# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:24:39 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
#
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
 FTW  FTW  5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide  ligand  85  44  .  2021-08-09  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FTW
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
 FTW  C8   C  CR16  0  -0.310  -7.9860   0.5537   0.7615
 FTW  C5   C  CR16  0  -0.329  -5.4443   1.3723   1.5607
 FTW  C6   C  CR16  0  -0.248  -6.1692   0.5069   2.3350
 FTW  N1   N  NH1   0  -0.646  -2.9169   2.1398  -0.2688
 FTW  N3   N  NR5   0  -0.345  -0.3777  -0.9835  -0.6819
 FTW  C4   C  CR66  0   0.096  -5.9655   1.8711   0.3419
 FTW  C1   C  C     0   0.524  -1.7270   2.1079   0.3506
 FTW  C3   C  CR6   0   0.059  -5.2449   2.7765  -0.4908
 FTW  C7   C  CR16  0  -0.260  -7.4530   0.0885   1.9319
 FTW  C9   C  CR66  0   0.113  -7.2628   1.4514  -0.0584
 FTW  C10  C  CR16  0  -0.326  -7.8124   1.9409  -1.2674
 FTW  C11  C  CR16  0  -0.246  -7.1056   2.8110  -2.0470
 FTW  C12  C  CR16  0  -0.320  -5.8166   3.2247  -1.6528
 FTW  C13  C  CR5   0   0.113  -0.9014   0.9159   0.0763
 FTW  N2   N  N     0  -0.311  -1.3666  -0.1069  -0.6278
 FTW  C15  C  CH2   0  -0.270  -1.3475  -3.2321  -0.4412
 FTW  N4   N  NH1   0  -0.612  -1.5739  -4.4523  -1.1869
 FTW  C16  C  CT    0   0.053  -2.2579  -5.5467  -0.4899
 FTW  C17  C  CH3   0  -0.664  -1.4544  -5.9628   0.7399
 FTW  C18  C  CH3   0  -0.653  -3.6890  -5.1807  -0.0819
 FTW  C19  C  CH2   0  -0.130  -2.2696  -6.6910  -1.5086
 FTW  O2   O  OH1   0  -0.669  -2.9398  -7.8088  -0.9783
 FTW  C20  C  CR5   0   0.440   0.7182  -0.5566  -0.0182
 FTW  C21  C  CR5   0  -0.180   0.4231   0.6862   0.4842
 FTW  C22  C  CH2   0  -0.328   1.4238   1.4863   1.2453
 FTW  N5   N  NT    0  -0.422   2.7459   0.9231   1.0248
 FTW  C23  C  CH2   0  -0.386   3.7567   1.6433   1.7775
 FTW  C24  C  CR6   0   0.082   5.1551   1.3382   1.3153
 FTW  C25  C  CR16  0  -0.317   6.0401   0.7150   2.1506
 FTW  C26  C  CR16  0  -0.403   7.3628   0.4113   1.7686
 FTW  C27  C  CR6   0   0.342   7.8041   0.7473   0.5153
 FTW  O3   O  O2    0  -0.462   9.0397   0.5021   0.0500
 FTW  C28  C  CH3   0  -0.435   9.9534  -0.1798   0.8850
 FTW  C29  C  CR66  0  -0.019   6.9258   1.4079  -0.3984
 FTW  C30  C  CR66  0   0.096   5.5954   1.6973   0.0059
 FTW  C31  C  CR16  0  -0.325   4.7459   2.3539  -0.9171
 FTW  C32  C  CR16  0  -0.248   5.1904   2.7104  -2.1621
 FTW  C33  C  CR16  0  -0.258   6.5083   2.4188  -2.5565
 FTW  C34  C  CR16  0  -0.285   7.3572   1.7798  -1.6928
 FTW  C35  C  CH2   0  -0.288   2.7831  -0.5104   1.2525
