# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:57:11 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: N,N'-di-1,2,3,4-tetrahydroacridin-9-ylpentane-1,5-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CCNc1c2CCCCc2nc3ccccc13)CCNc4c5CCCCc5nc6ccccc46
#
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
 F11  F11  N,N'-di-1,2,3,4-tetrahydroacridin-9-ylpentane-1,5-diamine  ligand  71  35  .  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_F11
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
 F11  C1    C  CR6   0   0.178  -6.7519   0.8056  -0.3046
 F11  C2    C  CR6   0  -0.014  -5.4648   0.7386   0.2912
 F11  C3    C  CH2   0  -0.481  -4.8040   1.9729   0.8542
 F11  C4    C  CH2   0  -0.430  -5.4051   3.2772   0.3502
 F11  C5    C  CH2   0  -0.436  -6.9219   3.2298   0.4053
 F11  C6    C  CH2   0  -0.492  -7.4326   2.1328  -0.5147
 F11  N7    N  N     0  -0.475  -7.4226  -0.2490  -0.7013
 F11  C8    C  CR66  0   0.163  -6.8686  -1.4704  -0.5626
 F11  C9    C  CR66  0   0.079  -5.5801  -1.6599  -0.0081
 F11  C10   C  CR6   0   0.328  -4.8823  -0.5047   0.4447
 F11  N11   N  NH1   0  -0.660  -3.6316  -0.6112   1.0649
 F11  C14   C  CR16  0  -0.326  -5.0520  -2.9703   0.0566
 F11  C15   C  CR16  0  -0.235  -5.7827  -4.0421  -0.3795
 F11  C16   C  CR16  0  -0.247  -7.0765  -3.8545  -0.9045
 F11  C17   C  CR16  0  -0.279  -7.6051  -2.5969  -0.9977
 F11  C19   C  CH2   0  -0.283   2.5122   0.4765   0.1769
 F11  C20   C  CH2   0  -0.420   1.2898   0.2605   1.0498
 F11  C21   C  CH2   0  -0.407   0.0240   0.0769   0.2251
 F11  C24   C  CH2   0  -0.419  -1.2130  -0.1629   1.0789
 F11  C25   C  CH2   0  -0.283  -2.4596  -0.3406   0.2321
 F11  C26   C  CR6   0   0.176   6.7561  -0.8619  -0.3862
 F11  C27   C  CR6   0  -0.016   5.4639  -0.7410   0.1857
 F11  C28   C  CH2   0  -0.477   4.7260  -1.9499   0.7060
 F11  C29   C  CH2   0  -0.424   5.2789  -3.2763   0.2048
 F11  C30   C  CH2   0  -0.436   6.7948  -3.2997   0.2875
 F11  C31   C  CH2   0  -0.501   7.3692  -2.2185  -0.6141
 F11  N32   N  N     0  -0.490   7.4950   0.1628  -0.7389
 F11  C33   C  CR66  0   0.173   7.0056   1.4095  -0.5811
 F11  C34   C  CR66  0   0.088   5.7208   1.6550  -0.0425
 F11  C35   C  CR6   0   0.340   4.9517   0.5301   0.3693
 F11  N36   N  NH1   0  -0.655   3.7088   0.6919   0.9866
 F11  C39   C  CR16  0  -0.319   5.2643   2.9900   0.0459
 F11  C40   C  CR16  0  -0.227   6.0587   4.0296  -0.3526
 F11  C41   C  CR16  0  -0.237   7.3486   3.7843  -0.8612
 F11  C42   C  CR16  0  -0.267   7.8095   2.5032  -0.9763
 F11  H3C1  H  HCH2  0   0.237  -4.8913   1.9283   1.9454
 F11  H3C2  H  HCH2  0   0.246  -3.7335   1.9709   0.6543
 F11  H4C1  H  HCH2  0   0.232  -5.0169   4.1056   0.9451
 F11  H4C2  H  HCH2  0   0.216  -5.0865   3.4590  -0.6809
 F11  H5C1  H  HCH2  0   0.219  -7.2501   3.0426   1.4325
 F11  H5C2  H  HCH2  0   0.232  -7.3526   4.1878   0.1094
 F11  H6C1  H  HCH2  0   0.243  -8.5091   1.9920  -0.4077
 F11  H6C2  H  HCH2  0   0.239  -7.2696   2.4343  -1.5556
