# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 03:17:16 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
#
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
 DEQ  DEQ  1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium)  ligand  74  34  .  2021-08-08  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_DEQ
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
 DEQ  C1    C  CR16  0  -0.310    7.1359  -1.6636  -0.6155
 DEQ  C2    C  CR16  0  -0.243    7.9272  -2.7576  -0.3659
 DEQ  C3    C  CR16  0  -0.241    9.2078  -2.6115   0.1754
 DEQ  C4    C  CR16  0  -0.298    9.6726  -1.3559   0.4653
 DEQ  C5    C  CR66  0   0.367    7.6011  -0.3668  -0.3320
 DEQ  C6    C  CR66  0   0.015    8.8876  -0.2142   0.2243
 DEQ  C7    C  CR6   0   0.524    9.3573   1.1088   0.5321
 DEQ  C8    C  CR16  0  -0.476    8.4878   2.1729   0.2835
 DEQ  C9    C  CR6   0   0.397    7.2451   1.9781  -0.2681
 DEQ  N1    N  NR6   1  -0.583    6.8160   0.7415  -0.5923
 DEQ  C10   C  CR66  0   0.015   -8.7294   0.6954  -0.2510
 DEQ  C11   C  CR66  0   0.366   -7.4467   0.5867   0.3248
 DEQ  N2    N  NR6   1  -0.582   -6.9099  -0.6552   0.6111
 DEQ  C12   C  CR6   0   0.397   -7.5856  -1.7812   0.3046
 DEQ  C13   C  CR16  0  -0.474   -8.8308  -1.7234  -0.2724
 DEQ  C14   C  CR6   0   0.523   -9.4525  -0.5072  -0.5631
 DEQ  C15   C  CR16  0  -0.297   -9.2620   1.9714  -0.5076
 DEQ  C16   C  CR16  0  -0.241   -8.5552   3.1080  -0.2150
 DEQ  C17   C  CR16  0  -0.243   -7.2768   2.9943   0.3391
 DEQ  C18   C  CR16  0  -0.307   -6.7288   1.7636   0.6033
 DEQ  C19   C  CH2   0  -0.377   -5.5714  -0.7389   1.2105
 DEQ  C20   C  CH2   0  -0.442   -4.4562  -0.6420   0.1782
 DEQ  C21   C  CH2   0  -0.424   -3.0896  -0.5829   0.8485
 DEQ  C22   C  CH2   0  -0.415   -1.9450  -0.5285  -0.1553
 DEQ  C23   C  CH2   0  -0.414   -0.5808  -0.3876   0.5080
 DEQ  C24   C  CH2   0  -0.414    0.5674  -0.3150  -0.4905
 DEQ  C25   C  CH2   0  -0.415    1.9266  -0.1368   0.1744
 DEQ  C26   C  CH2   0  -0.424    3.0631   0.0144  -0.8282
 DEQ  C27   C  CH2   0  -0.439    4.4184   0.2134  -0.1609
 DEQ  C28   C  CH2   0  -0.376    5.4864   0.5572  -1.1889
 DEQ  C30   C  CH3   0  -0.763    6.3669   3.1587  -0.5210
 DEQ  C29   C  CH3   0  -0.764   -6.9864  -3.1137   0.6107
 DEQ  N4    N  NH2   0  -0.833   10.5591   1.3293   1.0379
 DEQ  N3    N  NH2   0  -0.833  -10.6573  -0.4844  -1.1085
 DEQ  H11   H  HCR6  0   0.295    6.1524  -1.8313  -1.0265
 DEQ  H21   H  HCR6  0   0.283    7.5445  -3.7435  -0.5914
 DEQ  H31   H  HCR6  0   0.279    9.8233  -3.4790   0.3667
 DEQ  H41   H  HCR6  0   0.265   10.6632  -1.2602   0.8884
 DEQ  H81   H  HCR6  0   0.300    8.7955   3.1812   0.5214
 DEQ  H131  H  HCR6  0   0.299   -9.3377  -2.6509  -0.4974
