# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 21:37:52 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: 2,2'-[hexane-1,6-diylbis(ammonioethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
#
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
 FLD  FLD  2,2'-[hexane-1,6-diylbis(ammonioethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)  ligand  98  50  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLD
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
 FLD  C1    C  CR16  0   0.006    8.5106  -1.0377  -0.4854
 FLD  N2    N  NR6   1  -0.430    8.0170  -2.2638  -0.6007
 FLD  C3    C  CR16  0   0.046    8.6650  -3.3461  -0.0966
 FLD  C4    C  CR16  0  -0.402    9.8547  -3.1887   0.5416
 FLD  C5    C  CR16  0  -0.332   11.6654  -1.7258   1.3496
 FLD  C6    C  CR16  0  -0.261   12.2058  -0.4801   1.4859
 FLD  N7    N  NR15  0  -0.771   11.8730   1.9278   0.9929
 FLD  C8    C  CR16  0  -0.282   10.8650   4.0530   0.1602
 FLD  C9    C  CR16  0  -0.401    9.7765   4.5762  -0.5108
 FLD  C10   C  CR6   0   0.419    8.7421   3.7425  -0.9738
 FLD  O10   O  O2    0  -0.477    7.6578   4.2004  -1.6350
 FLD  C11   C  CR16  0  -0.541    8.7945   2.3726  -0.7659
 FLD  C12   C  CR66  0   0.229   10.4248  -1.9121   0.6921
 FLD  C13   C  CR56  0   0.338   11.5088   0.6243   0.9596
 FLD  C14   C  CR56  0   0.325   10.9144   2.6813   0.3656
 FLD  C15   C  CR56  0   0.077    9.8878   1.8268  -0.0912
 FLD  C16   C  CR56  0   0.129   10.2797   0.5007   0.2969
 FLD  C17   C  CR66  0  -0.062    9.7217  -0.7935   0.1571
 FLD  C18   C  CH3   0  -0.438    7.5296   5.5901  -1.8571
 FLD  C19   C  CH2   0  -0.387    6.7196  -2.4563  -1.2518
 FLD  C20   C  CH2   0  -0.286    5.6182  -2.4586  -0.2018
 FLD  N21   N  NT2   1  -0.674    4.2961  -2.5788  -0.8581
 FLD  C22   C  CH2   0  -0.286    3.1549  -2.5815   0.1045
 FLD  C23   C  CH2   0  -0.467    1.8301  -2.6456  -0.6277
 FLD  C24   C  CH2   0  -0.427    0.6667  -2.6446   0.3571
 FLD  C1X   C  CR16  0   0.006   -8.5286  -1.0372   0.4893
 FLD  N2X   N  NR6   1  -0.430   -8.0326  -2.2613   0.6150
 FLD  C3X   C  CR16  0   0.046   -8.6808  -3.3497   0.1245
 FLD  C4X   C  CR16  0  -0.402   -9.8738  -3.2007  -0.5097
 FLD  C5X   C  CR16  0  -0.332  -11.6909  -1.7493  -1.3235
 FLD  C6X   C  CR16  0  -0.261  -12.2342  -0.5060  -1.4701
 FLD  N7X   N  NR15  0  -0.771  -11.9025   1.9074  -1.0049
 FLD  C8X   C  CR16  0  -0.282  -10.8931   4.0432  -0.2020
 FLD  C9X   C  CR16  0  -0.401   -9.8021   4.5755   0.4577
 FLD  CAX   C  CR6   0   0.419   -8.7646   3.7485   0.9257
 FLD  OAX   O  O2    0  -0.477   -7.6767   4.2156   1.5742
 FLD  CBX   C  CR16  0  -0.541   -8.8163   2.3761   0.7340
 FLD  CCX   C  CR66  0   0.229  -10.4468  -1.9267  -0.6702
 FLD  CDX   C  CR56  0   0.338  -11.5362   0.6050  -0.9592
 FLD  CEX   C  CR56  0   0.325  -10.9415   2.6692  -0.3917
 FLD  CFX   C  CR56  0   0.077   -9.9115   1.8213   0.0698
 FLD  CGX   C  CR56  0   0.129  -10.3036   0.4904  -0.3013
 FLD  CHX   C  CR66  0  -0.062   -9.7430  -0.8014  -0.1503
 FLD  CIX   C  CH3   0  -0.438   -7.5625   5.6054   1.8035
 FLD  CJX   C  CH2   0  -0.387   -6.7329  -2.4453   1.2637
