# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:17:55 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N,N'-di-1,2,3,4-tetrahydroacridin-9-ylheptane-1,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
#
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
 AA7  AA7  N,N'-di-1,2,3,4-tetrahydroacridin-9-ylheptane-1,7-diamine  ligand  77  37  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AA7
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
 AA7  C1    C  CR6   0   0.175  -7.9801  -0.9180   0.3798
 AA7  C2    C  CR6   0  -0.015  -6.6988  -0.7896  -0.2186
 AA7  C3    C  CH2   0  -0.494  -5.9721  -1.9933  -0.7674
 AA7  C4    C  CH2   0  -0.442  -6.5150  -3.3243  -0.2659
 AA7  C5    C  CH2   0  -0.448  -8.0326  -3.3455  -0.3296
 AA7  C6    C  CH2   0  -0.505  -8.5944  -2.2766   0.5945
 AA7  N7    N  N     0  -0.478  -8.7027   0.1044   0.7715
 AA7  C8    C  CR66  0   0.159  -8.2140   1.3521   0.6184
 AA7  C9    C  CR66  0   0.070  -6.9420   1.6037   0.0511
 AA7  C10   C  CR6   0   0.326  -6.1836   0.4819  -0.3902
 AA7  N11   N  NH1   0  -0.672  -4.9446   0.6497  -1.0195
 AA7  C14   C  CR16  0  -0.346  -6.4867   2.9404  -0.0376
 AA7  C15   C  CR16  0  -0.255  -7.2704   3.9765   0.3939
 AA7  C16   C  CR16  0  -0.265  -8.5471   3.7258   0.9362
 AA7  C17   C  CR16  0  -0.295  -9.0065   2.4424   1.0492
 AA7  C19   C  CH2   0  -0.295   3.7814  -0.4225  -0.1872
 AA7  C20   C  CH2   0  -0.441   2.5415  -0.2893  -1.0534
 AA7  C21   C  CH2   0  -0.421   1.2751  -0.1346  -0.2216
 AA7  C22   C  CH2   0  -0.413   0.0166   0.0157  -1.0663
 AA7  C23   C  CH2   0  -0.421  -1.2455   0.1552  -0.2250
 AA7  C24   C  CH2   0  -0.441  -2.5091   0.3134  -1.0603
 AA7  C25   C  CH2   0  -0.294  -3.7523   0.4400  -0.1975
 AA7  C26   C  CR6   0   0.175   8.0088   0.9180   0.4239
 AA7  C27   C  CR6   0  -0.016   6.7274   0.8004  -0.1759
 AA7  C28   C  CH2   0  -0.494   5.9985   2.0148  -0.6981
 AA7  C29   C  CH2   0  -0.442   6.5390   3.3367  -0.1699
 AA7  C30   C  CH2   0  -0.448   8.0565   3.3621  -0.2289
 AA7  C31   C  CH2   0  -0.505   8.6195   2.2728   0.6699
 AA7  N32   N  N     0  -0.478   8.7347  -0.1109   0.7915
 AA7  C33   C  CR66  0   0.159   8.2495  -1.3561   0.6094
 AA7  C34   C  CR66  0   0.068   6.9774  -1.5982   0.0377
 AA7  C35   C  CR6   0   0.328   6.2147  -0.4683  -0.3759
 AA7  N36   N  NH1   0  -0.672   4.9763  -0.6267  -1.0069
 AA7  C39   C  CR16  0  -0.347   6.5266  -2.9338  -0.0828
 AA7  C40   C  CR16  0  -0.255   7.3140  -3.9776   0.3231
 AA7  C41   C  CR16  0  -0.265   8.5903  -3.7358   0.8701
 AA7  C42   C  CR16  0  -0.296   9.0457  -2.4539   1.0131
 AA7  H3C1  H  HCH2  0   0.244  -6.0473  -1.9573  -1.8599
 AA7  H3C2  H  HCH2  0   0.252  -4.9061  -1.9370  -0.5506
