# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 04:10:12 2021
#   Inital geometry file: a 207 line input string
#   Ligand name: 4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)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
 D6F  D6F  4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline  ligand  82  43  .  2022-03-18  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_D6F
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
 D6F  C41  C  CH3   0  -0.659   6.5120  -8.2492  -4.0334
 D6F  C39  C  CH2   0  -0.348   7.9211  -7.8977  -3.6010
 D6F  N30  N  NR6   1  -0.414   7.9132  -6.9061  -2.5097
 D6F  C31  C  CR16  0   0.093   7.9859  -5.5985  -2.7916
 D6F  C32  C  CR16  0  -0.406   7.9233  -4.6558  -1.7980
 D6F  C29  C  CR16  0   0.095   7.7720  -7.3180  -1.2418
 D6F  C28  C  CR16  0  -0.407   7.7066  -6.4196  -0.2090
 D6F  C22  C  CR6   0   0.238   7.7803  -5.0460  -0.4632
 D6F  C12  C  CR6   0   0.093   7.7151  -4.0642   0.6196
 D6F  C13  C  CR16  0  -0.290   7.0001  -4.3358   1.7888
 D6F  C14  C  CR16  0  -0.277   6.9294  -3.4103   2.8106
 D6F  C11  C  CR16  0  -0.290   8.3687  -2.8342   0.5132
 D6F  C10  C  CR16  0  -0.277   8.3254  -1.9149   1.5426
 D6F  C4   C  CR6   0   0.288   7.5990  -2.1912   2.7017
 D6F  N1   N  NT    0  -0.665   7.5463  -1.2604   3.7500
 D6F  C3   C  CR6   0   0.286   7.6513  -1.7040   5.0766
 D6F  C9   C  CR16  0  -0.275   6.8461  -1.1529   6.0737
 D6F  C8   C  CR16  0  -0.292   6.9625  -1.5850   7.3797
 D6F  C5   C  CR16  0  -0.276   8.5626  -2.7045   5.4156
 D6F  C6   C  CR16  0  -0.292   8.6557  -3.1486   6.7191
 D6F  C7   C  CR6   0   0.096   7.8640  -2.5941   7.7277
 D6F  C20  C  CR6   0   0.241   7.9809  -3.0557   9.1109
 D6F  C27  C  CR16  0  -0.407   8.3963  -4.3559   9.4163
 D6F  C26  C  CR16  0   0.093   8.5071  -4.7587  10.7220
 D6F  C23  C  CR16  0  -0.408   7.6855  -2.2166  10.1903
 D6F  C24  C  CR16  0   0.094   7.8094  -2.6738  11.4763
 D6F  N25  N  NR6   1  -0.414   8.2130  -3.9264  11.7300
 D6F  C40  C  CH2   0  -0.347   8.4033  -4.3618  13.1257
 D6F  C43  C  CH3   0  -0.659   9.7906  -4.0086  13.6226
 D6F  C2   C  CR6   0   0.298   7.4184   0.1066   3.4738
 D6F  C19  C  CR16  0  -0.281   6.5928   0.5449   2.4367
 D6F  C18  C  CR16  0  -0.292   6.4821   1.8917   2.1563
 D6F  C15  C  CR16  0  -0.282   8.1154   1.0508   4.2296
 D6F  C16  C  CR16  0  -0.291   7.9778   2.3972   3.9600
 D6F  C17  C  CR6   0   0.095   7.1657   2.8454   2.9151
 D6F  C21  C  CR6   0   0.241   7.0403   4.2731   2.6234
 D6F  C37  C  CR16  0  -0.409   7.2117   5.2417   3.6181
 D6F  C36  C  CR16  0   0.093   7.1004   6.5736   3.3143