 FLD  CKX   C  CH2   0  -0.286   -5.6337  -2.4522   0.2113
 FLD  NLX   N  NT2   1  -0.674   -4.3108  -2.5721   0.8661
 FLD  CMX   C  CH2   0  -0.286   -3.1702  -2.5753  -0.0972
 FLD  CNX   C  CH2   0  -0.467   -1.8454  -2.6444   0.6343
 FLD  COX   C  CH2   0  -0.427   -0.6820  -2.6434  -0.3504
 FLD  H1    H  HCR6  0   0.333    7.9228  -0.2494  -0.9282
 FLD  H3    H  HCR6  0   0.347    8.1946  -4.3059  -0.2427
 FLD  H4    H  HCR6  0   0.309   10.3585  -4.0628   0.9289
 FLD  H5    H  HCR6  0   0.285   12.1823  -2.5895   1.7453
 FLD  H6    H  HCR6  0   0.295   13.1529  -0.3404   1.9904
 FLD  HN7   H  HNR5  0   0.422   12.7164   2.2862   1.4111
 FLD  H8    H  HCR6  0   0.277   11.6551   4.7029   0.5120
 FLD  H9    H  HCR6  0   0.288    9.7380   5.6445  -0.6725
 FLD  H11   H  HCR6  0   0.257    7.9797   1.7660  -1.1379
 FLD  H181  H  HCH3  0   0.228    8.3382   5.9833  -2.4792
 FLD  H182  H  HCH3  0   0.260    6.5876   5.7317  -2.3814
 FLD  H183  H  HCH3  0   0.229    7.4979   6.1548  -0.9214
 FLD  H191  H  HCH2  0   0.328    6.5777  -1.6510  -1.9699
 FLD  H192  H  HCH2  0   0.332    6.7502  -3.3952  -1.8019
 FLD  H201  H  HCH2  0   0.322    5.7197  -3.2959   0.4861
 FLD  H202  H  HCH2  0   0.323    5.6140  -1.5301   0.3666
 FLD  HN21  H  HNT2  0   0.473    4.1690  -1.8084  -1.5182
 FLD  HN22  H  HNT2  0   0.474    4.2595  -3.4329  -1.4187
 FLD  H221  H  HCH2  0   0.300    3.2986  -3.4396   0.7591
 FLD  H222  H  HCH2  0   0.298    3.2423  -1.6716   0.6964
 FLD  H231  H  HCH2  0   0.252    1.7407  -1.7885  -1.3013
 FLD  H232  H  HCH2  0   0.254    1.7895  -3.5466  -1.2462
 FLD  H241  H  HCH2  0   0.235    0.7397  -3.5188   1.0109
 FLD  H242  H  HCH2  0   0.234    0.7373  -1.7652   1.0046
 FLD  H3X   H  HCR6  0   0.347   -8.2081  -4.3072   0.2783
 FLD  H4X   H  HCR6  0   0.309  -10.3780  -4.0796  -0.8856
 FLD  H5X   H  HCR6  0   0.285  -12.2082  -2.6180  -1.7076
 FLD  H6X   H  HCR6  0   0.295  -13.1841  -0.3732  -1.9710
 FLD  HN7X  H  HNR5  0   0.422  -12.7459   2.2607  -1.4273
 FLD  H8X   H  HCR6  0   0.277  -11.6858   4.6879  -0.5575
 FLD  H9X   H  HCR6  0   0.288   -9.7646   5.6457   0.6065
 FLD  H11X  H  HCR6  0   0.257   -7.9992   1.7750   1.1096
 FLD  HX81  H  HCH3  0   0.228   -7.5391   6.1757   0.8709
 FLD  HX82  H  HCH3  0   0.228   -8.3741   5.9864   2.4294
 FLD  HX83  H  HCH3  0   0.260   -6.6208   5.7542   2.3261
 FLD  HX91  H  HCH2  0   0.332   -6.7595  -3.3800   1.8210
 FLD  HX92  H  HCH2  0   0.328   -6.5911  -1.6343   1.9754
 FLD  HX01  H  HCH2  0   0.323   -5.6294  -1.5255  -0.3600
 FLD  HX02  H  HCH2  0   0.322   -5.7370  -3.2916  -0.4739
 FLD  HN1X  H  HNT2  0   0.474   -4.2738  -3.4260   1.4274
 FLD  HN2X  H  HNT2  0   0.473   -4.1828  -1.8014   1.5257
 FLD  HX21  H  HCH2  0   0.298   -3.2556  -1.6635  -0.6866
 FLD  HX22  H  HCH2  0   0.300   -3.3164  -3.4313  -0.7540
 FLD  HX31  H  HCH2  0   0.254   -1.8065  -3.5472   1.2504
 FLD  HX32  H  HCH2  0   0.252   -1.7541  -1.7893   1.3103
 FLD  HX41  H  HCH2  0   0.234   -0.7518  -1.7634  -0.9972
 FLD  HX42  H  HCH2  0   0.235   -0.7561  -3.5169  -1.0051
 FLD  H1X   H  HCR6  0   0.333   -7.9396  -0.2435   0.9207