 AA7  H4C1  H  HCH2  0   0.238  -6.0853  -4.1339  -0.8583
 AA7  H4C2  H  HCH2  0   0.223  -6.1963  -3.4908   0.7680
 AA7  H5C1  H  HCH2  0   0.224  -8.3633  -3.1662  -1.3577
 AA7  H5C2  H  HCH2  0   0.239  -8.4217  -4.3234  -0.0406
 AA7  H6C1  H  HCH2  0   0.251  -9.6772  -2.1880   0.4922
 AA7  H6C2  H  HCH2  0   0.249  -8.4104  -2.5713   1.6342
 AA7  H11   H  HNH1  0   0.367  -4.8822   1.5495  -1.4769
 AA7  H14   H  HCR6  0   0.247  -5.5057   3.1620  -0.4383
 AA7  H15   H  HCR6  0   0.260  -6.9075   4.9932   0.3225
 AA7  H16   H  HCR6  0   0.259  -9.1599   4.5539   1.2686
 AA7  H17   H  HCR6  0   0.255  -9.9803   2.2300   1.4723
 AA7  H191  H  HCH2  0   0.239   3.9069   0.4816   0.4111
 AA7  H192  H  HCH2  0   0.225   3.6491  -1.2437   0.5305
 AA7  H201  H  HCH2  0   0.219   2.4485  -1.1708  -1.6975
 AA7  H202  H  HCH2  0   0.222   2.6617   0.5705  -1.7200
 AA7  H211  H  HCH2  0   0.213   1.3758   0.7357   0.4363
 AA7  H212  H  HCH2  0   0.213   1.1652  -1.0015   0.4392
 AA7  H221  H  HCH2  0   0.211  -0.0830  -0.8497  -1.7307
 AA7  H222  H  HCH2  0   0.211   0.1186   0.8892  -1.7194
 AA7  H231  H  HCH2  0   0.213  -1.3460  -0.7217   0.4242
 AA7  H232  H  HCH2  0   0.213  -1.1403   1.0162   0.4442
 AA7  H241  H  HCH2  0   0.219  -2.4155   1.1987  -1.6991
 AA7  H242  H  HCH2  0   0.222  -2.6263  -0.5429  -1.7315
 AA7  H251  H  HCH2  0   0.239  -3.8799  -0.4691   0.3929
 AA7  H252  H  HCH2  0   0.225  -3.6222   1.2554   0.5272
 AA7  H282  H  HCH2  0   0.252   4.9328   1.9534  -0.4819
 AA7  H291  H  HCH2  0   0.238   6.1106   4.1558  -0.7506
 AA7  H292  H  HCH2  0   0.223   6.2161   3.4855   0.8653
 AA7  H301  H  HCH2  0   0.224   8.3895   3.2094  -1.2606
 AA7  H302  H  HCH2  0   0.239   8.4425   4.3336   0.0851
 AA7  H311  H  HCH2  0   0.251   9.7025   2.1895   0.5655
 AA7  H312  H  HCH2  0   0.249   8.4351   2.5425   1.7163
 AA7  H36   H  HNH1  0   0.368   4.9118  -1.5218  -1.4730
 AA7  H39   H  HCR6  0   0.248   5.5459  -3.1495  -0.4882
 AA7  H40   H  HCR6  0   0.260   6.9540  -4.9934   0.2282
 AA7  H41   H  HCR6  0   0.259   9.2060  -4.5695   1.1822
 AA7  H42   H  HCR6  0   0.255  10.0196  -2.2495   1.4399
 AA7  H281  H  HCH2  0   0.244   6.0727   2.0019  -1.7912

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
 AA7  C1   C2    aromatic  1.420  0.020  1.420
 AA7  C1   C6    single    1.506  0.020  1.506
 AA7  C1   N7    aromatic  1.312  0.020  1.312
 AA7  C2   C3    single    1.509  0.020  1.509
 AA7  C2   C10   aromatic  1.383  0.020  1.383
 AA7  C3   C4    single    1.522  0.020  1.522
 AA7  C3   H3C1  single    0.970  0.020  1.090
 AA7  C3   H3C2  single    0.970  0.020  1.090
 AA7  C4   C5    single    1.519  0.020  1.519
 AA7  C4   H4C1  single    0.970  0.020  1.090
 AA7  C4   H4C2  single    0.970  0.020  1.090