 DEQ  H151  H  HCR6  0   0.265  -10.2460   2.0772  -0.9432
 DEQ  H161  H  HCR6  0   0.279   -8.9803   4.0810  -0.4159
 DEQ  H171  H  HCR6  0   0.283   -6.7040   3.8837   0.5638
 DEQ  H181  H  HCR6  0   0.292   -5.7351   1.7270   1.0210
 DEQ  H191  H  HCH2  0   0.308   -5.5019  -1.6747   1.7568
 DEQ  H192  H  HCH2  0   0.290   -5.4841   0.0380   1.9677
 DEQ  H201  H  HCH2  0   0.245   -4.5936   0.2449  -0.4474
 DEQ  H202  H  HCH2  0   0.243   -4.5072  -1.5028  -0.4952
 DEQ  H211  H  HCH2  0   0.224   -2.9613  -1.4511   1.5034
 DEQ  H212  H  HCH2  0   0.223   -3.0438   0.2978   1.4982
 DEQ  H221  H  HCH2  0   0.213   -2.1017   0.3130  -0.8390
 DEQ  H222  H  HCH2  0   0.214   -1.9617  -1.4312  -0.7755
 DEQ  H231  H  HCH2  0   0.210   -0.4199  -1.2284   1.1916
 DEQ  H232  H  HCH2  0   0.210   -0.5742   0.5142   1.1304
 DEQ  H241  H  HCH2  0   0.209    0.3937   0.5178  -1.1809
 DEQ  H242  H  HCH2  0   0.211    0.5759  -1.2216  -1.1055
 DEQ  H251  H  HCH2  0   0.214    2.1241  -0.9893   0.8330
 DEQ  H252  H  HCH2  0   0.213    1.9003   0.7473   0.8208
 DEQ  H261  H  HCH2  0   0.221    2.8536   0.8687  -1.4809
 DEQ  H262  H  HCH2  0   0.226    3.1015  -0.8644  -1.4805
 DEQ  H271  H  HCH2  0   0.245    4.6984  -0.6881   0.3901
 DEQ  H272  H  HCH2  0   0.240    4.3540   1.0192   0.5767
 DEQ  H281  H  HCH2  0   0.305    5.2196   1.4708  -1.7118
 DEQ  H282  H  HCH2  0   0.292    5.5621  -0.2038  -1.9639
 DEQ  H301  H  HCH3  0   0.288    6.2091   3.3149  -1.5891
 DEQ  H302  H  HCH3  0   0.279    5.3893   3.0502  -0.0511
 DEQ  H303  H  HCH3  0   0.289    6.8326   4.0540  -0.1199
 DEQ  H291  H  HCH3  0   0.289   -6.9033  -3.2690   1.6874
 DEQ  H292  H  HCH3  0   0.289   -7.6184  -3.9002   0.2090
 DEQ  H293  H  HCH3  0   0.280   -5.9918  -3.2287   0.1810
 DEQ  HN41  H  HNH2  0   0.428   10.8647   2.2676   1.2365
 DEQ  HN42  H  HNH2  0   0.430   11.2183   0.5977   1.2384
 DEQ  HN31  H  HNH2  0   0.428  -11.1438  -1.3436  -1.3065
 DEQ  HN32  H  HNH2  0   0.430  -11.1490   0.3646  -1.3259

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
 DEQ  C1   C2    aromatic  1.373  0.020  1.373
 DEQ  C1   C5    aromatic  1.407  0.020  1.407
 DEQ  C1   H11   single    0.930  0.020  1.080
 DEQ  C2   C3    aromatic  1.398  0.020  1.398
 DEQ  C2   H21   single    0.930  0.020  1.080
 DEQ  C3   C4    aromatic  1.370  0.020  1.370
 DEQ  C3   H31   single    0.930  0.020  1.080
 DEQ  C4   C6    aromatic  1.406  0.020  1.406
 DEQ  C4   H41   single    0.930  0.020  1.080
 DEQ  C5   C6    aromatic  1.410  0.020  1.410
 DEQ  C5   N1    aromatic  1.383  0.020  1.383
 DEQ  C6   C7    aromatic  1.437  0.020  1.437
 DEQ  C7   C8    aromatic  1.396  0.020  1.396
 DEQ  C7   N4    single    1.322  0.020  1.322