 FTW  C36  C  CH2   0  -0.511   2.0152  -1.2542   0.1609
 FTW  H1   H  HCR6  0   0.257  -8.9742   0.2398   0.4477
 FTW  H2   H  HCR6  0   0.253  -4.4609   1.6758   1.8927
 FTW  H3   H  HCR6  0   0.260  -5.7536   0.1385   3.2638
 FTW  H4   H  HNH1  0   0.405  -3.1393   1.3983  -0.9151
 FTW  H5   H  HCH2  0   0.258  -3.8293   3.5857   0.9114
 FTW  H6   H  HCH2  0   0.268  -3.5726   4.0765  -0.7489
 FTW  H7   H  HCR6  0   0.260  -8.0140  -0.5986   2.5515
 FTW  H8   H  HCR6  0   0.257  -8.8026   1.6151  -1.5623
 FTW  H9   H  HCR6  0   0.260  -7.5266   3.1859  -2.9704
 FTW  H10  H  HCR6  0   0.258  -5.2663   3.9096  -2.2866
 FTW  H11  H  HCH2  0   0.270  -1.1082  -2.0848  -2.2631
 FTW  H12  H  HCH2  0   0.270   0.4006  -2.6743  -1.5793
 FTW  H13  H  HCH2  0   0.235  -0.7477  -3.4478   0.4455
 FTW  H14  H  HCH2  0   0.212  -2.2659  -2.7402  -0.0923
 FTW  H15  H  HNH1  0   0.340  -2.1155  -4.2159  -2.0124
 FTW  H17  H  HCH3  0   0.229  -1.4884  -5.2057   1.5245
 FTW  H18  H  HCH3  0   0.239  -1.8559  -6.8821   1.1646
 FTW  H19  H  HCH3  0   0.226  -0.4079  -6.1357   0.4815
 FTW  H20  H  HCH3  0   0.219  -4.2794  -4.8856  -0.9533
 FTW  H21  H  HCH3  0   0.231  -4.1982  -6.0153   0.3994
 FTW  H22  H  HCH3  0   0.227  -3.6979  -4.3473   0.6225
 FTW  H23  H  HCH2  0   0.191  -2.7602  -6.3378  -2.4287
 FTW  H24  H  HCH2  0   0.202  -1.2307  -6.9281  -1.7711
 FTW  H25  H  HOH1  0   0.456  -2.8421  -8.5366  -1.5980
 FTW  H26  H  HCH2  0   0.247   1.4222   2.5252   0.9079
 FTW  H27  H  HCH2  0   0.211   1.1537   1.5086   2.3153
 FTW  H29  H  HCH2  0   0.247   3.5589   2.7136   1.6571
 FTW  H30  H  HCH2  0   0.230   3.6853   1.4428   2.8592
 FTW  H31  H  HCR6  0   0.254   5.7223   0.4337   3.1478
 FTW  H32  H  HCR6  0   0.279   8.0036  -0.0910   2.4804
 FTW  H33  H  HCH3  0   0.230  10.1710   0.3824   1.7965
 FTW  H34  H  HCH3  0   0.230   9.5875  -1.1718   1.1613
 FTW  H35  H  HCH3  0   0.261  10.8714  -0.2902   0.3135
 FTW  H36  H  HCR6  0   0.255   3.7236   2.5640  -0.6387
 FTW  H37  H  HCR6  0   0.256   4.5230   3.2146  -2.8492
 FTW  H38  H  HCR6  0   0.256   6.8506   2.7008  -3.5435
 FTW  H39  H  HCR6  0   0.253   8.3683   1.5616  -2.0069
 FTW  H40  H  HCH2  0   0.256   3.8199  -0.8445   1.2438
 FTW  H41  H  HCH2  0   0.206   2.3695  -0.7757   2.2399
 FTW  H42  H  HCH2  0   0.258   1.8794  -2.2988   0.4514
 FTW  H43  H  HCH2  0   0.261   2.5897  -1.2494  -0.7696
 FTW  C2   C  CH2   0  -0.362  -3.8595   3.2288  -0.1203
 FTW  C14  C  CH2   0  -0.326  -0.5756  -2.2618  -1.3274
 FTW  O1   O  O     0  -0.492  -1.3296   2.9903   1.1027

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