 F11  H11   H  HNH1  0   0.343  -3.5241  -1.5069   1.5204
 F11  H14   H  HCR6  0   0.216  -4.0548  -3.1461   0.4396
 F11  H15   H  HCR6  0   0.240  -5.3644  -5.0379  -0.3260
 F11  H16   H  HCR6  0   0.240  -7.6465  -4.7103  -1.2406
 F11  H17   H  HCR6  0   0.237  -8.5928  -2.4340  -1.4092
 F11  H191  H  HCH2  0   0.232   2.6667  -0.3946  -0.4618
 F11  H192  H  HCH2  0   0.218   2.3390   1.3176  -0.5080
 F11  H201  H  HCH2  0   0.207   1.1632   1.1149   1.7230
 F11  H202  H  HCH2  0   0.221   1.4569  -0.6125   1.6871
 F11  H211  H  HCH2  0   0.211   0.1579  -0.7624  -0.4649
 F11  H212  H  HCH2  0   0.210  -0.1326   0.9619  -0.3999
 F11  H241  H  HCH2  0   0.207  -1.0587  -1.0536   1.6970
 F11  H242  H  HCH2  0   0.222  -1.3640   0.6718   1.7691
 F11  H251  H  HCH2  0   0.229  -2.6410   0.5649  -0.3491
 F11  H252  H  HCH2  0   0.222  -2.3021  -1.1399  -0.5043
 F11  H282  H  HCH2  0   0.247   3.6654  -1.8960   0.4663
 F11  H291  H  HCH2  0   0.234   4.8420  -4.0890   0.7864
 F11  H292  H  HCH2  0   0.217   4.9711  -3.4381  -0.8326
 F11  H301  H  HCH2  0   0.218   7.1132  -3.1367   1.3221
 F11  H302  H  HCH2  0   0.232   7.1846  -4.2745  -0.0099
 F11  H311  H  HCH2  0   0.236   8.4518  -2.1372  -0.5014
 F11  H312  H  HCH2  0   0.238   7.1943  -2.4992  -1.6593
 F11  H36   H  HNH1  0   0.341   3.6435   1.5758   1.4706
 F11  H39   H  HCR6  0   0.209   4.2691   3.2064   0.4130
 F11  H40   H  HCR6  0   0.228   5.6929   5.0454  -0.2847
 F11  H41   H  HCR6  0   0.227   7.9703   4.6147  -1.1690
 F11  H42   H  HCR6  0   0.227   8.7926   2.2926  -1.3769
 F11  H281  H  HCH2  0   0.239   4.7719  -1.9208   1.7999

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
 F11  C1   C2    aromatic  1.420  0.020  1.420
 F11  C1   C6    single    1.506  0.020  1.506
 F11  C1   N7    aromatic  1.311  0.020  1.311
 F11  C2   C3    single    1.509  0.020  1.509
 F11  C2   C10   aromatic  1.381  0.020  1.381
 F11  C3   C4    single    1.522  0.020  1.522
 F11  C3   H3C1  single    0.970  0.020  1.090
 F11  C3   H3C2  single    0.970  0.020  1.090
 F11  C4   C5    single    1.519  0.020  1.519
 F11  C4   H4C1  single    0.970  0.020  1.090
 F11  C4   H4C2  single    0.970  0.020  1.090
 F11  C5   C6    single    1.520  0.020  1.520
 F11  C5   H5C1  single    0.970  0.020  1.090
 F11  C5   H5C2  single    0.970  0.020  1.090
 F11  C6   H6C1  single    0.970  0.020  1.090
 F11  C6   H6C2  single    0.970  0.020  1.090
 F11  N7   C8    aromatic  1.348  0.020  1.348
 F11  C8   C9    aromatic  1.415  0.020  1.415
 F11  C8   C17   aromatic  1.414  0.020  1.414
 F11  C9   C10   aromatic  1.424  0.020  1.424
 F11  C9   C14   aromatic  1.414  0.020  1.414
 F11  C10  N11   single    1.400  0.020  1.400
 F11  N11  C25   single    1.463  0.020  1.463
 F11  N11  H11   single    0.890  0.020  1.040
 F11  C14  C15   aromatic  1.369  0.020  1.369
 F11  C14  H14   single    0.930  0.020  1.080
 F11  C15  C16   aromatic  1.409  0.020  1.409
 F11  C15  H15   single    0.930  0.020  1.080
 F11  C16  C17   aromatic  1.367  0.020  1.367