 AA7  C5   C6    single    1.520  0.020  1.520
 AA7  C5   H5C1  single    0.970  0.020  1.090
 AA7  C5   H5C2  single    0.970  0.020  1.090
 AA7  C6   H6C1  single    0.970  0.020  1.090
 AA7  C6   H6C2  single    0.970  0.020  1.090
 AA7  N7   C8    aromatic  1.349  0.020  1.349
 AA7  C8   C9    aromatic  1.415  0.020  1.415
 AA7  C8   C17   aromatic  1.415  0.020  1.415
 AA7  C9   C10   aromatic  1.424  0.020  1.424
 AA7  C9   C14   aromatic  1.415  0.020  1.415
 AA7  C10  N11   single    1.400  0.020  1.400
 AA7  N11  C25   single    1.463  0.020  1.463
 AA7  N11  H11   single    0.890  0.020  1.040
 AA7  C14  C15   aromatic  1.369  0.020  1.369
 AA7  C14  H14   single    0.930  0.020  1.080
 AA7  C15  C16   aromatic  1.410  0.020  1.410
 AA7  C15  H15   single    0.930  0.020  1.080
 AA7  C16  C17   aromatic  1.368  0.020  1.368
 AA7  C16  H16   single    0.930  0.020  1.080
 AA7  C17  H17   single    0.930  0.020  1.080
 AA7  C19  C20   single    1.518  0.020  1.518
 AA7  C19  N36   single    1.463  0.020  1.463
 AA7  C19  H191  single    0.970  0.020  1.090
 AA7  C19  H192  single    0.970  0.020  1.090
 AA7  C20  C21   single    1.523  0.020  1.523
 AA7  C20  H201  single    0.970  0.020  1.090
 AA7  C20  H202  single    0.970  0.020  1.090
 AA7  C21  C22   single    1.523  0.020  1.523
 AA7  C21  H211  single    0.970  0.020  1.090
 AA7  C21  H212  single    0.970  0.020  1.090
 AA7  C22  C23   single    1.523  0.020  1.523
 AA7  C22  H221  single    0.970  0.020  1.090
 AA7  C22  H222  single    0.970  0.020  1.090
 AA7  C23  C24   single    1.523  0.020  1.523
 AA7  C23  H231  single    0.970  0.020  1.090
 AA7  C23  H232  single    0.970  0.020  1.090
 AA7  C24  C25   single    1.519  0.020  1.519
 AA7  C24  H241  single    0.970  0.020  1.090
 AA7  C24  H242  single    0.970  0.020  1.090
 AA7  C25  H251  single    0.970  0.020  1.090
 AA7  C25  H252  single    0.970  0.020  1.090
 AA7  C26  C27   aromatic  1.420  0.020  1.420
 AA7  C26  C31   single    1.506  0.020  1.506
 AA7  C26  N32   aromatic  1.312  0.020  1.312
 AA7  C27  C28   single    1.510  0.020  1.510
 AA7  C27  C35   aromatic  1.383  0.020  1.383
 AA7  C28  C29   single    1.523  0.020  1.523
 AA7  C28  H281  single    0.970  0.020  1.090
 AA7  C28  H282  single    0.970  0.020  1.090
 AA7  C29  C30   single    1.519  0.020  1.519
 AA7  C29  H291  single    0.970  0.020  1.090
 AA7  C29  H292  single    0.970  0.020  1.090
 AA7  C30  C31   single    1.520  0.020  1.520
 AA7  C30  H301  single    0.970  0.020  1.090
 AA7  C30  H302  single    0.970  0.020  1.090
 AA7  C31  H311  single    0.970  0.020  1.090
 AA7  C31  H312  single    0.970  0.020  1.090
 AA7  N32  C33   aromatic  1.349  0.020  1.349
 AA7  C33  C34   aromatic  1.415  0.020  1.415