 D6F  C33  C  CR16  0  -0.408   6.7462   4.7354   1.3361
 D6F  C34  C  CR16  0   0.093   6.6425   6.0794   1.0900
 D6F  N35  N  NR6   1  -0.415   6.8174   6.9784   2.0686
 D6F  C38  C  CH2   0  -0.348   6.7734   8.4184   1.7550
 D6F  C42  C  CH3   0  -0.658   8.1339   8.9209   1.3143
 D6F  H41  H  HCH3  0   0.263   6.5621  -8.9837  -4.8353
 D6F  H9O  H  HCH3  0   0.249   5.9390  -8.6818  -3.2140
 D6F  H9P  H  HCH3  0   0.249   5.9806  -7.3749  -4.4076
 D6F  H39  H  HCH2  0   0.296   8.4586  -8.7720  -3.2402
 D6F  H9M  H  HCH2  0   0.294   8.4958  -7.4728  -4.4208
 D6F  H31  H  HCR6  0   0.349   8.0921  -5.3287  -3.8318
 D6F  H32  H  HCR6  0   0.309   7.9679  -3.6152  -2.0840
 D6F  H29  H  HCR6  0   0.349   7.7262  -8.3848  -1.0793
 D6F  H28  H  HCR6  0   0.309   7.6230  -6.8062   0.7959
 D6F  H13  H  HCR6  0   0.273   6.4520  -5.2632   1.8927
 D6F  H14  H  HCR6  0   0.285   6.3415  -3.6338   3.6911
 D6F  H11  H  HCR6  0   0.273   8.9618  -2.6016  -0.3617
 D6F  H10  H  HCR6  0   0.286   8.8702  -0.9845   1.4496
 D6F  H9   H  HCR6  0   0.286   6.1157  -0.3925   5.8302
 D6F  H8   H  HCR6  0   0.274   6.3063  -1.1526   8.1237
 D6F  H5   H  HCR6  0   0.285   9.2117  -3.1312   4.6624
 D6F  H6   H  HCR6  0   0.274   9.3911  -3.9077   6.9515
 D6F  H27  H  HCR6  0   0.308   8.6167  -5.0776   8.6435
 D6F  H26  H  HCR6  0   0.349   8.8215  -5.7564  10.9899
 D6F  H23  H  HCR6  0   0.309   7.3779  -1.1915  10.0451
 D6F  H24  H  HCR6  0   0.349   7.5949  -2.0479  12.3301
 D6F  H40  H  HCH2  0   0.295   7.6301  -3.8833  13.7226
 D6F  H9N  H  HCH2  0   0.295   8.2284  -5.4348  13.1586
 D6F  H9T  H  HCH3  0   0.263   9.8881  -4.3292  14.6585
 D6F  H43  H  HCH3  0   0.249  10.5622  -4.5095  13.0391
 D6F  H9S  H  HCH3  0   0.249   9.9656  -2.9338  13.5853
 D6F  H19  H  HCR6  0   0.287   6.0231  -0.1667   1.8542
 D6F  H18  H  HCR6  0   0.273   5.8187   2.1971   1.3578
 D6F  H15  H  HCR6  0   0.285   8.7785   0.7349   5.0238
 D6F  H16  H  HCR6  0   0.273   8.5530   3.0996   4.5487
 D6F  H37  H  HCR6  0   0.309   7.4126   4.9721   4.6444
 D6F  H36  H  HCR6  0   0.349   7.2226   7.3442   4.0607
 D6F  H33  H  HCR6  0   0.308   6.6186   4.0577   0.5053
 D6F  H34  H  HCR6  0   0.349   6.4226   6.4668   0.1061
 D6F  H9L  H  HCH2  0   0.294   6.4264   8.9345   2.6474
 D6F  H38  H  HCH2  0   0.295   6.0244   8.5589   0.9790
 D6F  H42  H  HCH3  0   0.263   8.0611   9.9820   1.0812
 D6F  H9Q  H  HCH3  0   0.249   8.8775   8.7963   2.1007
 D6F  H9R  H  HCH3  0   0.248   8.4785   8.4016   0.4206

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
 D6F  C41  C39  single    1.515  0.020  1.515
 D6F  C39  N30  single    1.475  0.020  1.475