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
 FLD  C1   N2    aromatic  1.327  0.020  1.327
 FLD  C1   C17   aromatic  1.393  0.020  1.393
 FLD  C1   H1    single    0.930  0.020  1.080
 FLD  N2   C3    aromatic  1.358  0.020  1.358
 FLD  N2   C19   single    1.464  0.020  1.464
 FLD  C3   C4    aromatic  1.359  0.020  1.359
 FLD  C3   H3    single    0.930  0.020  1.080
 FLD  C4   C12   aromatic  1.406  0.020  1.406
 FLD  C4   H4    single    0.930  0.020  1.080
 FLD  C5   C6    aromatic  1.365  0.020  1.365
 FLD  C5   C12   aromatic  1.416  0.020  1.416
 FLD  C5   H5    single    0.930  0.020  1.080
 FLD  C6   C13   aromatic  1.408  0.020  1.408
 FLD  C6   H6    single    0.930  0.020  1.080
 FLD  N7   C13   aromatic  1.354  0.020  1.354
 FLD  N7   C14   aromatic  1.371  0.020  1.371
 FLD  N7   HN7   single    0.860  0.020  1.020
 FLD  C8   C9    aromatic  1.382  0.020  1.382
 FLD  C8   C14   aromatic  1.388  0.020  1.388
 FLD  C8   H8    single    0.930  0.020  1.080
 FLD  C9   C10   aromatic  1.407  0.020  1.407
 FLD  C9   H9    single    0.930  0.020  1.080
 FLD  C10  O10   single    1.350  0.020  1.350
 FLD  C10  C11   aromatic  1.387  0.020  1.387
 FLD  O10  C18   single    1.413  0.020  1.413
 FLD  C11  C15   aromatic  1.396  0.020  1.396
 FLD  C11  H11   single    0.930  0.020  1.080
 FLD  C12  C17   aromatic  1.425  0.020  1.425
 FLD  C13  C16   aromatic  1.402  0.020  1.402
 FLD  C14  C15   aromatic  1.412  0.020  1.412
 FLD  C15  C16   aromatic  1.436  0.020  1.436
 FLD  C16  C17   aromatic  1.416  0.020  1.416
 FLD  C18  H181  single    0.970  0.020  1.090
 FLD  C18  H182  single    0.970  0.020  1.090
 FLD  C18  H183  single    0.970  0.020  1.090
 FLD  C19  C20   single    1.522  0.020  1.522
 FLD  C19  H191  single    0.970  0.020  1.090
 FLD  C19  H192  single    0.970  0.020  1.090
 FLD  C20  N21   single    1.481  0.020  1.481
 FLD  C20  H201  single    0.970  0.020  1.090
 FLD  C20  H202  single    0.970  0.020  1.090
 FLD  N21  C22   single    1.493  0.020  1.493
 FLD  N21  HN21  single    0.890  0.020  1.040
 FLD  N21  HN22  single    0.890  0.020  1.040
 FLD  C22  C23   single    1.515  0.020  1.515
 FLD  C22  H221  single    0.970  0.020  1.090
 FLD  C22  H222  single    0.970  0.020  1.090
 FLD  C23  C24   single    1.524  0.020  1.524
 FLD  C23  H231  single    0.970  0.020  1.090
 FLD  C23  H232  single    0.970  0.020  1.090
 FLD  C24  COX   single    1.523  0.020  1.523
 FLD  C24  H241  single    0.970  0.020  1.090
 FLD  C24  H242  single    0.970  0.020  1.090
 FLD  C1X  N2X   aromatic  1.327  0.020  1.327
 FLD  C1X  CHX   aromatic  1.393  0.020  1.393
 FLD  C1X  H1X   single    0.930  0.020  1.080
 FLD  N2X  C3X   aromatic  1.358  0.020  1.358
 FLD  N2X  CJX   single    1.464  0.020  1.464
 FLD  C3X  C4X   aromatic  1.359  0.020  1.359
 FLD  C3X  H3X   single    0.930  0.020  1.080
 FLD  C4X  CCX   aromatic  1.406  0.020  1.406
 FLD  C4X  H4X   single    0.930  0.020  1.080
 FLD  C5X  C6X   aromatic  1.365  0.020  1.365
 FLD  C5X  CCX   aromatic  1.416  0.020  1.416
 FLD  C5X  H5X   single    0.930  0.020  1.080
 FLD  C6X  CDX   aromatic  1.408  0.020  1.408