 AA7  C33  C42   aromatic  1.415  0.020  1.415
 AA7  C34  C35   aromatic  1.425  0.020  1.425
 AA7  C34  C39   aromatic  1.415  0.020  1.415
 AA7  C35  N36   single    1.399  0.020  1.399
 AA7  N36  H36   single    0.890  0.020  1.040
 AA7  C39  C40   aromatic  1.369  0.020  1.369
 AA7  C39  H39   single    0.930  0.020  1.080
 AA7  C40  C41   aromatic  1.409  0.020  1.409
 AA7  C40  H40   single    0.930  0.020  1.080
 AA7  C41  C42   aromatic  1.368  0.020  1.368
 AA7  C41  H41   single    0.930  0.020  1.080
 AA7  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
 AA7  N7    C1   C6    115.83  3.000
 AA7  N7    C1   C2    123.53  3.000
 AA7  C6    C1   C2    120.63  3.000
 AA7  C10   C2   C3    120.59  3.000
 AA7  C10   C2   C1    118.14  3.000
 AA7  C3    C2   C1    121.04  3.000
 AA7  H3C2  C3   H3C1  105.30  3.000
 AA7  H3C2  C3   C4    109.19  3.000
 AA7  H3C1  C3   C4    109.43  3.000
 AA7  H3C2  C3   C2    110.96  3.000
 AA7  H3C1  C3   C2    107.65  3.000
 AA7  C4    C3   C2    113.94  3.000
 AA7  H4C2  C4   H4C1  106.57  3.000
 AA7  H4C2  C4   C5    109.17  3.000
 AA7  H4C1  C4   C5    111.12  3.000
 AA7  H4C2  C4   C3    109.89  3.000
 AA7  H4C1  C4   C3    109.23  3.000
 AA7  C5    C4   C3    110.77  3.000
 AA7  H5C2  C5   H5C1  106.72  3.000
 AA7  H5C2  C5   C6    109.71  3.000
 AA7  H5C1  C5   C6    110.12  3.000
 AA7  H5C2  C5   C4    110.95  3.000
 AA7  H5C1  C5   C4    109.81  3.000
 AA7  C6    C5   C4    109.50  3.000
 AA7  H6C2  C6   H6C1  106.09  3.000
 AA7  H6C2  C6   C5    108.99  3.000
 AA7  H6C1  C6   C5    111.52  3.000
 AA7  H6C2  C6   C1    108.01  3.000
 AA7  H6C1  C6   C1    108.54  3.000
 AA7  C5    C6   C1    113.38  3.000
 AA7  C8    N7   C1    119.18  3.000
 AA7  C17   C8   C9    119.23  3.000
 AA7  C17   C8   N7    118.38  3.000
 AA7  C9    C8   N7    122.39  3.000
 AA7  C14   C9   C10   123.60  3.000
 AA7  C14   C9   C8    118.83  3.000
 AA7  C10   C9   C8    117.56  3.000
 AA7  N11   C10  C9    121.08  3.000
 AA7  N11   C10  C2    119.73  3.000
 AA7  C9    C10  C2    119.18  3.000
 AA7  H11   N11  C25   109.34  3.000
 AA7  H11   N11  C10   111.39  3.000
 AA7  C25   N11  C10   116.84  3.000
 AA7  H14   C14  C15   118.71  3.000
 AA7  H14   C14  C9    120.55  3.000
 AA7  C15   C14  C9    120.74  3.000
 AA7  H15   C15  C16   119.76  3.000
 AA7  H15   C15  C14   119.90  3.000
 AA7  C16   C15  C14   120.34  3.000
 AA7  H16   C16  C17   120.15  3.000
 AA7  H16   C16  C15   119.66  3.000
 AA7  C17   C16  C15   120.18  3.000
 AA7  H17   C17  C16   121.22  3.000
 AA7  H17   C17  C8    118.13  3.000
 AA7  C16   C17  C8    120.65  3.000
 AA7  H192  C19  H191  105.96  3.000
 AA7  H192  C19  N36   111.10  3.000
 AA7  H191  C19  N36   109.20  3.000