 DEQ  C8   C9    aromatic  1.374  0.020  1.374
 DEQ  C8   H81   single    0.930  0.020  1.080
 DEQ  C9   N1    aromatic  1.348  0.020  1.348
 DEQ  C9   C30   single    1.493  0.020  1.493
 DEQ  N1   C28   single    1.469  0.020  1.469
 DEQ  C10  C11   aromatic  1.410  0.020  1.410
 DEQ  C10  C14   aromatic  1.438  0.020  1.438
 DEQ  C10  C15   aromatic  1.406  0.020  1.406
 DEQ  C11  N2    aromatic  1.383  0.020  1.383
 DEQ  C11  C18   aromatic  1.406  0.020  1.406
 DEQ  N2   C12   aromatic  1.348  0.020  1.348
 DEQ  N2   C19   single    1.469  0.020  1.469
 DEQ  C12  C13   aromatic  1.374  0.020  1.374
 DEQ  C12  C29   single    1.493  0.020  1.493
 DEQ  C13  C14   aromatic  1.396  0.020  1.396
 DEQ  C13  H131  single    0.930  0.020  1.080
 DEQ  C14  N3    single    1.323  0.020  1.323
 DEQ  C15  C16   aromatic  1.370  0.020  1.370
 DEQ  C15  H151  single    0.930  0.020  1.080
 DEQ  C16  C17   aromatic  1.398  0.020  1.398
 DEQ  C16  H161  single    0.930  0.020  1.080
 DEQ  C17  C18   aromatic  1.373  0.020  1.373
 DEQ  C17  H171  single    0.930  0.020  1.080
 DEQ  C18  H181  single    0.930  0.020  1.080
 DEQ  C19  C20   single    1.523  0.020  1.523
 DEQ  C19  H191  single    0.970  0.020  1.090
 DEQ  C19  H192  single    0.970  0.020  1.090
 DEQ  C20  C21   single    1.523  0.020  1.523
 DEQ  C20  H201  single    0.970  0.020  1.090
 DEQ  C20  H202  single    0.970  0.020  1.090
 DEQ  C21  C22   single    1.523  0.020  1.523
 DEQ  C21  H211  single    0.970  0.020  1.090
 DEQ  C21  H212  single    0.970  0.020  1.090
 DEQ  C22  C23   single    1.523  0.020  1.523
 DEQ  C22  H221  single    0.970  0.020  1.090
 DEQ  C22  H222  single    0.970  0.020  1.090
 DEQ  C23  C24   single    1.523  0.020  1.523
 DEQ  C23  H231  single    0.970  0.020  1.090
 DEQ  C23  H232  single    0.970  0.020  1.090
 DEQ  C24  C25   single    1.524  0.020  1.524
 DEQ  C24  H241  single    0.970  0.020  1.090
 DEQ  C24  H242  single    0.970  0.020  1.090
 DEQ  C25  C26   single    1.523  0.020  1.523
 DEQ  C25  H251  single    0.970  0.020  1.090
 DEQ  C25  H252  single    0.970  0.020  1.090
 DEQ  C26  C27   single    1.524  0.020  1.524
 DEQ  C26  H261  single    0.970  0.020  1.090
 DEQ  C26  H262  single    0.970  0.020  1.090
 DEQ  C27  C28   single    1.522  0.020  1.522
 DEQ  C27  H271  single    0.970  0.020  1.090
 DEQ  C27  H272  single    0.970  0.020  1.090
 DEQ  C28  H281  single    0.970  0.020  1.090
 DEQ  C28  H282  single    0.970  0.020  1.090
 DEQ  C30  H301  single    0.970  0.020  1.090
 DEQ  C30  H302  single    0.970  0.020  1.090
 DEQ  C30  H303  single    0.970  0.020  1.090
 DEQ  C29  H291  single    0.970  0.020  1.090
 DEQ  C29  H292  single    0.970  0.020  1.090