 F11  C16  H16   single    0.930  0.020  1.080
 F11  C17  H17   single    0.930  0.020  1.080
 F11  C19  C20   single    1.517  0.020  1.517
 F11  C19  N36   single    1.461  0.020  1.461
 F11  C19  H191  single    0.970  0.020  1.090
 F11  C19  H192  single    0.970  0.020  1.090
 F11  C20  C21   single    1.522  0.020  1.522
 F11  C20  H201  single    0.970  0.020  1.090
 F11  C20  H202  single    0.970  0.020  1.090
 F11  C21  C24   single    1.522  0.020  1.522
 F11  C21  H211  single    0.970  0.020  1.090
 F11  C21  H212  single    0.970  0.020  1.090
 F11  C24  C25   single    1.517  0.020  1.517
 F11  C24  H241  single    0.970  0.020  1.090
 F11  C24  H242  single    0.970  0.020  1.090
 F11  C25  H251  single    0.970  0.020  1.090
 F11  C25  H252  single    0.970  0.020  1.090
 F11  C26  C27   aromatic  1.418  0.020  1.418
 F11  C26  C31   single    1.506  0.020  1.506
 F11  C26  N32   aromatic  1.312  0.020  1.312
 F11  C27  C28   single    1.509  0.020  1.509
 F11  C27  C35   aromatic  1.383  0.020  1.383
 F11  C28  C29   single    1.522  0.020  1.522
 F11  C28  H281  single    0.970  0.020  1.090
 F11  C28  H282  single    0.970  0.020  1.090
 F11  C29  C30   single    1.518  0.020  1.518
 F11  C29  H291  single    0.970  0.020  1.090
 F11  C29  H292  single    0.970  0.020  1.090
 F11  C30  C31   single    1.521  0.020  1.521
 F11  C30  H301  single    0.970  0.020  1.090
 F11  C30  H302  single    0.970  0.020  1.090
 F11  C31  H311  single    0.970  0.020  1.090
 F11  C31  H312  single    0.970  0.020  1.090
 F11  N32  C33   aromatic  1.349  0.020  1.349
 F11  C33  C34   aromatic  1.415  0.020  1.415
 F11  C33  C42   aromatic  1.414  0.020  1.414
 F11  C34  C35   aromatic  1.424  0.020  1.424
 F11  C34  C39   aromatic  1.414  0.020  1.414
 F11  C35  N36   single    1.397  0.020  1.397
 F11  N36  H36   single    0.890  0.020  1.040
 F11  C39  C40   aromatic  1.368  0.020  1.368
 F11  C39  H39   single    0.930  0.020  1.080
 F11  C40  C41   aromatic  1.408  0.020  1.408
 F11  C40  H40   single    0.930  0.020  1.080
 F11  C41  C42   aromatic  1.366  0.020  1.366
 F11  C41  H41   single    0.930  0.020  1.080
 F11  C42  H42   single    0.930  0.020  1.080

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
 F11  N7    C1   C6    115.80  3.000
 F11  N7    C1   C2    123.55  3.000
 F11  C6    C1   C2    120.65  3.000
 F11  C10   C2   C3    120.66  3.000
 F11  C10   C2   C1    118.12  3.000
 F11  C3    C2   C1    120.99  3.000
 F11  H3C2  C3   H3C1  105.13  3.000
 F11  H3C2  C3   C4    109.20  3.000
 F11  H3C1  C3   C4    109.46  3.000
 F11  H3C2  C3   C2    111.13  3.000
 F11  H3C1  C3   C2    107.67  3.000
 F11  C4    C3   C2    113.86  3.000
 F11  H4C2  C4   H4C1  106.50  3.000
 F11  H4C2  C4   C5    109.28  3.000
 F11  H4C1  C4   C5    111.06  3.000
 F11  H4C2  C4   C3    109.84  3.000
 F11  H4C1  C4   C3    109.24  3.000
 F11  C5    C4   C3    110.83  3.000
 F11  H5C2  C5   H5C1  106.63  3.000
 F11  H5C2  C5   C6    109.69  3.000
 F11  H5C1  C5   C6    110.12  3.000