 AA7  H192  C19  C20   109.87  3.000
 AA7  H191  C19  C20   109.51  3.000
 AA7  N36   C19  C20   111.06  3.000
 AA7  H202  C20  H201  106.46  3.000
 AA7  H202  C20  C21   110.13  3.000
 AA7  H201  C20  C21   109.40  3.000
 AA7  H202  C20  C19   109.07  3.000
 AA7  H201  C20  C19   109.52  3.000
 AA7  C21   C20  C19   112.11  3.000
 AA7  H212  C21  H211  106.00  3.000
 AA7  H212  C21  C22   109.25  3.000
 AA7  H211  C21  C22   109.30  3.000
 AA7  H212  C21  C20   109.42  3.000
 AA7  H211  C21  C20   109.40  3.000
 AA7  C22   C21  C20   113.22  3.000
 AA7  H222  C22  H221  106.07  3.000
 AA7  H222  C22  C23   109.48  3.000
 AA7  H221  C22  C23   109.39  3.000
 AA7  H222  C22  C21   109.42  3.000
 AA7  H221  C22  C21   109.48  3.000
 AA7  C23   C22  C21   112.79  3.000
 AA7  H232  C23  H231  106.01  3.000
 AA7  H232  C23  C24   109.46  3.000
 AA7  H231  C23  C24   109.39  3.000
 AA7  H232  C23  C22   109.26  3.000
 AA7  H231  C23  C22   109.27  3.000
 AA7  C24   C23  C22   113.21  3.000
 AA7  H242  C24  H241  106.49  3.000
 AA7  H242  C24  C25   109.03  3.000
 AA7  H241  C24  C25   109.50  3.000
 AA7  H242  C24  C23   110.12  3.000
 AA7  H241  C24  C23   109.44  3.000
 AA7  C25   C24  C23   112.10  3.000
 AA7  H252  C25  H251  105.98  3.000
 AA7  H252  C25  C24   109.86  3.000
 AA7  H251  C25  C24   109.49  3.000
 AA7  H252  C25  N11   111.14  3.000
 AA7  H251  C25  N11   109.14  3.000
 AA7  C24   C25  N11   111.09  3.000
 AA7  N32   C26  C31   115.81  3.000
 AA7  N32   C26  C27   123.57  3.000
 AA7  C31   C26  C27   120.62  3.000
 AA7  C35   C27  C28   120.60  3.000
 AA7  C35   C27  C26   118.14  3.000
 AA7  C28   C27  C26   121.02  3.000
 AA7  H282  C28  H281  105.28  3.000
 AA7  H282  C28  C29   109.11  3.000
 AA7  H281  C28  C29   109.40  3.000
 AA7  H282  C28  C27   111.00  3.000
 AA7  H281  C28  C27   107.63  3.000
 AA7  C29   C28  C27   114.02  3.000
 AA7  H292  C29  H291  106.58  3.000
 AA7  H292  C29  C30   109.22  3.000
 AA7  H291  C29  C30   111.03  3.000
 AA7  H292  C29  C28   109.96  3.000
 AA7  H291  C29  C28   109.12  3.000
 AA7  C30   C29  C28   110.84  3.000
 AA7  H302  C30  H301  106.72  3.000
 AA7  H302  C30  C31   109.67  3.000
 AA7  H301  C30  C31   110.15  3.000
 AA7  H302  C30  C29   110.93  3.000
 AA7  H301  C30  C29   109.77  3.000
 AA7  C31   C30  C29   109.58  3.000
 AA7  H312  C31  H311  106.09  3.000
 AA7  H312  C31  C30   109.01  3.000
 AA7  H311  C31  C30   111.45  3.000
 AA7  H312  C31  C26   108.00  3.000
 AA7  H311  C31  C26   108.55  3.000
 AA7  C30   C31  C26   113.43  3.000
 AA7  C33   N32  C26   119.16  3.000
 AA7  C42   C33  C34   119.23  3.000
 AA7  C42   C33  N32   118.38  3.000
 AA7  C34   C33  N32   122.40  3.000
 AA7  C39   C34  C35   123.60  3.000
 AA7  C39   C34  C33   118.83  3.000