 FLD  C6X  H6X   single    0.930  0.020  1.080
 FLD  N7X  CDX   aromatic  1.354  0.020  1.354
 FLD  N7X  CEX   aromatic  1.371  0.020  1.371
 FLD  N7X  HN7X  single    0.860  0.020  1.020
 FLD  C8X  C9X   aromatic  1.382  0.020  1.382
 FLD  C8X  CEX   aromatic  1.388  0.020  1.388
 FLD  C8X  H8X   single    0.930  0.020  1.080
 FLD  C9X  CAX   aromatic  1.407  0.020  1.407
 FLD  C9X  H9X   single    0.930  0.020  1.080
 FLD  CAX  OAX   single    1.350  0.020  1.350
 FLD  CAX  CBX   aromatic  1.387  0.020  1.387
 FLD  OAX  CIX   single    1.413  0.020  1.413
 FLD  CBX  CFX   aromatic  1.396  0.020  1.396
 FLD  CBX  H11X  single    0.930  0.020  1.080
 FLD  CCX  CHX   aromatic  1.425  0.020  1.425
 FLD  CDX  CGX   aromatic  1.402  0.020  1.402
 FLD  CEX  CFX   aromatic  1.412  0.020  1.412
 FLD  CFX  CGX   aromatic  1.436  0.020  1.436
 FLD  CGX  CHX   aromatic  1.416  0.020  1.416
 FLD  CIX  HX81  single    0.970  0.020  1.090
 FLD  CIX  HX82  single    0.970  0.020  1.090
 FLD  CIX  HX83  single    0.970  0.020  1.090
 FLD  CJX  CKX   single    1.522  0.020  1.522
 FLD  CJX  HX91  single    0.970  0.020  1.090
 FLD  CJX  HX92  single    0.970  0.020  1.090
 FLD  CKX  NLX   single    1.481  0.020  1.481
 FLD  CKX  HX01  single    0.970  0.020  1.090
 FLD  CKX  HX02  single    0.970  0.020  1.090
 FLD  NLX  CMX   single    1.493  0.020  1.493
 FLD  NLX  HN1X  single    0.890  0.020  1.040
 FLD  NLX  HN2X  single    0.890  0.020  1.040
 FLD  CMX  CNX   single    1.515  0.020  1.515
 FLD  CMX  HX21  single    0.970  0.020  1.090
 FLD  CMX  HX22  single    0.970  0.020  1.090
 FLD  CNX  COX   single    1.524  0.020  1.524
 FLD  CNX  HX31  single    0.970  0.020  1.090
 FLD  CNX  HX32  single    0.970  0.020  1.090
 FLD  COX  HX41  single    0.970  0.020  1.090
 FLD  COX  HX42  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
 FLD  H1    C1   C17   122.36  3.000
 FLD  H1    C1   N2    115.91  3.000
 FLD  C17   C1   N2    121.72  3.000
 FLD  C19   N2   C3    118.88  3.000
 FLD  C19   N2   C1    119.33  3.000
 FLD  C3    N2   C1    121.77  3.000
 FLD  H3    C3   C4    123.25  3.000
 FLD  H3    C3   N2    116.78  3.000
 FLD  C4    C3   N2    119.97  3.000
 FLD  H4    C4   C12   120.46  3.000
 FLD  H4    C4   C3    118.86  3.000
 FLD  C12   C4   C3    120.68  3.000
 FLD  H5    C5   C12   118.91  3.000
 FLD  H5    C5   C6    120.21  3.000
 FLD  C12   C5   C6    120.88  3.000
 FLD  H6    C6   C13   120.42  3.000
 FLD  H6    C6   C5    120.73  3.000
 FLD  C13   C6   C5    118.85  3.000
 FLD  HN7   N7   C14   125.43  3.000
 FLD  HN7   N7   C13   125.31  3.000
 FLD  C14   N7   C13   109.26  3.000
 FLD  H8    C8   C14   121.31  3.000
 FLD  H8    C8   C9    120.39  3.000
 FLD  C14   C8   C9    118.31  3.000
 FLD  H9    C9   C10   120.68  3.000
 FLD  H9    C9   C8    118.35  3.000
 FLD  C10   C9   C8    120.98  3.000
 FLD  C11   C10  O10   116.03  3.000
 FLD  C11   C10  C9    120.55  3.000
 FLD  O10   C10  C9    123.42  3.000
 FLD  C18   O10  C10   118.91  3.000
 FLD  H11   C11  C15   122.47  3.000
 FLD  H11   C11  C10   118.29  3.000
 FLD  C15   C11  C10   119.23  3.000
 FLD  C17   C12  C5    120.20  3.000