 F11  H5C2  C5   C4    110.91  3.000
 F11  H5C1  C5   C4    109.81  3.000
 F11  C6    C5   C4    109.65  3.000
 F11  H6C2  C6   H6C1  105.99  3.000
 F11  H6C2  C6   C5    109.05  3.000
 F11  H6C1  C6   C5    111.43  3.000
 F11  H6C2  C6   C1    107.92  3.000
 F11  H6C1  C6   C1    108.58  3.000
 F11  C5    C6   C1    113.55  3.000
 F11  C8    N7   C1    119.16  3.000
 F11  C17   C8   C9    119.20  3.000
 F11  C17   C8   N7    118.42  3.000
 F11  C9    C8   N7    122.38  3.000
 F11  C14   C9   C10   123.66  3.000
 F11  C14   C9   C8    118.81  3.000
 F11  C10   C9   C8    117.53  3.000
 F11  N11   C10  C9    121.14  3.000
 F11  N11   C10  C2    119.63  3.000
 F11  C9    C10  C2    119.22  3.000
 F11  H11   N11  C25   109.59  3.000
 F11  H11   N11  C10   111.23  3.000
 F11  C25   N11  C10   116.70  3.000
 F11  H14   C14  C15   118.52  3.000
 F11  H14   C14  C9    120.71  3.000
 F11  C15   C14  C9    120.77  3.000
 F11  H15   C15  C16   119.75  3.000
 F11  H15   C15  C14   119.92  3.000
 F11  C16   C15  C14   120.32  3.000
 F11  H16   C16  C17   120.18  3.000
 F11  H16   C16  C15   119.62  3.000
 F11  C17   C16  C15   120.19  3.000
 F11  H17   C17  C16   121.14  3.000
 F11  H17   C17  C8    118.18  3.000
 F11  C16   C17  C8    120.68  3.000
 F11  H192  C19  H191  105.58  3.000
 F11  H192  C19  N36   111.21  3.000
 F11  H191  C19  N36   109.04  3.000
 F11  H192  C19  C20   109.92  3.000
 F11  H191  C19  C20   109.70  3.000
 F11  N36   C19  C20   111.22  3.000
 F11  H202  C20  H201  106.39  3.000
 F11  H202  C20  C21   110.28  3.000
 F11  H201  C20  C21   109.33  3.000
 F11  H202  C20  C19   109.01  3.000
 F11  H201  C20  C19   109.61  3.000
 F11  C21   C20  C19   112.05  3.000
 F11  H212  C21  H211  106.10  3.000
 F11  H212  C21  C24   109.36  3.000
 F11  H211  C21  C24   109.40  3.000
 F11  H212  C21  C20   109.32  3.000
 F11  H211  C21  C20   109.40  3.000
 F11  C24   C21  C20   113.02  3.000
 F11  H242  C24  H241  106.50  3.000
 F11  H242  C24  C25   109.16  3.000
 F11  H241  C24  C25   109.60  3.000
 F11  H242  C24  C21   110.24  3.000
 F11  H241  C24  C21   109.29  3.000
 F11  C25   C24  C21   111.91  3.000
 F11  H252  C25  H251  105.70  3.000
 F11  H252  C25  C24   109.98  3.000
 F11  H251  C25  C24   109.67  3.000
 F11  H252  C25  N11   111.23  3.000
 F11  H251  C25  N11   108.87  3.000
 F11  C24   C25  N11   111.23  3.000
 F11  N32   C26  C31   115.70  3.000
 F11  N32   C26  C27   123.71  3.000
 F11  C31   C26  C27   120.58  3.000
 F11  C35   C27  C28   120.64  3.000
 F11  C35   C27  C26   118.00  3.000
 F11  C28   C27  C26   121.08  3.000
 F11  H282  C28  H281  105.03  3.000
 F11  H282  C28  C29   108.94  3.000
 F11  H281  C28  C29   109.69  3.000
 F11  H282  C28  C27   111.15  3.000
 F11  H281  C28  C27   107.61  3.000
 F11  C29   C28  C27   114.02  3.000
 F11  H292  C29  H291  106.42  3.000
 F11  H292  C29  C30   109.28  3.000
 F11  H291  C29  C30   111.06  3.000
 F11  H292  C29  C28   109.81  3.000
 F11  H291  C29  C28   109.16  3.000
 F11  C30   C29  C28   110.99  3.000