 FTW  C8   C7   aromatic  1.368  0.020  1.368
 FTW  C8   C9   aromatic  1.415  0.020  1.415
 FTW  C7   C6   aromatic  1.409  0.020  1.409
 FTW  C10  C9   aromatic  1.415  0.020  1.415
 FTW  C10  C11  aromatic  1.365  0.020  1.365
 FTW  C9   C4   aromatic  1.421  0.020  1.421
 FTW  C6   C5   aromatic  1.369  0.020  1.369
 FTW  C11  C12  aromatic  1.410  0.020  1.410
 FTW  C4   C5   aromatic  1.416  0.020  1.416
 FTW  C4   C3   aromatic  1.426  0.020  1.426
 FTW  C12  C3   aromatic  1.370  0.020  1.370
 FTW  C3   C2   single    1.504  0.020  1.504
 FTW  C2   N1   single    1.448  0.020  1.448
 FTW  N1   C1   single    1.342  0.020  1.342
 FTW  C19  O2   single    1.407  0.020  1.407
 FTW  C19  C16  single    1.532  0.020  1.532
 FTW  C1   O1   double    1.226  0.020  1.226
 FTW  C1   C13  single    1.476  0.020  1.476
 FTW  N2   C13  aromatic  1.326  0.020  1.326
 FTW  N2   N3   aromatic  1.323  0.020  1.323
 FTW  C28  O3   single    1.413  0.020  1.413
 FTW  C15  C14  single    1.524  0.020  1.524
 FTW  C15  N4   single    1.448  0.020  1.448
 FTW  C18  C16  single    1.532  0.020  1.532
 FTW  C13  C21  aromatic  1.405  0.020  1.405
 FTW  C14  N3   single    1.446  0.020  1.446
 FTW  C16  N4   single    1.467  0.020  1.467
 FTW  C16  C17  single    1.527  0.020  1.527
 FTW  N3   C20  aromatic  1.350  0.020  1.350
 FTW  O3   C27  single    1.343  0.020  1.343
 FTW  C21  C20  aromatic  1.373  0.020  1.373
 FTW  C21  C22  single    1.490  0.020  1.490
 FTW  C20  C36  single    1.484  0.020  1.484
 FTW  C26  C27  aromatic  1.371  0.020  1.371
 FTW  C26  C25  aromatic  1.410  0.020  1.410
 FTW  C27  C29  aromatic  1.429  0.020  1.429
 FTW  C22  N5   single    1.454  0.020  1.454
 FTW  C25  C24  aromatic  1.367  0.020  1.367
 FTW  C36  C35  single    1.528  0.020  1.528
 FTW  C29  C34  aromatic  1.414  0.020  1.414
 FTW  C29  C30  aromatic  1.420  0.020  1.420
 FTW  C34  C33  aromatic  1.369  0.020  1.369
 FTW  C35  N5   single    1.452  0.020  1.452
 FTW  N5   C23  single    1.452  0.020  1.452
 FTW  C24  C30  aromatic  1.427  0.020  1.427
 FTW  C24  C23  single    1.504  0.020  1.504
 FTW  C30  C31  aromatic  1.416  0.020  1.416
 FTW  C33  C32  aromatic  1.406  0.020  1.406
 FTW  C31  C32  aromatic  1.369  0.020  1.369
 FTW  C8   H1   single    0.930  0.020  1.080
 FTW  C5   H2   single    0.930  0.020  1.080
 FTW  C6   H3   single    0.930  0.020  1.080
 FTW  N1   H4   single    0.860  0.020  1.020
 FTW  C2   H5   single    0.970  0.020  1.090
 FTW  C2   H6   single    0.970  0.020  1.090
 FTW  C7   H7   single    0.930  0.020  1.080
 FTW  C10  H8   single    0.930  0.020  1.080
 FTW  C11  H9   single    0.930  0.020  1.080