 FLD  C17   C12  C4    118.18  3.000
 FLD  C5    C12  C4    121.62  3.000
 FLD  C16   C13  N7    109.41  3.000
 FLD  C16   C13  C6    122.79  3.000
 FLD  N7    C13  C6    127.79  3.000
 FLD  C15   C14  C8    121.63  3.000
 FLD  C15   C14  N7    108.89  3.000
 FLD  C8    C14  N7    129.48  3.000
 FLD  C16   C15  C14   105.84  3.000
 FLD  C16   C15  C11   134.86  3.000
 FLD  C14   C15  C11   119.30  3.000
 FLD  C17   C16  C15   135.20  3.000
 FLD  C17   C16  C13   118.21  3.000
 FLD  C15   C16  C13   106.60  3.000
 FLD  C16   C17  C12   119.06  3.000
 FLD  C16   C17  C1    123.26  3.000
 FLD  C12   C17  C1    117.68  3.000
 FLD  H183  C18  H182  108.68  3.000
 FLD  H183  C18  H181  108.82  3.000
 FLD  H182  C18  H181  108.63  3.000
 FLD  H183  C18  O10   112.09  3.000
 FLD  H182  C18  O10   106.41  3.000
 FLD  H181  C18  O10   112.09  3.000
 FLD  H192  C19  H191  107.97  3.000
 FLD  H192  C19  C20   111.57  3.000
 FLD  H191  C19  C20   111.23  3.000
 FLD  H192  C19  N2    108.25  3.000
 FLD  H191  C19  N2    108.16  3.000
 FLD  C20   C19  N2    109.55  3.000
 FLD  H202  C20  H201  109.06  3.000
 FLD  H202  C20  N21   107.29  3.000
 FLD  H201  C20  N21   107.51  3.000
 FLD  H202  C20  C19   111.21  3.000
 FLD  H201  C20  C19   111.70  3.000
 FLD  N21   C20  C19   109.91  3.000
 FLD  HN22  N21  HN21  105.72  3.000
 FLD  HN22  N21  C22   108.95  3.000
 FLD  HN21  N21  C22   108.82  3.000
 FLD  HN22  N21  C20   110.05  3.000
 FLD  HN21  N21  C20   109.63  3.000
 FLD  C22   N21  C20   113.38  3.000
 FLD  H222  C22  H221  108.73  3.000
 FLD  H222  C22  C23   111.60  3.000
 FLD  H221  C22  C23   111.88  3.000
 FLD  H222  C22  N21   106.71  3.000
 FLD  H221  C22  N21   106.75  3.000
 FLD  C23   C22  N21   110.91  3.000
 FLD  H232  C23  H231  107.11  3.000
 FLD  H232  C23  C24   109.73  3.000
 FLD  H231  C23  C24   109.57  3.000
 FLD  H232  C23  C22   109.92  3.000
 FLD  H231  C23  C22   109.63  3.000
 FLD  C24   C23  C22   110.81  3.000
 FLD  H242  C24  H241  106.51  3.000
 FLD  H242  C24  COX   109.36  3.000
 FLD  H241  C24  COX   109.71  3.000
 FLD  H242  C24  C23   109.48  3.000
 FLD  H241  C24  C23   109.55  3.000
 FLD  COX   C24  C23   112.07  3.000
 FLD  H1X   C1X  CHX   122.37  3.000
 FLD  H1X   C1X  N2X   115.91  3.000
 FLD  CHX   C1X  N2X   121.72  3.000
 FLD  CJX   N2X  C3X   118.87  3.000
 FLD  CJX   N2X  C1X   119.33  3.000
 FLD  C3X   N2X  C1X   121.77  3.000
 FLD  H3X   C3X  C4X   123.25  3.000
 FLD  H3X   C3X  N2X   116.78  3.000
 FLD  C4X   C3X  N2X   119.96  3.000
 FLD  H4X   C4X  CCX   120.46  3.000
 FLD  H4X   C4X  C3X   118.86  3.000
 FLD  CCX   C4X  C3X   120.68  3.000
 FLD  H5X   C5X  CCX   118.91  3.000
 FLD  H5X   C5X  C6X   120.21  3.000
 FLD  CCX   C5X  C6X   120.88  3.000
 FLD  H6X   C6X  CDX   120.41  3.000
 FLD  H6X   C6X  C5X   120.73  3.000
 FLD  CDX   C6X  C5X   118.85  3.000
 FLD  HN7X  N7X  CEX   125.41  3.000
 FLD  HN7X  N7X  CDX   125.33  3.000
 FLD  CEX   N7X  CDX   109.26  3.000
 FLD  H8X   C8X  CEX   121.30  3.000
 FLD  H8X   C8X  C9X   120.40  3.000
 FLD  CEX   C8X  C9X   118.31  3.000
 FLD  H9X   C9X  CAX   120.70  3.000
 FLD  H9X   C9X  C8X   118.32  3.000