 F11  H302  C30  H301  106.66  3.000
 F11  H302  C30  C31   109.80  3.000
 F11  H301  C30  C31   110.16  3.000
 F11  H302  C30  C29   110.83  3.000
 F11  H301  C30  C29   109.85  3.000
 F11  C31   C30  C29   109.50  3.000
 F11  H312  C31  H311  106.01  3.000
 F11  H312  C31  C30   108.84  3.000
 F11  H311  C31  C30   111.49  3.000
 F11  H312  C31  C26   108.06  3.000
 F11  H311  C31  C26   108.73  3.000
 F11  C30   C31  C26   113.39  3.000
 F11  C33   N32  C26   119.10  3.000
 F11  C42   C33  C34   119.25  3.000
 F11  C42   C33  N32   118.43  3.000
 F11  C34   C33  N32   122.32  3.000
 F11  C39   C34  C35   123.62  3.000
 F11  C39   C34  C33   118.76  3.000
 F11  C35   C34  C33   117.62  3.000
 F11  N36   C35  C34   121.12  3.000
 F11  N36   C35  C27   119.65  3.000
 F11  C34   C35  C27   119.20  3.000
 F11  H36   N36  C35   111.76  3.000
 F11  H36   N36  C19   109.98  3.000
 F11  C35   N36  C19   117.82  3.000
 F11  H39   C39  C40   118.74  3.000
 F11  H39   C39  C34   120.45  3.000
 F11  C40   C39  C34   120.80  3.000
 F11  H40   C40  C41   119.73  3.000
 F11  H40   C40  C39   119.94  3.000
 F11  C41   C40  C39   120.32  3.000
 F11  H41   C41  C42   120.12  3.000
 F11  H41   C41  C40   119.70  3.000
 F11  C42   C41  C40   120.18  3.000
 F11  H42   C42  C41   121.33  3.000
 F11  H42   C42  C33   118.00  3.000
 F11  C41   C42  C33   120.67  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
 F11  CONST_01  C9   C10  C2   C1     0.00   0.0  0
 F11  CONST_02  C9   C8   N7   C1     0.00   0.0  0
 F11  CONST_03  C17  C8   N7   C1   180.00   0.0  0
 F11  CONST_04  C8   N7   C1   C2     0.00   0.0  0
 F11  CONST_05  C8   C9   C10  C2     0.00   0.0  0
 F11  CONST_06  C14  C9   C10  C2   180.00   0.0  0
 F11  CONST_07  C10  C2   C1   N7     0.00   0.0  0
 F11  CONST_08  C10  C9   C8   N7     0.00   0.0  0
 F11  CONST_09  C14  C9   C8   N7   180.00   0.0  0
 F11  CONST_10  C16  C17  C8   N7   180.00   0.0  0
 F11  CONST_11  C15  C14  C9   C8     0.00   0.0  0
 F11  CONST_12  C15  C16  C17  C8     0.00   0.0  0
 F11  CONST_13  C16  C17  C8   C9     0.00   0.0  0
 F11  CONST_14  C16  C15  C14  C9     0.00   0.0  0
 F11  CONST_15  C17  C8   C9   C10  180.00   0.0  0
 F11  CONST_16  C15  C14  C9   C10  180.00   0.0  0
 F11  CONST_17  C17  C8   C9   C14    0.00   0.0  0
 F11  CONST_18  C17  C16  C15  C14    0.00   0.0  0
 F11  CONST_19  C34  C35  C27  C26    0.00   0.0  0
 F11  CONST_20  C34  C33  N32  C26    0.00   0.0  0
 F11  CONST_21  C42  C33  N32  C26  180.00   0.0  0
 F11  CONST_22  C33  N32  C26  C27    0.00   0.0  0
 F11  CONST_23  C33  C34  C35  C27    0.00   0.0  0
 F11  CONST_24  C39  C34  C35  C27  180.00   0.0  0
 F11  CONST_25  C35  C27  C26  N32    0.00   0.0  0
 F11  CONST_26  C35  C34  C33  N32    0.00   0.0  0
 F11  CONST_27  C39  C34  C33  N32  180.00   0.0  0
 F11  CONST_28  C41  C42  C33  N32  180.00   0.0  0
 F11  CONST_29  C40  C39  C34  C33    0.00   0.0  0
 F11  CONST_30  C40  C41  C42  C33    0.00   0.0  0
 F11  CONST_31  C41  C42  C33  C34    0.00   0.0  0