 D6F  C31  N30  aromatic  1.340  0.020  1.340
 D6F  C31  C32  aromatic  1.371  0.020  1.371
 D6F  N30  C29  aromatic  1.341  0.020  1.341
 D6F  C32  C22  aromatic  1.398  0.020  1.398
 D6F  C29  C28  aromatic  1.370  0.020  1.370
 D6F  C22  C28  aromatic  1.399  0.020  1.399
 D6F  C22  C12  single    1.463  0.020  1.463
 D6F  C12  C11  aromatic  1.397  0.020  1.397
 D6F  C12  C13  aromatic  1.397  0.020  1.397
 D6F  C34  C33  aromatic  1.370  0.020  1.370
 D6F  C34  N35  aromatic  1.340  0.020  1.340
 D6F  C11  C10  aromatic  1.381  0.020  1.381
 D6F  C33  C21  aromatic  1.399  0.020  1.399
 D6F  C42  C38  single    1.516  0.020  1.516
 D6F  C38  N35  single    1.474  0.020  1.474
 D6F  C13  C14  aromatic  1.380  0.020  1.380
 D6F  N35  C36  aromatic  1.340  0.020  1.340
 D6F  C10  C4   aromatic  1.396  0.020  1.396
 D6F  C21  C17  single    1.463  0.020  1.463
 D6F  C21  C37  aromatic  1.399  0.020  1.399
 D6F  C18  C17  aromatic  1.397  0.020  1.397
 D6F  C18  C19  aromatic  1.380  0.020  1.380
 D6F  C14  C4   aromatic  1.395  0.020  1.395
 D6F  C4   N1   single    1.403  0.020  1.403
 D6F  C17  C16  aromatic  1.397  0.020  1.397
 D6F  C19  C2   aromatic  1.396  0.020  1.396
 D6F  C36  C37  aromatic  1.371  0.020  1.371
 D6F  C16  C15  aromatic  1.380  0.020  1.380
 D6F  C2   N1   single    1.400  0.020  1.400
 D6F  C2   C15  aromatic  1.396  0.020  1.396
 D6F  N1   C3   single    1.403  0.020  1.403
 D6F  C3   C5   aromatic  1.395  0.020  1.395
 D6F  C3   C9   aromatic  1.395  0.020  1.395
 D6F  C5   C6   aromatic  1.380  0.020  1.380
 D6F  C9   C8   aromatic  1.381  0.020  1.381
 D6F  C6   C7   aromatic  1.397  0.020  1.397
 D6F  C8   C7   aromatic  1.397  0.020  1.397
 D6F  C7   C20  single    1.463  0.020  1.463
 D6F  C20  C27  aromatic  1.399  0.020  1.399
 D6F  C20  C23  aromatic  1.399  0.020  1.399
 D6F  C27  C26  aromatic  1.371  0.020  1.371
 D6F  C23  C24  aromatic  1.370  0.020  1.370
 D6F  C26  N25  aromatic  1.340  0.020  1.340
 D6F  C24  N25  aromatic  1.340  0.020  1.340
 D6F  N25  C40  single    1.474  0.020  1.474
 D6F  C40  C43  single    1.515  0.020  1.515
 D6F  C41  H41  single    0.970  0.020  1.090
 D6F  C41  H9O  single    0.970  0.020  1.090
 D6F  C41  H9P  single    0.970  0.020  1.090
 D6F  C39  H39  single    0.970  0.020  1.090
 D6F  C39  H9M  single    0.970  0.020  1.090
 D6F  C31  H31  single    0.930  0.020  1.080
 D6F  C32  H32  single    0.930  0.020  1.080
 D6F  C29  H29  single    0.930  0.020  1.080
 D6F  C28  H28  single    0.930  0.020  1.080
 D6F  C13  H13  single    0.930  0.020  1.080
 D6F  C14  H14  single    0.930  0.020  1.080
 D6F  C11  H11  single    0.930  0.020  1.080