 AA7  C35   C34  C33   117.57  3.000
 AA7  N36   C35  C34   121.00  3.000
 AA7  N36   C35  C27   119.83  3.000
 AA7  C34   C35  C27   119.15  3.000
 AA7  H36   N36  C35   111.39  3.000
 AA7  H36   N36  C19   109.25  3.000
 AA7  C35   N36  C19   117.02  3.000
 AA7  H39   C39  C40   118.68  3.000
 AA7  H39   C39  C34   120.57  3.000
 AA7  C40   C39  C34   120.74  3.000
 AA7  H40   C40  C41   119.76  3.000
 AA7  H40   C40  C39   119.90  3.000
 AA7  C41   C40  C39   120.34  3.000
 AA7  H41   C41  C42   120.16  3.000
 AA7  H41   C41  C40   119.66  3.000
 AA7  C42   C41  C40   120.18  3.000
 AA7  H42   C42  C41   121.16  3.000
 AA7  H42   C42  C33   118.18  3.000
 AA7  C41   C42  C33   120.66  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
 AA7  CONST_01  C9   C10  C2   C1     0.00   0.0  0
 AA7  CONST_02  C9   C8   N7   C1     0.00   0.0  0
 AA7  CONST_03  C17  C8   N7   C1   180.00   0.0  0
 AA7  CONST_04  C8   N7   C1   C2     0.00   0.0  0
 AA7  CONST_05  C8   C9   C10  C2     0.00   0.0  0
 AA7  CONST_06  C14  C9   C10  C2   180.00   0.0  0
 AA7  CONST_07  C10  C2   C1   N7     0.00   0.0  0
 AA7  CONST_08  C10  C9   C8   N7     0.00   0.0  0
 AA7  CONST_09  C14  C9   C8   N7   180.00   0.0  0
 AA7  CONST_10  C16  C17  C8   N7   180.00   0.0  0
 AA7  CONST_11  C15  C14  C9   C8     0.00   0.0  0
 AA7  CONST_12  C15  C16  C17  C8     0.00   0.0  0
 AA7  CONST_13  C16  C17  C8   C9     0.00   0.0  0
 AA7  CONST_14  C16  C15  C14  C9     0.00   0.0  0
 AA7  CONST_15  C17  C8   C9   C10  180.00   0.0  0
 AA7  CONST_16  C15  C14  C9   C10  180.00   0.0  0
 AA7  CONST_17  C17  C8   C9   C14    0.00   0.0  0
 AA7  CONST_18  C17  C16  C15  C14    0.00   0.0  0
 AA7  CONST_19  C34  C35  C27  C26    0.00   0.0  0
 AA7  CONST_20  C34  C33  N32  C26    0.00   0.0  0
 AA7  CONST_21  C42  C33  N32  C26  180.00   0.0  0
 AA7  CONST_22  C33  N32  C26  C27    0.00   0.0  0
 AA7  CONST_23  C33  C34  C35  C27    0.00   0.0  0
 AA7  CONST_24  C39  C34  C35  C27  180.00   0.0  0
 AA7  CONST_25  C35  C27  C26  N32    0.00   0.0  0
 AA7  CONST_26  C35  C34  C33  N32    0.00   0.0  0
 AA7  CONST_27  C39  C34  C33  N32  180.00   0.0  0
 AA7  CONST_28  C41  C42  C33  N32  180.00   0.0  0
 AA7  CONST_29  C40  C39  C34  C33    0.00   0.0  0
 AA7  CONST_30  C40  C41  C42  C33    0.00   0.0  0
 AA7  CONST_31  C41  C42  C33  C34    0.00   0.0  0
 AA7  CONST_32  C41  C40  C39  C34    0.00   0.0  0
 AA7  CONST_33  C42  C33  C34  C35  180.00   0.0  0
 AA7  CONST_34  C40  C39  C34  C35  180.00   0.0  0
 AA7  CONST_35  C42  C33  C34  C39    0.00   0.0  0
 AA7  CONST_36  C42  C41  C40  C39    0.00   0.0  0
 AA7  CONST_37  N11  C10  C2   C1   180.00   0.0  0
 AA7  CONST_38  N11  C10  C2   C3     0.00   0.0  0