 F11  CONST_32  C41  C40  C39  C34    0.00   0.0  0
 F11  CONST_33  C42  C33  C34  C35  180.00   0.0  0
 F11  CONST_34  C40  C39  C34  C35  180.00   0.0  0
 F11  CONST_35  C42  C33  C34  C39    0.00   0.0  0
 F11  CONST_36  C42  C41  C40  C39    0.00   0.0  0
 F11  CONST_37  N11  C10  C2   C1   180.00   0.0  0
 F11  CONST_38  N11  C10  C2   C3     0.00   0.0  0
 F11  CONST_39  N11  C10  C9   C8   180.00   0.0  0
 F11  CONST_40  C14  C9   C10  N11    0.00   0.0  0
 F11  CONST_41  N36  C35  C27  C26  180.00   0.0  0
 F11  CONST_42  N36  C35  C27  C28    0.00   0.0  0
 F11  CONST_43  N36  C35  C34  C33  180.00   0.0  0
 F11  CONST_44  C39  C34  C35  N36    0.00   0.0  0
 F11  CONST_45  H17  C17  C8   N7     0.00   0.0  0
 F11  CONST_46  H14  C14  C9   C8   180.00   0.0  0
 F11  CONST_47  H16  C16  C17  C8   180.00   0.0  0
 F11  CONST_48  H15  C15  C14  C9   180.00   0.0  0
 F11  CONST_49  H42  C42  C33  N32    0.00   0.0  0
 F11  CONST_50  H39  C39  C34  C33  180.00   0.0  0
 F11  CONST_51  H41  C41  C42  C33  180.00   0.0  0
 F11  CONST_52  H40  C40  C39  C34  180.00   0.0  0
 F11  Var_01    C4   C3   C2   C1   -18.00  30.0  1
 F11  Var_02    C4   C5   C6   C1    50.15  30.0  1
 F11  Var_03    C5   C6   C1   C2   -22.58  30.0  1
 F11  Var_04    C5   C4   C3   C2    46.05  30.0  1
 F11  Var_05    C6   C5   C4   C3   -62.61  30.0  1
 F11  Var_06    C29  C28  C27  C26  -16.94  30.0  1
 F11  Var_07    C29  C30  C31  C26   50.98  30.0  1
 F11  Var_08    C30  C31  C26  C27  -23.49  30.0  1
 F11  Var_09    C30  C29  C28  C27   45.01  30.0  1
 F11  Var_10    C31  C30  C29  C28  -62.46  30.0  1
 F11  Var_11    C24  C25  N11  C10  166.41  30.0  3
 F11  Var_12    C35  N36  C19  C20  162.28  30.0  3
 F11  Var_13    C21  C24  C25  N11  178.24  30.0  1
 F11  Var_14    C24  C21  C20  C19  179.11  30.0  3
 F11  Var_15    C25  C24  C21  C20  179.93  30.0  3
 F11  Var_16    N36  C19  C20  C21  178.23  30.0  2

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
 F11  plan-1  C1   0.020
 F11  plan-1  C2   0.020
 F11  plan-1  C3   0.020
 F11  plan-1  C6   0.020
 F11  plan-1  N7   0.020
 F11  plan-1  C8   0.020
 F11  plan-1  C9   0.020
 F11  plan-1  C10  0.020
 F11  plan-1  N11  0.020
 F11  plan-1  C14  0.020
 F11  plan-1  C15  0.020
 F11  plan-1  C16  0.020
 F11  plan-1  C17  0.020
 F11  plan-1  H14  0.020
 F11  plan-1  H15  0.020
 F11  plan-1  H16  0.020
 F11  plan-1  H17  0.020
 F11  plan-2  C26  0.020
 F11  plan-2  C27  0.020
 F11  plan-2  C28  0.020
 F11  plan-2  C31  0.020
 F11  plan-2  N32  0.020
 F11  plan-2  C33  0.020
 F11  plan-2  C34  0.020
 F11  plan-2  C35  0.020
 F11  plan-2  N36  0.020
 F11  plan-2  C39  0.020
 F11  plan-2  C40  0.020
 F11  plan-2  C41  0.020
 F11  plan-2  C42  0.020
 F11  plan-2  H39  0.020
 F11  plan-2  H40  0.020
 F11  plan-2  H41  0.020
 F11  plan-2  H42  0.020
 F11  plan-3  C10  0.020
 F11  plan-3  N11  0.020
 F11  plan-3  C25  0.020
 F11  plan-3  H11  0.020
 F11  plan-4  C19  0.020
 F11  plan-4  C35  0.020
 F11  plan-4  N36  0.020
 F11  plan-4  H36  0.020