 D6F  C10  H10  single    0.930  0.020  1.080
 D6F  C9   H9   single    0.930  0.020  1.080
 D6F  C8   H8   single    0.930  0.020  1.080
 D6F  C5   H5   single    0.930  0.020  1.080
 D6F  C6   H6   single    0.930  0.020  1.080
 D6F  C27  H27  single    0.930  0.020  1.080
 D6F  C26  H26  single    0.930  0.020  1.080
 D6F  C23  H23  single    0.930  0.020  1.080
 D6F  C24  H24  single    0.930  0.020  1.080
 D6F  C40  H40  single    0.970  0.020  1.090
 D6F  C40  H9N  single    0.970  0.020  1.090
 D6F  C43  H9T  single    0.970  0.020  1.090
 D6F  C43  H43  single    0.970  0.020  1.090
 D6F  C43  H9S  single    0.970  0.020  1.090
 D6F  C19  H19  single    0.930  0.020  1.080
 D6F  C18  H18  single    0.930  0.020  1.080
 D6F  C15  H15  single    0.930  0.020  1.080
 D6F  C16  H16  single    0.930  0.020  1.080
 D6F  C37  H37  single    0.930  0.020  1.080
 D6F  C36  H36  single    0.930  0.020  1.080
 D6F  C33  H33  single    0.930  0.020  1.080
 D6F  C34  H34  single    0.930  0.020  1.080
 D6F  C38  H9L  single    0.970  0.020  1.090
 D6F  C38  H38  single    0.970  0.020  1.090
 D6F  C42  H42  single    0.970  0.020  1.090
 D6F  C42  H9Q  single    0.970  0.020  1.090
 D6F  C42  H9R  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
 D6F  H9P  C41  H9O  108.69  3.000
 D6F  H9P  C41  H41  108.12  3.000
 D6F  H9O  C41  H41  108.07  3.000
 D6F  H9P  C41  C39  111.43  3.000
 D6F  H9O  C41  C39  111.51  3.000
 D6F  H41  C41  C39  108.90  3.000
 D6F  H9M  C39  H39  107.63  3.000
 D6F  H9M  C39  N30  107.34  3.000
 D6F  H39  C39  N30  107.32  3.000
 D6F  H9M  C39  C41  111.52  3.000
 D6F  H39  C39  C41  111.57  3.000
 D6F  N30  C39  C41  111.23  3.000
 D6F  C29  N30  C31  120.31  3.000
 D6F  C29  N30  C39  119.60  3.000
 D6F  C31  N30  C39  120.02  3.000
 D6F  H31  C31  C32  122.06  3.000
 D6F  H31  C31  N30  116.87  3.000
 D6F  C32  C31  N30  121.07  3.000
 D6F  H32  C32  C22  121.73  3.000
 D6F  H32  C32  C31  117.95  3.000
 D6F  C22  C32  C31  120.31  3.000
 D6F  H29  C29  C28  122.15  3.000
 D6F  H29  C29  N30  116.76  3.000
 D6F  C28  C29  N30  121.09  3.000
 D6F  H28  C28  C22  121.64  3.000
 D6F  H28  C28  C29  118.05  3.000
 D6F  C22  C28  C29  120.29  3.000
 D6F  C12  C22  C28  121.48  3.000
 D6F  C12  C22  C32  121.59  3.000
 D6F  C28  C22  C32  116.93  3.000
 D6F  C11  C12  C13  118.31  3.000
 D6F  C13  C12  C22  120.78  3.000
 D6F  C11  C12  C22  120.91  3.000
 D6F  H13  C13  C14  118.52  3.000
 D6F  H13  C13  C12  120.40  3.000
 D6F  C14  C13  C12  121.02  3.000
 D6F  H14  C14  C4   120.32  3.000
 D6F  H14  C14  C13  119.45  3.000
 D6F  C4   C14  C13  120.23  3.000