 AA7  CONST_39  N11  C10  C9   C8   180.00   0.0  0
 AA7  CONST_40  C14  C9   C10  N11    0.00   0.0  0
 AA7  CONST_41  N36  C35  C27  C26  180.00   0.0  0
 AA7  CONST_42  N36  C35  C27  C28    0.00   0.0  0
 AA7  CONST_43  N36  C35  C34  C33  180.00   0.0  0
 AA7  CONST_44  C39  C34  C35  N36    0.00   0.0  0
 AA7  CONST_45  H17  C17  C8   N7     0.00   0.0  0
 AA7  CONST_46  H14  C14  C9   C8   180.00   0.0  0
 AA7  CONST_47  H16  C16  C17  C8   180.00   0.0  0
 AA7  CONST_48  H15  C15  C14  C9   180.00   0.0  0
 AA7  CONST_49  H42  C42  C33  N32    0.00   0.0  0
 AA7  CONST_50  H39  C39  C34  C33  180.00   0.0  0
 AA7  CONST_51  H41  C41  C42  C33  180.00   0.0  0
 AA7  CONST_52  H40  C40  C39  C34  180.00   0.0  0
 AA7  Var_01    C4   C3   C2   C1   -17.02  30.0  1
 AA7  Var_02    C4   C5   C6   C1    50.84  30.0  1
 AA7  Var_03    C5   C6   C1   C2   -22.80  30.0  1
 AA7  Var_04    C5   C4   C3   C2    45.54  30.0  1
 AA7  Var_05    C6   C5   C4   C3   -62.93  30.0  1
 AA7  Var_06    C29  C28  C27  C26  -17.00  30.0  1
 AA7  Var_07    C29  C30  C31  C26   50.74  30.0  1
 AA7  Var_08    C30  C31  C26  C27  -22.90  30.0  1
 AA7  Var_09    C30  C29  C28  C27   45.32  30.0  1
 AA7  Var_10    C31  C30  C29  C28  -62.64  30.0  1
 AA7  Var_11    C24  C25  N11  C10  165.96  30.0  3
 AA7  Var_12    C35  N36  C19  C20  166.12  30.0  3
 AA7  Var_13    C23  C24  C25  N11  177.50  30.0  2
 AA7  Var_14    C22  C21  C20  C19  179.40  30.0  3
 AA7  Var_15    C23  C22  C21  C20  179.41  30.0  3
 AA7  Var_16    N36  C19  C20  C21  177.59  30.0  1
 AA7  Var_17    C24  C23  C22  C21  179.70  30.0  3
 AA7  Var_18    C25  C24  C23  C22  179.58  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
 AA7  plan-1  C1   0.020
 AA7  plan-1  C2   0.020
 AA7  plan-1  C3   0.020
 AA7  plan-1  C6   0.020
 AA7  plan-1  N7   0.020
 AA7  plan-1  C8   0.020
 AA7  plan-1  C9   0.020
 AA7  plan-1  C10  0.020
 AA7  plan-1  N11  0.020
 AA7  plan-1  C14  0.020
 AA7  plan-1  C15  0.020
 AA7  plan-1  C16  0.020
 AA7  plan-1  C17  0.020
 AA7  plan-1  H14  0.020
 AA7  plan-1  H15  0.020
 AA7  plan-1  H16  0.020
 AA7  plan-1  H17  0.020
 AA7  plan-2  C26  0.020
 AA7  plan-2  C27  0.020
 AA7  plan-2  C28  0.020
 AA7  plan-2  C31  0.020
 AA7  plan-2  N32  0.020
 AA7  plan-2  C33  0.020
 AA7  plan-2  C34  0.020
 AA7  plan-2  C35  0.020
 AA7  plan-2  N36  0.020
 AA7  plan-2  C39  0.020
 AA7  plan-2  C40  0.020
 AA7  plan-2  C41  0.020
 AA7  plan-2  C42  0.020
 AA7  plan-2  H39  0.020
 AA7  plan-2  H40  0.020
 AA7  plan-2  H41  0.020
 AA7  plan-2  H42  0.020
 AA7  plan-3  C10  0.020
 AA7  plan-3  N11  0.020
 AA7  plan-3  C25  0.020
 AA7  plan-3  H11  0.020
 AA7  plan-4  C19  0.020
 AA7  plan-4  C35  0.020
 AA7  plan-4  N36  0.020
 AA7  plan-4  H36  0.020