 DEQ  C29  H293  single    0.970  0.020  1.090
 DEQ  N4   HN41  single    0.860  0.020  1.020
 DEQ  N4   HN42  single    0.860  0.020  1.020
 DEQ  N3   HN31  single    0.860  0.020  1.020
 DEQ  N3   HN32  single    0.860  0.020  1.020

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
 DEQ  H11   C1   C5    121.44  3.000
 DEQ  H11   C1   C2    118.08  3.000
 DEQ  C5    C1   C2    120.48  3.000
 DEQ  H21   C2   C3    120.01  3.000
 DEQ  H21   C2   C1    118.98  3.000
 DEQ  C3    C2   C1    121.00  3.000
 DEQ  H31   C3   C4    120.33  3.000
 DEQ  H31   C3   C2    120.42  3.000
 DEQ  C4    C3   C2    119.25  3.000
 DEQ  H41   C4   C6    120.43  3.000
 DEQ  H41   C4   C3    118.34  3.000
 DEQ  C6    C4   C3    121.23  3.000
 DEQ  N1    C5   C6    120.37  3.000
 DEQ  N1    C5   C1    120.87  3.000
 DEQ  C6    C5   C1    118.76  3.000
 DEQ  C7    C6   C5    118.84  3.000
 DEQ  C7    C6   C4    121.88  3.000
 DEQ  C5    C6   C4    119.28  3.000
 DEQ  N4    C7   C8    120.46  3.000
 DEQ  N4    C7   C6    122.17  3.000
 DEQ  C8    C7   C6    117.38  3.000
 DEQ  H81   C8   C9    118.58  3.000
 DEQ  H81   C8   C7    119.64  3.000
 DEQ  C9    C8   C7    121.78  3.000
 DEQ  C30   C9   N1    119.82  3.000
 DEQ  C30   C9   C8    119.21  3.000
 DEQ  N1    C9   C8    120.97  3.000
 DEQ  C28   N1   C9    120.05  3.000
 DEQ  C28   N1   C5    119.33  3.000
 DEQ  C9    N1   C5    120.60  3.000
 DEQ  C15   C10  C14   121.93  3.000
 DEQ  C15   C10  C11   119.27  3.000
 DEQ  C14   C10  C11   118.80  3.000
 DEQ  C18   C11  N2    120.82  3.000
 DEQ  C18   C11  C10   118.73  3.000
 DEQ  N2    C11  C10   120.45  3.000
 DEQ  C19   N2   C12   120.12  3.000
 DEQ  C19   N2   C11   119.30  3.000
 DEQ  C12   N2   C11   120.55  3.000
 DEQ  C29   C12  C13   119.18  3.000
 DEQ  C29   C12  N2    119.84  3.000
 DEQ  C13   C12  N2    120.97  3.000
 DEQ  H131  C13  C14   119.69  3.000
 DEQ  H131  C13  C12   118.46  3.000
 DEQ  C14   C13  C12   121.85  3.000
 DEQ  N3    C14  C13   120.42  3.000
 DEQ  N3    C14  C10   122.23  3.000
 DEQ  C13   C14  C10   117.35  3.000
 DEQ  H151  C15  C16   118.31  3.000
 DEQ  H151  C15  C10   120.47  3.000
 DEQ  C16   C15  C10   121.22  3.000
 DEQ  H161  C16  C17   120.44  3.000
 DEQ  H161  C16  C15   120.29  3.000
 DEQ  C17   C16  C15   119.27  3.000
 DEQ  H171  C17  C18   119.07  3.000
 DEQ  H171  C17  C16   119.99  3.000
 DEQ  C18   C17  C16   120.95  3.000
 DEQ  H181  C18  C17   118.21  3.000
 DEQ  H181  C18  C11   121.24  3.000
 DEQ  C17   C18  C11   120.55  3.000
 DEQ  H192  C19  H191  105.07  3.000
 DEQ  H192  C19  C20   111.56  3.000
 DEQ  H191  C19  C20   110.43  3.000
 DEQ  H192  C19  N2    108.44  3.000
 DEQ  H191  C19  N2    108.23  3.000
 DEQ  C20   C19  N2    112.77  3.000