 D6F  H11  C11  C10  118.48  3.000
 D6F  H11  C11  C12  120.48  3.000
 D6F  C10  C11  C12  120.98  3.000
 D6F  H10  C10  C4   120.25  3.000
 D6F  H10  C10  C11  119.50  3.000
 D6F  C4   C10  C11  120.25  3.000
 D6F  N1   C4   C10  120.58  3.000
 D6F  N1   C4   C14  120.23  3.000
 D6F  C10  C4   C14  119.19  3.000
 D6F  C2   N1   C3   120.14  3.000
 D6F  C3   N1   C4   119.61  3.000
 D6F  C2   N1   C4   120.24  3.000
 D6F  C5   C3   C9   119.12  3.000
 D6F  C9   C3   N1   120.52  3.000
 D6F  C5   C3   N1   120.36  3.000
 D6F  H9   C9   C8   119.32  3.000
 D6F  H9   C9   C3   120.42  3.000
 D6F  C8   C9   C3   120.25  3.000
 D6F  H8   C8   C7   120.57  3.000
 D6F  H8   C8   C9   118.31  3.000
 D6F  C7   C8   C9   121.07  3.000
 D6F  H5   C5   C6   119.34  3.000
 D6F  H5   C5   C3   120.37  3.000
 D6F  C6   C5   C3   120.28  3.000
 D6F  H6   C6   C7   120.57  3.000
 D6F  H6   C6   C5   118.32  3.000
 D6F  C7   C6   C5   121.06  3.000
 D6F  C20  C7   C6   120.80  3.000
 D6F  C20  C7   C8   120.99  3.000
 D6F  C6   C7   C8   118.20  3.000
 D6F  C23  C20  C27  116.87  3.000
 D6F  C23  C20  C7   121.57  3.000
 D6F  C27  C20  C7   121.57  3.000
 D6F  H27  C27  C26  117.95  3.000
 D6F  H27  C27  C20  121.70  3.000
 D6F  C26  C27  C20  120.34  3.000
 D6F  H26  C26  N25  116.82  3.000
 D6F  H26  C26  C27  122.10  3.000
 D6F  N25  C26  C27  121.08  3.000
 D6F  H23  C23  C24  117.94  3.000
 D6F  H23  C23  C20  121.72  3.000
 D6F  C24  C23  C20  120.32  3.000
 D6F  H24  C24  N25  116.85  3.000
 D6F  H24  C24  C23  122.03  3.000
 D6F  N25  C24  C23  121.11  3.000
 D6F  C40  N25  C24  119.61  3.000
 D6F  C40  N25  C26  120.02  3.000
 D6F  C24  N25  C26  120.28  3.000
 D6F  H9N  C40  H40  107.65  3.000
 D6F  H9N  C40  C43  111.55  3.000
 D6F  H40  C40  C43  111.61  3.000
 D6F  H9N  C40  N25  107.41  3.000
 D6F  H40  C40  N25  107.33  3.000
 D6F  C43  C40  N25  111.08  3.000
 D6F  H9S  C43  H43  108.74  3.000
 D6F  H9S  C43  H9T  107.98  3.000
 D6F  H43  C43  H9T  108.10  3.000
 D6F  H9S  C43  C40  111.46  3.000
 D6F  H43  C43  C40  111.45  3.000
 D6F  H9T  C43  C40  108.99  3.000
 D6F  C15  C2   C19  119.02  3.000
 D6F  C15  C2   N1   120.52  3.000
 D6F  C19  C2   N1   120.46  3.000
 D6F  H19  C19  C18  119.36  3.000
 D6F  H19  C19  C2   120.32  3.000
 D6F  C18  C19  C2   120.31  3.000
 D6F  H18  C18  C17  120.52  3.000
 D6F  H18  C18  C19  118.33  3.000
 D6F  C17  C18  C19  121.10  3.000
 D6F  H15  C15  C16  119.30  3.000
 D6F  H15  C15  C2   120.40  3.000
 D6F  C16  C15  C2   120.29  3.000
 D6F  H16  C16  C17  120.50  3.000
 D6F  H16  C16  C15  118.30  3.000
 D6F  C17  C16  C15  121.13  3.000
 D6F  C21  C17  C16  120.81  3.000
