0.0  0
 HT1  CONST_29  C13   C8   C9   N2    180.00   0.0  0
 HT1  CONST_30  C11   C10  C9   N2    180.00   0.0  0
 HT1  CONST_31  C13   C8   C9   C10     0.00   0.0  0
 HT1  CONST_32  C13   C12  C11  C10     0.00   0.0  0
 HT1  CONST_33  C14   C12  C11  C10   180.00   0.0  0
 HT1  CONST_34  N3    C14  C12  C11     0.00   0.0  0
 HT1  CONST_35  N4    C14  C12  C11   180.00   0.0  0
 HT1  CONST_36  C15   N3   C14  C12   180.00   0.0  0
 HT1  CONST_37  C16   N4   C14  C12   180.00   0.0  0
 HT1  CONST_38  N3    C14  C12  C13   180.00   0.0  0
 HT1  CONST_39  N4    C14  C12  C13     0.00   0.0  0
 HT1  CONST_40  C16   C15  N3   C14     0.00   0.0  0
 HT1  CONST_41  C20   C15  N3   C14   180.00   0.0  0
 HT1  CONST_42  C15   C16  N4   C14     0.00   0.0  0
 HT1  CONST_43  C17   C16  N4   C14   180.00   0.0  0
 HT1  CONST_44  C16   N4   C14  N3      0.00   0.0  0
 HT1  CONST_45  N4    C16  C15  N3      0.00   0.0  0
 HT1  CONST_46  C17   C16  C15  N3    180.00   0.0  0
 HT1  CONST_47  C19   C20  C15  N3    180.00   0.0  0
 HT1  CONST_48  N4    C14  N3   C15     0.00   0.0  0
 HT1  CONST_49  C18   C17  C16  C15     0.00   0.0  0
 HT1  CONST_50  C18   C19  C20  C15     0.00   0.0  0
 HT1  CONST_51  C19   C20  C15  C16     0.00   0.0  0
 HT1  CONST_52  C19   C18  C17  C16     0.00   0.0  0
 HT1  CONST_53  C20   C15  C16  N4    180.00   0.0  0
 HT1  CONST_54  C18   C17  C16  N4    180.00   0.0  0
 HT1  CONST_55  C20   C15  C16  C17     0.00   0.0  0
 HT1  CONST_56  C20   C19  C18  C17     0.00   0.0  0
 HT1  CONST_57  N5    C19  C20  C15   180.00   0.0  0
 HT1  CONST_58  N5    C19  C18  C17   180.00   0.0  0
 HT1  CONST_59  C3    C2   C1   O1    180.00   0.0  0
 HT1  CONST_60  C5    C6   C1   O1    180.00   0.0  0
 HT1  CONST_61  H3    C3   C2   C1    180.00   0.0  0
 HT1  CONST_62  H5    C5   C6   C1    180.00   0.0  0
 HT1  CONST_63  H6    C6   C1   C2    180.00   0.0  0
 HT1  CONST_64  H2    C2   C3   C4    180.00   0.0  0
 HT1  CONST_65  HN1   N1   C7   C4      0.00   0.0  0
 HT1  CONST_66  H13   C13  C8   N1      0.00   0.0  0
 HT1  CONST_67  H10   C10  C9   C8    180.00   0.0  0
 HT1  CONST_68  H11   C11  C10  C9    180.00   0.0  0
 HT1  CONST_69  HN3   N3   C14  C12     0.00   0.0  0
 HT1  CONST_70  H20   C20  C15  N3      0.00   0.0  0
 HT1  CONST_71  H17   C17  C16  C15   180.00   0.0  0
 HT1  CONST_72  H18   C18  C17  C16   180.00   0.0  0
 HT1  Var_01    C21   N5   C19  C18     7.20  30.0  2
 HT1  Var_02    C22   C21  N5   C19   163.53  30.0  1
 HT1  Var_03    C23   C24  N5   C19  -162.65  30.0  1
 HT1  Var_04    N6    C22  C21  N5     56.98  30.0  1
 HT1  Var_05    N6    C23  C24  N5    -56.82  30.0  1
 HT1  Var_06    C23   N6   C22  C21   -58.38  30.0  1
 HT1  Var_07    C24   C23  N6   C22    58.08  30.0  1
 HT1  Var_08    H251  C25  N6   C22  -177.93  30.0  3
 HT1  Var_09    C27   C26  O1   C1    178.96  30.0  3
 HT1  Var_10    H271  C27  C26  O1   -179.18  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
 HT1  plan-1  C1   0.020
 HT1  plan-1  O1   0.020
 HT1  plan-1  C2   0.020
 HT1  plan-1  C3   0.020
 HT1  plan-1  C4   0.020
 HT1  plan-1  C5   0.020
 HT1  plan-1  C6   0.020
 HT1  plan-1  C7   0.020
 HT1  plan-1  H2   0.020
 HT1  plan-1  H3   0.020
 HT1  plan-1  H5   0.020
 HT1  plan-1  H6   0.020
 HT1  plan-2  C4   0.020
 HT1  plan-2  C7   0.020
 HT1  plan-2  N1   0.020
 HT1  plan-2  C8   0.020
 HT1  plan-2  C9   0.020
 HT1  plan-2  N2   0.020
 HT1  plan-2  C10  0.020
 HT1  plan-2  C11  0.020
 HT1  plan-2  C12  0.020
 HT1  plan-2  C13  0.020
 HT1  plan-2  C14  0.020
 HT1  plan-2  HN1  0.020
 HT1  plan-2  H10  0.020
 HT1  plan-2  H11  0.020
 HT1  plan-2  H13  0.020
 HT1  plan-3  C12  0.020
 HT1  plan-3  C14  0.020
 HT1  plan-3  N3   0.020
 HT1  plan-3  C15  0.020
 HT1  plan-3  C16  0.020
 HT1  plan-3  N4   0.020
 HT1  plan-3  C17  0.020
 HT1  plan-3  C18  0.020
 HT1  plan-3  C19  0.020
 HT1  plan-3  C20  0.020
 HT1  plan-3  N5   0.020
 HT1  plan-3  HN3  0.020
 HT1  plan-3  H17  0.020
 HT1  plan-3  H18  0.020
 HT1  plan-3  H20  0.020