 DEQ  H202  C20  H201  106.26  3.000
 DEQ  H202  C20  C21   110.07  3.000
 DEQ  H201  C20  C21   109.44  3.000
 DEQ  H202  C20  C19   109.45  3.000
 DEQ  H201  C20  C19   110.33  3.000
 DEQ  C21   C20  C19   111.18  3.000
 DEQ  H212  C21  H211  106.13  3.000
 DEQ  H212  C21  C22   109.31  3.000
 DEQ  H211  C21  C22   109.53  3.000
 DEQ  H212  C21  C20   109.25  3.000
 DEQ  H211  C21  C20   109.73  3.000
 DEQ  C22   C21  C20   112.68  3.000
 DEQ  H222  C22  H221  106.11  3.000
 DEQ  H222  C22  C23   109.66  3.000
 DEQ  H221  C22  C23   109.20  3.000
 DEQ  H222  C22  C21   109.40  3.000
 DEQ  H221  C22  C21   109.34  3.000
 DEQ  C23   C22  C21   112.91  3.000
 DEQ  H232  C23  H231  106.04  3.000
 DEQ  H232  C23  C24   109.18  3.000
 DEQ  H231  C23  C24   109.56  3.000
 DEQ  H232  C23  C22   109.20  3.000
 DEQ  H231  C23  C22   109.41  3.000
 DEQ  C24   C23  C22   113.20  3.000
 DEQ  H242  C24  H241  106.05  3.000
 DEQ  H242  C24  C25   109.56  3.000
 DEQ  H241  C24  C25   109.12  3.000
 DEQ  H242  C24  C23   109.53  3.000
 DEQ  H241  C24  C23   109.26  3.000
 DEQ  C25   C24  C23   113.08  3.000
 DEQ  H252  C25  H251  106.12  3.000
 DEQ  H252  C25  C26   109.04  3.000
 DEQ  H251  C25  C26   109.79  3.000
 DEQ  H252  C25  C24   109.30  3.000
 DEQ  H251  C25  C24   109.41  3.000
 DEQ  C26   C25  C24   112.96  3.000
 DEQ  H262  C26  H261  106.12  3.000
 DEQ  H262  C26  C27   109.54  3.000
 DEQ  H261  C26  C27   109.23  3.000
 DEQ  H262  C26  C25   109.79  3.000
 DEQ  H261  C26  C25   109.08  3.000
 DEQ  C27   C26  C25   112.85  3.000
 DEQ  H272  C27  H271  106.42  3.000
 DEQ  H272  C27  C28   109.29  3.000
 DEQ  H271  C27  C28   110.31  3.000
 DEQ  H272  C27  C26   109.81  3.000
 DEQ  H271  C27  C26   109.93  3.000
 DEQ  C28   C27  C26   110.97  3.000
 DEQ  H282  C28  H281  105.21  3.000
 DEQ  H282  C28  C27   111.82  3.000
 DEQ  H281  C28  C27   110.06  3.000
 DEQ  H282  C28  N1    108.30  3.000
 DEQ  H281  C28  N1    108.20  3.000
 DEQ  C27   C28  N1    112.90  3.000
 DEQ  H303  C30  H302  107.90  3.000
 DEQ  H303  C30  H301  107.79  3.000
 DEQ  H302  C30  H301  107.86  3.000
 DEQ  H303  C30  C9    109.70  3.000
 DEQ  H302  C30  C9    112.07  3.000
 DEQ  H301  C30  C9    111.36  3.000
 DEQ  H293  C29  H292  107.99  3.000
 DEQ  H293  C29  H291  107.74  3.000
 DEQ  H292  C29  H291  107.84  3.000
 DEQ  H293  C29  C12   112.32  3.000
 DEQ  H292  C29  C12   109.69  3.000
 DEQ  H291  C29  C12   111.10  3.000
 DEQ  HN42  N4   HN41  116.11  3.000
 DEQ  HN42  N4   C7    123.44  3.000
 DEQ  HN41  N4   C7    120.45  3.000
 DEQ  HN32  N3   HN31  116.23  3.000
 DEQ  HN32  N3   C14   123.33  3.000
 DEQ  HN31  N3   C14   120.43  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