 D6F  C16  C17  C18  118.13  3.000
 D6F  C21  C17  C18  121.06  3.000
 D6F  C33  C21  C37  116.82  3.000
 D6F  C37  C21  C17  121.57  3.000
 D6F  C33  C21  C17  121.61  3.000
 D6F  H37  C37  C36  117.93  3.000
 D6F  H37  C37  C21  121.71  3.000
 D6F  C36  C37  C21  120.34  3.000
 D6F  H36  C36  N35  116.80  3.000
 D6F  H36  C36  C37  122.08  3.000
 D6F  N35  C36  C37  121.12  3.000
 D6F  H33  C33  C34  117.93  3.000
 D6F  H33  C33  C21  121.70  3.000
 D6F  C34  C33  C21  120.35  3.000
 D6F  H34  C34  N35  116.82  3.000
 D6F  H34  C34  C33  122.06  3.000
 D6F  N35  C34  C33  121.12  3.000
 D6F  C38  N35  C34  119.73  3.000
 D6F  C38  N35  C36  119.93  3.000
 D6F  C34  N35  C36  120.25  3.000
 D6F  H38  C38  H9L  107.72  3.000
 D6F  H38  C38  C42  111.58  3.000
 D6F  H9L  C38  C42  111.56  3.000
 D6F  H38  C38  N35  107.36  3.000
 D6F  H9L  C38  N35  107.37  3.000
 D6F  C42  C38  N35  111.03  3.000
 D6F  H9R  C42  H9Q  108.77  3.000
 D6F  H9R  C42  H42  108.07  3.000
 D6F  H9Q  C42  H42  108.16  3.000
 D6F  H9R  C42  C38  111.36  3.000
 D6F  H9Q  C42  C38  111.39  3.000
 D6F  H42  C42  C38  108.98  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
 D6F  CONST_01  C22  C32  C31  N30     0.00   0.0  0
 D6F  CONST_02  C22  C28  C29  N30     0.00   0.0  0
 D6F  CONST_03  C28  C29  N30  C31     0.00   0.0  0
 D6F  CONST_04  C28  C22  C32  C31     0.00   0.0  0
 D6F  CONST_05  C12  C22  C32  C31   180.00   0.0  0
 D6F  CONST_06  C29  N30  C31  C32     0.00   0.0  0
 D6F  CONST_07  C29  C28  C22  C32     0.00   0.0  0
 D6F  CONST_10  C12  C22  C28  C29   180.00   0.0  0
 D6F  CONST_13  C10  C11  C12  C22   180.00   0.0  0
 D6F  CONST_14  C14  C13  C12  C22   180.00   0.0  0
 D6F  CONST_15  C4   C10  C11  C12     0.00   0.0  0
 D6F  CONST_16  C4   C14  C13  C12     0.00   0.0  0
 D6F  CONST_17  C10  C11  C12  C13     0.00   0.0  0
 D6F  CONST_18  C10  C4   C14  C13     0.00   0.0  0
 D6F  CONST_19  C11  C12  C13  C14     0.00   0.0  0
 D6F  CONST_20  C11  C10  C4   C14     0.00   0.0  0
 D6F  CONST_21  C7   C6   C5   C3      0.00   0.0  0
 D6F  CONST_22  C7   C8   C9   C3      0.00   0.0  0
 D6F  CONST_23  C6   C5   C3   C9      0.00   0.0  0
 D6F  CONST_24  C6   C7   C8   C9      0.00   0.0  0
 D6F  CONST_25  C20  C7   C8   C9    180.00   0.0  0
 D6F  CONST_26  C5   C3   C9   C8      0.00   0.0  0
 D6F  CONST_27  C5   C6   C7   C8      0.00   0.0  0
 D6F  CONST_30  C20  C7   C6   C5    180.00   0.0  0
 D6F  CONST_33  C26  C27  C20  C7    180.00   0.0  0
 D6F  CONST_34  C24  C23  C20  C7    180.00   0.0  0
 D6F  CONST_35  N25  C26  C27  C20     0.00   0.0  0
 D6F  CONST_36  N25  C24  C23  C20     0.00   0.0  0