 FTW  C12  H10  single    0.930  0.020  1.080
 FTW  C14  H11  single    0.970  0.020  1.090
 FTW  C14  H12  single    0.970  0.020  1.090
 FTW  C15  H13  single    0.970  0.020  1.090
 FTW  C15  H14  single    0.970  0.020  1.090
 FTW  N4   H15  single    0.890  0.020  1.040
 FTW  C17  H17  single    0.970  0.020  1.090
 FTW  C17  H18  single    0.970  0.020  1.090
 FTW  C17  H19  single    0.970  0.020  1.090
 FTW  C18  H20  single    0.970  0.020  1.090
 FTW  C18  H21  single    0.970  0.020  1.090
 FTW  C18  H22  single    0.970  0.020  1.090
 FTW  C19  H23  single    0.970  0.020  1.090
 FTW  C19  H24  single    0.970  0.020  1.090
 FTW  O2   H25  single    0.850  0.020  0.980
 FTW  C22  H26  single    0.970  0.020  1.090
 FTW  C22  H27  single    0.970  0.020  1.090
 FTW  C23  H29  single    0.970  0.020  1.090
 FTW  C23  H30  single    0.970  0.020  1.090
 FTW  C25  H31  single    0.930  0.020  1.080
 FTW  C26  H32  single    0.930  0.020  1.080
 FTW  C28  H33  single    0.970  0.020  1.090
 FTW  C28  H34  single    0.970  0.020  1.090
 FTW  C28  H35  single    0.970  0.020  1.090
 FTW  C31  H36  single    0.930  0.020  1.080
 FTW  C32  H37  single    0.930  0.020  1.080
 FTW  C33  H38  single    0.930  0.020  1.080
 FTW  C34  H39  single    0.930  0.020  1.080
 FTW  C35  H40  single    0.970  0.020  1.090
 FTW  C35  H41  single    0.970  0.020  1.090
 FTW  C36  H42  single    0.970  0.020  1.090
 FTW  C36  H43  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
 FTW  H1   C8   C9   118.83  3.000
 FTW  H1   C8   C7   120.33  3.000
 FTW  C9   C8   C7   120.84  3.000
 FTW  H2   C5   C4   120.00  3.000
 FTW  H2   C5   C6   119.03  3.000
 FTW  C4   C5   C6   120.97  3.000
 FTW  H3   C6   C7   119.63  3.000
 FTW  H3   C6   C5   119.82  3.000
 FTW  C7   C6   C5   120.55  3.000
 FTW  H4   N1   C1   118.29  3.000
 FTW  H4   N1   C2   118.37  3.000
 FTW  C1   N1   C2   123.22  3.000
 FTW  C20  N3   C14  127.59  3.000
 FTW  C20  N3   N2   112.16  3.000
 FTW  C14  N3   N2   120.13  3.000
 FTW  C9   C4   C3   118.98  3.000
 FTW  C3   C4   C5   122.70  3.000
 FTW  C9   C4   C5   118.32  3.000
 FTW  C13  C1   O1   120.94  3.000
 FTW  C13  C1   N1   115.44  3.000
 FTW  O1   C1   N1   123.61  3.000
 FTW  C12  C3   C4   119.48  3.000
 FTW  C12  C3   C2   119.66  3.000
 FTW  C4   C3   C2   120.86  3.000
 FTW  H7   C7   C6   119.81  3.000
 FTW  H7   C7   C8   120.26  3.000
 FTW  C6   C7   C8   119.93  3.000
 FTW  C10  C9   C4   119.53  3.000
 FTW  C4   C9   C8   119.40  3.000
 FTW  C10  C9   C8   121.07  3.000
 FTW  H8   C10  C11  120.62  3.000
 FTW  H8   C10  C9   118.91  3.000
 FTW  C11  C10  C9   120.47  3.000