 FLD  CAX   C9X  C8X   120.97  3.000
 FLD  CBX   CAX  OAX   116.04  3.000
 FLD  CBX   CAX  C9X   120.55  3.000
 FLD  OAX   CAX  C9X   123.41  3.000
 FLD  CIX   OAX  CAX   118.90  3.000
 FLD  H11X  CBX  CFX   122.48  3.000
 FLD  H11X  CBX  CAX   118.28  3.000
 FLD  CFX   CBX  CAX   119.24  3.000
 FLD  CHX   CCX  C5X   120.20  3.000
 FLD  CHX   CCX  C4X   118.19  3.000
 FLD  C5X   CCX  C4X   121.61  3.000
 FLD  CGX   CDX  N7X   109.42  3.000
 FLD  CGX   CDX  C6X   122.79  3.000
 FLD  N7X   CDX  C6X   127.79  3.000
 FLD  CFX   CEX  C8X   121.64  3.000
 FLD  CFX   CEX  N7X   108.90  3.000
 FLD  C8X   CEX  N7X   129.47  3.000
 FLD  CGX   CFX  CEX   105.84  3.000
 FLD  CGX   CFX  CBX   134.87  3.000
 FLD  CEX   CFX  CBX   119.29  3.000
 FLD  CHX   CGX  CFX   135.20  3.000
 FLD  CHX   CGX  CDX   118.20  3.000
 FLD  CFX   CGX  CDX   106.59  3.000
 FLD  CGX   CHX  CCX   119.06  3.000
 FLD  CGX   CHX  C1X   123.27  3.000
 FLD  CCX   CHX  C1X   117.67  3.000
 FLD  HX83  CIX  HX82  108.66  3.000
 FLD  HX83  CIX  HX81  108.66  3.000
 FLD  HX82  CIX  HX81  108.81  3.000
 FLD  HX83  CIX  OAX   106.41  3.000
 FLD  HX82  CIX  OAX   112.06  3.000
 FLD  HX81  CIX  OAX   112.10  3.000
 FLD  HX92  CJX  HX91  107.95  3.000
 FLD  HX92  CJX  CKX   111.20  3.000
 FLD  HX91  CJX  CKX   111.58  3.000
 FLD  HX92  CJX  N2X   108.17  3.000
 FLD  HX91  CJX  N2X   108.24  3.000
 FLD  CKX   CJX  N2X   109.60  3.000
 FLD  HX02  CKX  HX01  109.06  3.000
 FLD  HX02  CKX  NLX   107.50  3.000
 FLD  HX01  CKX  NLX   107.30  3.000
 FLD  HX02  CKX  CJX   111.74  3.000
 FLD  HX01  CKX  CJX   111.21  3.000
 FLD  NLX   CKX  CJX   109.87  3.000
 FLD  HN2X  NLX  HN1X  105.71  3.000
 FLD  HN2X  NLX  CMX   108.80  3.000
 FLD  HN1X  NLX  CMX   108.95  3.000
 FLD  HN2X  NLX  CKX   109.63  3.000
 FLD  HN1X  NLX  CKX   110.04  3.000
 FLD  CMX   NLX  CKX   113.41  3.000
 FLD  HX22  CMX  HX21  108.74  3.000
 FLD  HX22  CMX  CNX   111.89  3.000
 FLD  HX21  CMX  CNX   111.60  3.000
 FLD  HX22  CMX  NLX   106.75  3.000
 FLD  HX21  CMX  NLX   106.71  3.000
 FLD  CNX   CMX  NLX   110.89  3.000
 FLD  HX32  CNX  HX31  107.11  3.000
 FLD  HX32  CNX  COX   109.58  3.000
 FLD  HX31  CNX  COX   109.71  3.000
 FLD  HX32  CNX  CMX   109.62  3.000
 FLD  HX31  CNX  CMX   109.92  3.000
 FLD  COX   CNX  CMX   110.82  3.000
 FLD  HX42  COX  HX41  106.50  3.000
 FLD  HX42  COX  CNX   109.53  3.000
 FLD  HX41  COX  CNX   109.50  3.000
 FLD  HX42  COX  C24   109.71  3.000
 FLD  HX41  COX  C24   109.37  3.000
 FLD  CNX   COX  C24   112.07  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
 FLD  CONST_01   C4    C3   N2   C1      0.00   0.0  0
 FLD  CONST_02   C4    C12  C17  C1      0.00   0.0  0
 FLD  CONST_03   C5    C12  C17  C1    180.00   0.0  0
 FLD  CONST_04   C13   C16  C17  C1    180.00   0.0  0
 FLD  CONST_05   C15   C16  C17  C1      0.00   0.0  0
 FLD  CONST_06   C12   C17  C1   N2      0.00   0.0  0
 FLD  CONST_07   C16   C17  C1   N2    180.00   0.0  0
 FLD  CONST_08   C12   C4   C3   N2      0.00   0.0  0
 FLD  CONST_09   C17   C1   N2   C3      0.00   0.0  0
 FLD  CONST_10   C5    C12  C4   C3    180.00   0.0  0
 FLD  CONST_11   C17   C12  C4   C3      0.00   0.0  0