 D6F  CONST_37  C24  C23  C20  C27     0.00   0.0  0
 D6F  CONST_38  C24  N25  C26  C27     0.00   0.0  0
 D6F  CONST_39  C23  C20  C27  C26     0.00   0.0  0
 D6F  CONST_40  C23  C24  N25  C26     0.00   0.0  0
 D6F  CONST_41  C17  C18  C19  C2      0.00   0.0  0
 D6F  CONST_42  C17  C16  C15  C2      0.00   0.0  0
 D6F  CONST_43  C21  C17  C18  C19   180.00   0.0  0
 D6F  CONST_44  C16  C17  C18  C19     0.00   0.0  0
 D6F  CONST_45  C16  C15  C2   C19     0.00   0.0  0
 D6F  CONST_48  C15  C16  C17  C18     0.00   0.0  0
 D6F  CONST_49  C15  C2   C19  C18     0.00   0.0  0
 D6F  CONST_50  C21  C17  C16  C15   180.00   0.0  0
 D6F  CONST_53  C34  C33  C21  C17   180.00   0.0  0
 D6F  CONST_54  C36  C37  C21  C17   180.00   0.0  0
 D6F  CONST_55  N35  C34  C33  C21     0.00   0.0  0
 D6F  CONST_56  N35  C36  C37  C21     0.00   0.0  0
 D6F  CONST_57  C34  C33  C21  C37     0.00   0.0  0
 D6F  CONST_58  C34  N35  C36  C37     0.00   0.0  0
 D6F  CONST_59  C33  C34  N35  C36     0.00   0.0  0
 D6F  CONST_60  C33  C21  C37  C36     0.00   0.0  0
 D6F  CONST_61  C32  C31  N30  C39   180.00   0.0  0
 D6F  CONST_62  C28  C29  N30  C39   180.00   0.0  0
 D6F  CONST_63  N1   C4   C14  C13   180.00   0.0  0
 D6F  CONST_64  N1   C4   C10  C11   180.00   0.0  0
 D6F  CONST_65  C18  C19  C2   N1    180.00   0.0  0
 D6F  CONST_66  C16  C15  C2   N1    180.00   0.0  0
 D6F  CONST_67  C6   C5   C3   N1    180.00   0.0  0
 D6F  CONST_68  C8   C9   C3   N1    180.00   0.0  0
 D6F  CONST_69  C40  N25  C26  C27   180.00   0.0  0
 D6F  CONST_70  C40  N25  C24  C23   180.00   0.0  0
 D6F  CONST_71  C38  N35  C36  C37   180.00   0.0  0
 D6F  CONST_72  C38  N35  C34  C33   180.00   0.0  0
 D6F  CONST_73  H32  C32  C31  N30   180.00   0.0  0
 D6F  CONST_74  H28  C28  C29  N30   180.00   0.0  0
 D6F  CONST_75  H29  C29  N30  C31   180.00   0.0  0
 D6F  CONST_76  H31  C31  N30  C29   180.00   0.0  0
 D6F  CONST_77  H11  C11  C12  C22     0.00   0.0  0
 D6F  CONST_78  H13  C13  C12  C22     0.00   0.0  0
 D6F  CONST_79  H10  C10  C11  C12   180.00   0.0  0
 D6F  CONST_80  H14  C14  C13  C12   180.00   0.0  0
 D6F  CONST_81  H6   C6   C5   C3    180.00   0.0  0
 D6F  CONST_82  H8   C8   C9   C3    180.00   0.0  0
 D6F  CONST_83  H5   C5   C3   C9    180.00   0.0  0
 D6F  CONST_84  H9   C9   C3   C5    180.00   0.0  0
 D6F  CONST_85  H27  C27  C20  C7      0.00   0.0  0
 D6F  CONST_86  H23  C23  C20  C7      0.00   0.0  0
 D6F  CONST_87  H26  C26  C27  C20   180.00   0.0  0
 D6F  CONST_88  H24  C24  C23  C20   180.00   0.0  0
 D6F  CONST_89  H18  C18  C19  C2    180.00   0.0  0
 D6F  CONST_90  H16  C16  C15  C2    180.00   0.0  0