 FTW  H9   C11  C12  119.51  3.000
 FTW  H9   C11  C10  120.45  3.000
 FTW  C12  C11  C10  120.04  3.000
 FTW  H10  C12  C11  119.10  3.000
 FTW  H10  C12  C3   119.40  3.000
 FTW  C11  C12  C3   121.49  3.000
 FTW  C21  C13  N2   111.02  3.000
 FTW  C21  C13  C1   127.27  3.000
 FTW  N2   C13  C1   121.70  3.000
 FTW  C13  N2   N3   105.70  3.000
 FTW  H14  C15  H13  106.84  3.000
 FTW  H14  C15  N4   114.21  3.000
 FTW  H13  C15  N4   109.73  3.000
 FTW  H14  C15  C14  108.85  3.000
 FTW  H13  C15  C14  108.65  3.000
 FTW  N4   C15  C14  108.44  3.000
 FTW  H15  N4   C16  108.14  3.000
 FTW  H15  N4   C15  107.82  3.000
 FTW  C16  N4   C15  117.20  3.000
 FTW  C19  C16  C18  110.38  3.000
 FTW  C18  C16  C17  110.00  3.000
 FTW  C19  C16  C17  109.63  3.000
 FTW  C17  C16  N4   109.92  3.000
 FTW  C18  C16  N4   112.57  3.000
 FTW  C19  C16  N4   104.18  3.000
 FTW  H19  C17  H18  108.18  3.000
 FTW  H19  C17  H17  108.06  3.000
 FTW  H18  C17  H17  107.09  3.000
 FTW  H19  C17  C16  110.91  3.000
 FTW  H18  C17  C16  110.49  3.000
 FTW  H17  C17  C16  111.95  3.000
 FTW  H22  C18  H21  107.22  3.000
 FTW  H22  C18  H20  107.70  3.000
 FTW  H21  C18  H20  107.84  3.000
 FTW  H22  C18  C16  111.22  3.000
 FTW  H21  C18  C16  111.78  3.000
 FTW  H20  C18  C16  110.90  3.000
 FTW  H24  C19  H23  106.93  3.000
 FTW  H24  C19  O2   111.68  3.000
 FTW  H23  C19  O2   110.96  3.000
 FTW  H24  C19  C16  108.25  3.000
 FTW  H23  C19  C16  108.63  3.000
 FTW  O2   C19  C16  110.27  3.000
 FTW  H25  O2   C19  108.07  3.000
 FTW  C36  C20  C21  124.72  3.000
 FTW  C36  C20  N3   128.33  3.000
 FTW  C21  C20  N3   106.95  3.000
 FTW  C22  C21  C20  121.92  3.000
 FTW  C22  C21  C13  133.92  3.000
 FTW  C20  C21  C13  104.15  3.000
 FTW  H27  C22  H26  106.25  3.000
 FTW  H27  C22  N5   112.17  3.000
 FTW  H26  C22  N5   108.83  3.000
 FTW  H27  C22  C21  109.98  3.000
 FTW  H26  C22  C21  110.61  3.000
 FTW  N5   C22  C21  108.98  3.000
 FTW  C35  N5   C23  113.00  3.000
 FTW  C23  N5   C22  111.25  3.000
 FTW  C35  N5   C22  112.45  3.000
 FTW  H30  C23  H29  105.90  3.000
 FTW  H30  C23  C24  108.96  3.000
 FTW  H29  C23  C24  109.42  3.000
 FTW  H30  C23  N5   111.93  3.000
 FTW  H29  C23  N5   107.59  3.000
 FTW  C24  C23  N5   112.79  3.000
 FTW  C30  C24  C25  118.39  3.000
 FTW  C30  C24  C23  121.17  3.000
 FTW  C25  C24  C23  120.43  3.000
 FTW  H31  C25  C26  117.94  3.000
 FTW  H31  C25  C24  119.38  3.000
 FTW  C26  C25  C24  122.68  3.000
 FTW  H32  C26  C27  121.67  3.000
 FTW  H32  C26  C25  118.53  3.000
 FTW  C27  C26  C25  119.80  3.000
 FTW  C29  C27  O3   115.36  3.000
 FTW  C29  C27  C26  120.01  3.000