 FLD  CONST_12   C6    C5   C12  C4    180.00   0.0  0
 FLD  CONST_13   C16   C17  C12  C4    180.00   0.0  0
 FLD  CONST_14   N7    C13  C6   C5    180.00   0.0  0
 FLD  CONST_15   C16   C13  C6   C5      0.00   0.0  0
 FLD  CONST_16   C16   C17  C12  C5      0.00   0.0  0
 FLD  CONST_17   C17   C12  C5   C6      0.00   0.0  0
 FLD  CONST_18   C14   N7   C13  C6    180.00   0.0  0
 FLD  CONST_19   C15   C16  C13  C6    180.00   0.0  0
 FLD  CONST_20   C17   C16  C13  C6      0.00   0.0  0
 FLD  CONST_21   C15   C16  C13  N7      0.00   0.0  0
 FLD  CONST_22   C17   C16  C13  N7    180.00   0.0  0
 FLD  CONST_23   C9    C8   C14  N7    180.00   0.0  0
 FLD  CONST_24   C11   C15  C14  N7    180.00   0.0  0
 FLD  CONST_25   C16   C15  C14  N7      0.00   0.0  0
 FLD  CONST_26   C11   C10  C9   C8      0.00   0.0  0
 FLD  CONST_27   C13   N7   C14  C8    180.00   0.0  0
 FLD  CONST_28   C11   C15  C14  C8      0.00   0.0  0
 FLD  CONST_29   C16   C15  C14  C8    180.00   0.0  0
 FLD  CONST_30   C15   C14  C8   C9      0.00   0.0  0
 FLD  CONST_31   C15   C11  C10  C9      0.00   0.0  0
 FLD  CONST_32   C14   C8   C9   C10     0.00   0.0  0
 FLD  CONST_33   C14   C15  C11  C10     0.00   0.0  0
 FLD  CONST_34   C16   C15  C11  C10   180.00   0.0  0
 FLD  CONST_35   C13   C16  C15  C11   180.00   0.0  0
 FLD  CONST_36   C17   C16  C15  C11     0.00   0.0  0
 FLD  CONST_37   C13   C6   C5   C12     0.00   0.0  0
 FLD  CONST_38   C13   C16  C17  C12     0.00   0.0  0
 FLD  CONST_39   C15   C16  C17  C12   180.00   0.0  0
 FLD  CONST_40   C15   C14  N7   C13     0.00   0.0  0
 FLD  CONST_41   C14   C15  C16  C13     0.00   0.0  0
 FLD  CONST_42   C16   C13  N7   C14     0.00   0.0  0
 FLD  CONST_43   C17   C16  C15  C14   180.00   0.0  0
 FLD  CONST_44   C4X   C3X  N2X  C1X     0.00   0.0  0
 FLD  CONST_45   C4X   CCX  CHX  C1X     0.00   0.0  0
 FLD  CONST_46   C5X   CCX  CHX  C1X   180.00   0.0  0
 FLD  CONST_47   CDX   CGX  CHX  C1X   180.00   0.0  0
 FLD  CONST_48   CFX   CGX  CHX  C1X     0.00   0.0  0
 FLD  CONST_49   CCX   CHX  C1X  N2X     0.00   0.0  0
 FLD  CONST_50   CGX   CHX  C1X  N2X   180.00   0.0  0
 FLD  CONST_51   CCX   C4X  C3X  N2X     0.00   0.0  0
 FLD  CONST_52   CHX   C1X  N2X  C3X     0.00   0.0  0
 FLD  CONST_53   C5X   CCX  C4X  C3X   180.00   0.0  0
 FLD  CONST_54   CHX   CCX  C4X  C3X     0.00   0.0  0
 FLD  CONST_55   C6X   C5X  CCX  C4X   180.00   0.0  0
 FLD  CONST_56   CGX   CHX  CCX  C4X   180.00   0.0  0
 FLD  CONST_57   N7X   CDX  C6X  C5X   180.00   0.0  0
 FLD  CONST_58   CGX   CDX  C6X  C5X     0.00   0.0  0
 FLD  CONST_59   CGX   CHX  CCX  C5X     0.00   0.0  0
 FLD  CONST_60   CHX   CCX  C5X  C6X     0.00   0.0  0
 FLD  CONST_61   CEX   N7X  CDX  C6X   180.00   0.0  0
 FLD  CONST_62   CFX   CGX  CDX  C6X   180.00   0.0  0
 FLD  CONST_63   CHX   CGX  CDX  C6X     0.00   0.0  0
 FLD  CONST_64   CFX   CGX  CDX  N7X     0.00   0.0  0
 FLD  CONST_65   CHX   CGX  CDX  N7X   180.00   0.0  0
 FLD  CONST_66   C9X   C8X  CEX  N7X   180.00   0.0  0
 FLD  CONST_67   CBX   CFX  CEX  N7X   180.00   0.0  0
 FLD  CONST_68   CGX   CFX  CEX  N7X     0.00   0.0  0