 D6F  CONST_91  H15  C15  C2   C19   180.00   0.0  0
 D6F  CONST_92  H19  C19  C2   C15   180.00   0.0  0
 D6F  CONST_93  H33  C33  C21  C17     0.00   0.0  0
 D6F  CONST_94  H37  C37  C21  C17     0.00   0.0  0
 D6F  CONST_95  H34  C34  C33  C21   180.00   0.0  0
 D6F  CONST_96  H36  C36  C37  C21   180.00   0.0  0
 D6F  Var_01    C2   N1   C4   C14  -139.90  30.0  2
 D6F  Var_02    C19  C2   N1   C4     38.86  30.0  2
 D6F  Var_03    C5   C3   N1   C4     40.73  30.0  2
 D6F  Var_04    C31  N30  C39  C41   -92.53  30.0  2
 D6F  Var_05    C43  C40  N25  C26    90.75  30.0  2
 D6F  Var_06    C42  C38  N35  C36    90.13  30.0  2
 D6F  Var_07    H41  C41  C39  N30  -179.81  30.0  3
 D6F  Var_08    H9T  C43  C40  N25   179.05  30.0  3
 D6F  Var_09    H42  C42  C38  N35   179.38  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
 D6F  plan-1  C39  0.020
 D6F  plan-1  N30  0.020
 D6F  plan-1  C31  0.020
 D6F  plan-1  C32  0.020
 D6F  plan-1  C29  0.020
 D6F  plan-1  C28  0.020
 D6F  plan-1  C22  0.020
 D6F  plan-1  C12  0.020
 D6F  plan-1  H31  0.020
 D6F  plan-1  H32  0.020
 D6F  plan-1  H29  0.020
 D6F  plan-1  H28  0.020
 D6F  plan-2  C22  0.020
 D6F  plan-2  C12  0.020
 D6F  plan-2  C13  0.020
 D6F  plan-2  C14  0.020
 D6F  plan-2  C11  0.020
 D6F  plan-2  C10  0.020
 D6F  plan-2  C4   0.020
 D6F  plan-2  N1   0.020
 D6F  plan-2  H13  0.020
 D6F  plan-2  H14  0.020
 D6F  plan-2  H11  0.020
 D6F  plan-2  H10  0.020
 D6F  plan-3  N1   0.020
 D6F  plan-3  C3   0.020
 D6F  plan-3  C9   0.020
 D6F  plan-3  C8   0.020
 D6F  plan-3  C5   0.020
 D6F  plan-3  C6   0.020
 D6F  plan-3  C7   0.020
 D6F  plan-3  C20  0.020
 D6F  plan-3  H9   0.020
 D6F  plan-3  H8   0.020
 D6F  plan-3  H5   0.020
 D6F  plan-3  H6   0.020
 D6F  plan-4  C7   0.020
 D6F  plan-4  C20  0.020
 D6F  plan-4  C27  0.020
 D6F  plan-4  C26  0.020
 D6F  plan-4  C23  0.020
 D6F  plan-4  C24  0.020
 D6F  plan-4  N25  0.020
 D6F  plan-4  C40  0.020
 D6F  plan-4  H27  0.020
 D6F  plan-4  H26  0.020
 D6F  plan-4  H23  0.020
 D6F  plan-4  H24  0.020
 D6F  plan-5  N1   0.020
 D6F  plan-5  C2   0.020
 D6F  plan-5  C19  0.020
 D6F  plan-5  C18  0.020
 D6F  plan-5  C15  0.020
 D6F  plan-5  C16  0.020
 D6F  plan-5  C17  0.020
 D6F  plan-5  C21  0.020
 D6F  plan-5  H19  0.020
 D6F  plan-5  H18  0.020
 D6F  plan-5  H15  0.020
 D6F  plan-5  H16  0.020
 D6F  plan-6  C17  0.020
 D6F  plan-6  C21  0.020
 D6F  plan-6  C37  0.020
 D6F  plan-6  C36  0.020
 D6F  plan-6  C33  0.020
 D6F  plan-6  C34  0.020
 D6F  plan-6  N35  0.020
 D6F  plan-6  C38  0.020
 D6F  plan-6  H37  0.020
 D6F  plan-6  H36  0.020
 D6F  plan-6  H33  0.020
 D6F  plan-6  H34  0.020