 FTW  O3   C27  C26  124.63  3.000
 FTW  C28  O3   C27  118.57  3.000
 FTW  H35  C28  H34  108.87  3.000
 FTW  H35  C28  H33  108.82  3.000
 FTW  H34  C28  H33  108.83  3.000
 FTW  H35  C28  O3   106.52  3.000
 FTW  H34  C28  O3   111.77  3.000
 FTW  H33  C28  O3   111.92  3.000
 FTW  C34  C29  C30  119.52  3.000
 FTW  C30  C29  C27  119.20  3.000
 FTW  C34  C29  C27  121.29  3.000
 FTW  C31  C30  C29  118.10  3.000
 FTW  C31  C30  C24  121.98  3.000
 FTW  C29  C30  C24  119.92  3.000
 FTW  H36  C31  C32  119.40  3.000
 FTW  H36  C31  C30  119.34  3.000
 FTW  C32  C31  C30  121.25  3.000
 FTW  H37  C32  C33  119.76  3.000
 FTW  H37  C32  C31  119.89  3.000
 FTW  C33  C32  C31  120.35  3.000
 FTW  H38  C33  C34  120.05  3.000
 FTW  H38  C33  C32  119.89  3.000
 FTW  C34  C33  C32  120.06  3.000
 FTW  H39  C34  C33  119.39  3.000
 FTW  H39  C34  C29  119.88  3.000
 FTW  C33  C34  C29  120.73  3.000
 FTW  H41  C35  H40  106.87  3.000
 FTW  H41  C35  C36  109.52  3.000
 FTW  H40  C35  C36  108.87  3.000
 FTW  H41  C35  N5   111.61  3.000
 FTW  H40  C35  N5   109.02  3.000
 FTW  C36  C35  N5   110.84  3.000
 FTW  H43  C36  H42  107.21  3.000
 FTW  H43  C36  C35  109.98  3.000
 FTW  H42  C36  C35  109.74  3.000
 FTW  H43  C36  C20  110.76  3.000
 FTW  H42  C36  C20  111.90  3.000
 FTW  C35  C36  C20  107.26  3.000
 FTW  H6   C2   H5   106.40  3.000
 FTW  H6   C2   C3   109.47  3.000
 FTW  H5   C2   C3   110.89  3.000
 FTW  H6   C2   N1   110.68  3.000
 FTW  H5   C2   N1   108.95  3.000
 FTW  C3   C2   N1   110.38  3.000
 FTW  H12  C14  H11  107.49  3.000
 FTW  H12  C14  C15  110.32  3.000
 FTW  H11  C14  C15  110.77  3.000
 FTW  H12  C14  N3   108.39  3.000
 FTW  H11  C14  N3   107.83  3.000
 FTW  C15  C14  N3   111.88  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
 FTW  CONST_01  C5   C6   C7   C8      0.00   0.0  0
 FTW  CONST_02  C11  C10  C9   C8    180.00   0.0  0
 FTW  CONST_03  C5   C4   C9   C8      0.00   0.0  0
 FTW  CONST_04  C3   C4   C9   C8    180.00   0.0  0
 FTW  CONST_05  C10  C9   C4   C5    180.00   0.0  0
 FTW  CONST_06  C12  C3   C4   C5    180.00   0.0  0
 FTW  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 FTW  CONST_08  C9   C4   C5   C6      0.00   0.0  0
 FTW  CONST_09  C3   C4   C5   C6    180.00   0.0  0
 FTW  CONST_10  C21  C13  N2   N3      0.00   0.0  0
 FTW  CONST_11  C13  C21  C20  N3      0.00   0.0  0
 FTW  CONST_12  C7   C8   C9   C4      0.00   0.0  0
 FTW  CONST_13  C11  C10  C9   C4      0.00   0.0  0
 FTW  CONST_14  C7   C6   C5   C4      0.00   0.0  0
 FTW  CONST_15  C11  C12  C3   C4      0.00   0.0  0
 FTW  CONST_16  C10  C9   C4   C3      0.00   0.0  0