 DEQ  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 DEQ  CONST_02  C4    C6   C5   C1      0.00   0.0  0
 DEQ  CONST_03  C7    C6   C5   C1    180.00   0.0  0
 DEQ  CONST_04  C9    N1   C5   C1    180.00   0.0  0
 DEQ  CONST_05  C6    C5   C1   C2      0.00   0.0  0
 DEQ  CONST_06  N1    C5   C1   C2    180.00   0.0  0
 DEQ  CONST_07  C6    C4   C3   C2      0.00   0.0  0
 DEQ  CONST_08  C5    C1   C2   C3      0.00   0.0  0
 DEQ  CONST_09  C5    C6   C4   C3      0.00   0.0  0
 DEQ  CONST_10  C7    C6   C4   C3    180.00   0.0  0
 DEQ  CONST_11  N1    C5   C6   C4    180.00   0.0  0
 DEQ  CONST_12  C8    C7   C6   C4    180.00   0.0  0
 DEQ  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 DEQ  CONST_14  C8    C9   N1   C5      0.00   0.0  0
 DEQ  CONST_15  C9    N1   C5   C6      0.00   0.0  0
 DEQ  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 DEQ  CONST_17  N1    C5   C6   C7      0.00   0.0  0
 DEQ  CONST_18  N1    C9   C8   C7      0.00   0.0  0
 DEQ  CONST_19  C12   N2   C11  C10     0.00   0.0  0
 DEQ  CONST_20  C17   C18  C11  C10     0.00   0.0  0
 DEQ  CONST_21  C12   C13  C14  C10     0.00   0.0  0
 DEQ  CONST_22  C17   C16  C15  C10     0.00   0.0  0
 DEQ  CONST_23  C13   C14  C10  C11     0.00   0.0  0
 DEQ  CONST_24  C16   C15  C10  C11     0.00   0.0  0
 DEQ  CONST_25  C13   C12  N2   C11     0.00   0.0  0
 DEQ  CONST_26  C16   C17  C18  C11     0.00   0.0  0
 DEQ  CONST_27  C14   C10  C11  N2      0.00   0.0  0
 DEQ  CONST_28  C15   C10  C11  N2    180.00   0.0  0
 DEQ  CONST_29  C17   C18  C11  N2    180.00   0.0  0
 DEQ  CONST_30  C14   C13  C12  N2      0.00   0.0  0
 DEQ  CONST_31  C18   C11  N2   C12   180.00   0.0  0
 DEQ  CONST_32  C15   C10  C14  C13   180.00   0.0  0
 DEQ  CONST_33  C18   C11  C10  C14   180.00   0.0  0
 DEQ  CONST_34  C16   C15  C10  C14   180.00   0.0  0
 DEQ  CONST_35  C18   C11  C10  C15     0.00   0.0  0
 DEQ  CONST_36  C18   C17  C16  C15     0.00   0.0  0
 DEQ  CONST_37  C28   N1   C5   C1      0.00   0.0  0
 DEQ  CONST_38  N4    C7   C6   C4      0.00   0.0  0
 DEQ  CONST_39  N4    C7   C6   C5    180.00   0.0  0
 DEQ  CONST_40  C30   C9   N1   C5    180.00   0.0  0
 DEQ  CONST_41  C28   N1   C5   C6    180.00   0.0  0
 DEQ  CONST_42  C30   C9   C8   C7    180.00   0.0  0
 DEQ  CONST_43  C28   N1   C9   C8    180.00   0.0  0
 DEQ  CONST_44  N4    C7   C8   C9    180.00   0.0  0
 DEQ  CONST_45  C19   N2   C11  C10   180.00   0.0  0
 DEQ  CONST_46  N3    C14  C10  C11   180.00   0.0  0
 DEQ  CONST_47  C29   C12  N2   C11   180.00   0.0  0
 DEQ  CONST_48  N3    C14  C13  C12   180.00   0.0  0
 DEQ  CONST_49  C19   N2   C12  C13   180.00   0.0  0
 DEQ  CONST_50  C29   C12  C13  C14   180.00   0.0  0
 DEQ  CONST_51  N3    C14  C10  C15     0.00   0.0  0
 DEQ  CONST_52  C19   N2   C11  C18     0.00   0.0  0
 DEQ  CONST_53  H31   C3   C2   C1    180.00   0.0  0
 DEQ  CONST_54  H41   C4   C3   C2    180.00   0.0  0
 DEQ  CONST_55  H11   C1   C2   C3    180.00   0.0  0
 DEQ  CONST_56  H21   C2   C3   C4    180.00   0.0  0
 DEQ  CONST_57  H81   C8   C7   C6    180.00   0.0  0
 DEQ  CONST_58  H181  C18  C11  C10   180.00   0.0  0
 DEQ  CONST_59  H131  C13  C14  C10   180.00   0.0  0
 DEQ  CONST_60  H161  C16  C15  C10   180.00   0.0  0
 DEQ  CONST_61  H151  C15  C10  C11   180.00   0.0  0
 DEQ  CONST_62  H171  C17  C18  C11   180.00   0.0  0
 DEQ  CONST_63  HN41  N4   C7   C6    180.00   0.0  0
 DEQ  CONST_64  HN42  N4   C7   C6      0.00   0.0  0
 DEQ  CONST_65  HN31  N3   C14  C10   180.00   0.0  0
 DEQ  CONST_66  HN32  N3   C14  C10     0.00   0.0  0
 DEQ  Var_01    C27   C28  N1   C5     82.82  30.0  2
 DEQ  Var_02    C20   C19  N2   C11   -82.67  30.0  2
 DEQ  Var_03    H301  C30  C9   C8    113.64  30.0  2
 DEQ  Var_04    H291  C29  C12  N2     66.50  30.0  2
 DEQ  Var_05    C26   C27  C28  N1   -179.26  30.0  1
 DEQ  Var_06    C21   C20  C19  N2    173.94  30.0  3
 DEQ  Var_07    C22   C21  C20  C19   178.24  30.0  3
 DEQ  Var_08    C23   C22  C21  C20   176.66  30.0  3
 DEQ  Var_09    C24   C23  C22  C21  -179.28  30.0  3
 DEQ  Var_10    C25   C24  C23  C22   178.47  30.0  3
 DEQ  Var_11    C26   C25  C24  C23  -176.75  30.0  3
 DEQ  Var_12    C27   C26  C25  C24   179.14  30.0  3
 DEQ  Var_13    C28   C27  C26  C25  -171.88  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
 DEQ  plan-1  C1    0.020
 DEQ  plan-1  C2    0.020
 DEQ  plan-1  C3    0.020
 DEQ  plan-1  C4    0.020
 DEQ  plan-1  C5    0.020
 DEQ  plan-1  C6    0.020
 DEQ  plan-1  C7    0.020
 DEQ  plan-1  C8    0.020
 DEQ  plan-1  C9    0.020
 DEQ  plan-1  N1    0.020
 DEQ  plan-1  C28   0.020
 DEQ  plan-1  C30   0.020
 DEQ  plan-1  N4    0.020
 DEQ  plan-1  H11   0.020
 DEQ  plan-1  H21   0.020
 DEQ  plan-1  H31   0.020
 DEQ  plan-1  H41   0.020
 DEQ  plan-1  H81   0.020
 DEQ  plan-2  C10   0.020
 DEQ  plan-2  C11   0.020
 DEQ  plan-2  N2    0.020
 DEQ  plan-2  C12   0.020
 DEQ  plan-2  C13   0.020
 DEQ  plan-2  C14   0.020
 DEQ  plan-2  C15   0.020
 DEQ  plan-2  C16   0.020
 DEQ  plan-2  C17   0.020
 DEQ  plan-2  C18   0.020
 DEQ  plan-2  C19   0.020
 DEQ  plan-2  C29   0.020
 DEQ  plan-2  N3    0.020
 DEQ  plan-2  H131  0.020
 DEQ  plan-2  H151  0.020
 DEQ  plan-2  H161  0.020
 DEQ  plan-2  H171  0.020
 DEQ  plan-2  H181  0.020
 DEQ  plan-3  C7    0.020
 DEQ  plan-3  N4    0.020
 DEQ  plan-3  HN41  0.020
 DEQ  plan-3  HN42  0.020
 DEQ  plan-4  C14   0.020
 DEQ  plan-4  N3    0.020
 DEQ  plan-4  HN31  0.020
 DEQ  plan-4  HN32  0.020