 FTW  CONST_17  C10  C11  C12  C3      0.00   0.0  0
 FTW  CONST_18  C10  C9   C8   C7    180.00   0.0  0
 FTW  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 FTW  CONST_20  C12  C3   C4   C9      0.00   0.0  0
 FTW  CONST_21  C20  N3   N2   C13     0.00   0.0  0
 FTW  CONST_22  C20  C21  C13  N2      0.00   0.0  0
 FTW  CONST_23  C21  C20  N3   N2      0.00   0.0  0
 FTW  CONST_24  C27  C26  C25  C24     0.00   0.0  0
 FTW  CONST_25  C27  C29  C30  C24     0.00   0.0  0
 FTW  CONST_26  C34  C29  C30  C24   180.00   0.0  0
 FTW  CONST_27  C32  C31  C30  C24   180.00   0.0  0
 FTW  CONST_28  C29  C27  C26  C25     0.00   0.0  0
 FTW  CONST_29  C29  C30  C24  C25     0.00   0.0  0
 FTW  CONST_30  C31  C30  C24  C25   180.00   0.0  0
 FTW  CONST_31  C34  C29  C27  C26   180.00   0.0  0
 FTW  CONST_32  C30  C29  C27  C26     0.00   0.0  0
 FTW  CONST_33  C30  C24  C25  C26     0.00   0.0  0
 FTW  CONST_34  C33  C34  C29  C27   180.00   0.0  0
 FTW  CONST_35  C31  C30  C29  C27   180.00   0.0  0
 FTW  CONST_36  C32  C33  C34  C29     0.00   0.0  0
 FTW  CONST_37  C32  C31  C30  C29     0.00   0.0  0
 FTW  CONST_38  C33  C34  C29  C30     0.00   0.0  0
 FTW  CONST_39  C33  C32  C31  C30     0.00   0.0  0
 FTW  CONST_40  C34  C29  C30  C31     0.00   0.0  0
 FTW  CONST_41  C34  C33  C32  C31     0.00   0.0  0
 FTW  CONST_42  C2   C3   C4   C5      0.00   0.0  0
 FTW  CONST_43  C9   C4   C3   C2    180.00   0.0  0
 FTW  CONST_44  C11  C12  C3   C2    180.00   0.0  0
 FTW  CONST_45  C1   C13  N2   N3    180.00   0.0  0
 FTW  CONST_46  C20  C21  C13  C1    180.00   0.0  0
 FTW  CONST_47  C22  C21  C13  C1      0.00   0.0  0
 FTW  CONST_48  C14  N3   N2   C13   180.00   0.0  0
 FTW  CONST_49  C21  C20  N3   C14   180.00   0.0  0
 FTW  CONST_50  C36  C20  N3   C14     0.00   0.0  0
 FTW  CONST_51  C26  C25  C24  C23   180.00   0.0  0
 FTW  CONST_52  C29  C30  C24  C23   180.00   0.0  0
 FTW  CONST_53  C31  C30  C24  C23     0.00   0.0  0
 FTW  CONST_54  O3   C27  C26  C25   180.00   0.0  0
 FTW  CONST_55  C34  C29  C27  O3      0.00   0.0  0
 FTW  CONST_56  C30  C29  C27  O3    180.00   0.0  0
 FTW  CONST_57  H3   C6   C7   C8    180.00   0.0  0
 FTW  CONST_58  H8   C10  C9   C8      0.00   0.0  0
 FTW  CONST_59  H7   C7   C6   C5    180.00   0.0  0
 FTW  CONST_60  H1   C8   C7   C6    180.00   0.0  0
 FTW  CONST_61  H10  C12  C3   C4    180.00   0.0  0
 FTW  CONST_62  H2   C5   C4   C3      0.00   0.0  0
 FTW  CONST_63  H9   C11  C12  C3    180.00   0.0  0
 FTW  CONST_64  H32  C26  C25  C24   180.00   0.0  0
 FTW  CONST_65  H36  C31  C30  C24     0.00   0.0  0
 FTW  CONST_66  H31  C25  C26  C27   180.00   0.0  0
 FTW  CONST_67  H39  C34  C29  C27     0.00   0.0  0
 FTW  CONST_68  H38  C33  C34  C29   180.00   0.0  0
 FTW  CONST_69  H37  C32  C31  C30   180.00   0.0  0
 FTW  CONST_70  C13  C1   N1   C2    180.00   0.0  0
 FTW  CONST_71  H4   N1   C1   C13     0.00   0.0  0
 FTW  CONST_72  O1   C1   N1   C2      0.00   0.0  0
 FTW  Var_01    C35  C36  C20  N3   -166.63  30.0  1
 FTW  Var_02    N5   C22  C21  C13  -162.91  30.0  1
 FTW  Var_03    N5   C35  C36  C20   -46.79  30.0  1
 FTW  Var_04    C35  N5   C22  C21   -50.41  30.0  1
 FTW  Var_05    C36  C35  N5   C22    69.96  30.0  1
 FTW  Var_06    C24  C23  N5   C22  -165.08  30.0  3
 FTW  Var_07    C25  C24  C23  N5   -115.74  30.0  2
 FTW  Var_08    C4   C3   C2   N1     70.60  30.0  3
 FTW  Var_09    N2   C13  C1   N1     -6.38  30.0  2
 FTW  Var_10    C15  C14  N3   N2    -77.95  30.0  2
 FTW  Var_11    C29  C27  O3   C28  -178.37  30.0  2
 FTW  Var_12    N4   C15  C14  N3    176.55  30.0  1
 FTW  Var_13    C3   C2   N1   C1   -159.13  30.0  1
 FTW  Var_14    H33  C28  O3   C27   -62.33  30.0  3
 FTW  Var_15    C16  N4   C15  C14   177.52  30.0  3
 FTW  Var_16    C19  C16  N4   C15  -177.00  30.0  2
 FTW  Var_17    O2   C19  C16  N4   -178.30  30.0  3
 FTW  Var_18    H20  C18  C16  N4     57.37  30.0  3
 FTW  Var_19    H17  C17  C16  N4     70.65  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
 FTW  plan-1  C8   0.020
 FTW  plan-1  C5   0.020
 FTW  plan-1  C6   0.020
 FTW  plan-1  C4   0.020
 FTW  plan-1  C3   0.020
 FTW  plan-1  C7   0.020
 FTW  plan-1  C9   0.020
 FTW  plan-1  C10  0.020
 FTW  plan-1  C11  0.020
 FTW  plan-1  C12  0.020
 FTW  plan-1  H1   0.020
 FTW  plan-1  H2   0.020
 FTW  plan-1  H3   0.020
 FTW  plan-1  H7   0.020
 FTW  plan-1  H8   0.020
 FTW  plan-1  H9   0.020
 FTW  plan-1  H10  0.020
 FTW  plan-1  C2   0.020
 FTW  plan-2  N3   0.020
 FTW  plan-2  C1   0.020
 FTW  plan-2  C13  0.020
 FTW  plan-2  N2   0.020
 FTW  plan-2  C20  0.020
 FTW  plan-2  C21  0.020
 FTW  plan-2  C22  0.020
 FTW  plan-2  C36  0.020
 FTW  plan-2  C14  0.020
 FTW  plan-3  C23  0.020
 FTW  plan-3  C24  0.020
 FTW  plan-3  C25  0.020
 FTW  plan-3  C26  0.020
 FTW  plan-3  C27  0.020
 FTW  plan-3  O3   0.020
 FTW  plan-3  C29  0.020
 FTW  plan-3  C30  0.020
 FTW  plan-3  C31  0.020
 FTW  plan-3  C32  0.020
 FTW  plan-3  C33  0.020
 FTW  plan-3  C34  0.020
 FTW  plan-3  H31  0.020
 FTW  plan-3  H32  0.020
 FTW  plan-3  H36  0.020
 FTW  plan-3  H37  0.020
 FTW  plan-3  H38  0.020
 FTW  plan-3  H39  0.020
 FTW  plan-4  N1   0.020
 FTW  plan-4  C1   0.020
 FTW  plan-4  C13  0.020
 FTW  plan-4  H4   0.020
 FTW  plan-4  C2   0.020
 FTW  plan-4  O1   0.020