 FLD  CONST_69   CBX   CAX  C9X  C8X     0.00   0.0  0
 FLD  CONST_70   CDX   N7X  CEX  C8X   180.00   0.0  0
 FLD  CONST_71   CBX   CFX  CEX  C8X     0.00   0.0  0
 FLD  CONST_72   CGX   CFX  CEX  C8X   180.00   0.0  0
 FLD  CONST_73   CFX   CEX  C8X  C9X     0.00   0.0  0
 FLD  CONST_74   CFX   CBX  CAX  C9X     0.00   0.0  0
 FLD  CONST_75   CEX   C8X  C9X  CAX     0.00   0.0  0
 FLD  CONST_76   CEX   CFX  CBX  CAX     0.00   0.0  0
 FLD  CONST_77   CGX   CFX  CBX  CAX   180.00   0.0  0
 FLD  CONST_78   CDX   CGX  CFX  CBX   180.00   0.0  0
 FLD  CONST_79   CHX   CGX  CFX  CBX     0.00   0.0  0
 FLD  CONST_80   CDX   C6X  C5X  CCX     0.00   0.0  0
 FLD  CONST_81   CDX   CGX  CHX  CCX     0.00   0.0  0
 FLD  CONST_82   CFX   CGX  CHX  CCX   180.00   0.0  0
 FLD  CONST_83   CFX   CEX  N7X  CDX     0.00   0.0  0
 FLD  CONST_84   CEX   CFX  CGX  CDX     0.00   0.0  0
 FLD  CONST_85   CGX   CDX  N7X  CEX     0.00   0.0  0
 FLD  CONST_86   CHX   CGX  CFX  CEX   180.00   0.0  0
 FLD  CONST_87   C19   N2   C3   C4    180.00   0.0  0
 FLD  CONST_88   O10   C10  C9   C8    180.00   0.0  0
 FLD  CONST_89   C15   C11  C10  O10   180.00   0.0  0
 FLD  CONST_90   C19   N2   C1   C17   180.00   0.0  0
 FLD  CONST_91   CJX   N2X  C3X  C4X   180.00   0.0  0
 FLD  CONST_92   OAX   CAX  C9X  C8X   180.00   0.0  0
 FLD  CONST_93   CFX   CBX  CAX  OAX   180.00   0.0  0
 FLD  CONST_94   CJX   N2X  C1X  CHX   180.00   0.0  0
 FLD  CONST_95   H3    C3   N2   C1    180.00   0.0  0
 FLD  CONST_96   H4    C4   C3   N2    180.00   0.0  0
 FLD  CONST_97   H1    C1   N2   C3    180.00   0.0  0
 FLD  CONST_98   H5    C5   C12  C4      0.00   0.0  0
 FLD  CONST_99   HN7   N7   C13  C6      0.00   0.0  0
 FLD  CONST_100  H6    C6   C13  N7      0.00   0.0  0
 FLD  CONST_101  H8    C8   C14  N7      0.00   0.0  0
 FLD  CONST_102  H11   C11  C10  C9    180.00   0.0  0
 FLD  CONST_103  H9    C9   C10  C11   180.00   0.0  0
 FLD  CONST_104  H3X   C3X  N2X  C1X   180.00   0.0  0
 FLD  CONST_105  H4X   C4X  C3X  N2X   180.00   0.0  0
 FLD  CONST_106  H1X   C1X  N2X  C3X   180.00   0.0  0
 FLD  CONST_107  H5X   C5X  CCX  C4X     0.00   0.0  0
 FLD  CONST_108  HN7X  N7X  CDX  C6X     0.00   0.0  0
 FLD  CONST_109  H6X   C6X  CDX  N7X     0.00   0.0  0
 FLD  CONST_110  H8X   C8X  CEX  N7X     0.00   0.0  0
 FLD  CONST_111  H11X  CBX  CAX  C9X   180.00   0.0  0
 FLD  CONST_112  H9X   C9X  CAX  CBX   180.00   0.0  0
 FLD  Var_01     C20   C19  N2   C1    -93.27  30.0  2
 FLD  Var_02     CKX   CJX  N2X  C1X   -93.10  30.0  2
 FLD  Var_03     N21   C20  C19  N2    176.93  30.0  3
 FLD  Var_04     NLX   CKX  CJX  N2X   177.27  30.0  3
 FLD  Var_05     H181  C18  O10  C10    62.45  30.0  3
 FLD  Var_06     HX81  CIX  OAX  CAX   -60.96  30.0  3
 FLD  Var_07     C22   N21  C20  C19  -179.69  30.0  3
 FLD  Var_08     C23   C22  N21  C20   177.52  30.0  3
 FLD  Var_09     C24   C23  C22  N21  -179.85  30.0  3
 FLD  Var_10     COX   C24  C23  C22   177.36  30.0  3
 FLD  Var_11     CNX   COX  C24  C23   179.92  30.0  3
 FLD  Var_12     CMX   CNX  COX  C24   177.25  30.0  2
 FLD  Var_13     CMX   NLX  CKX  CJX  -179.52  30.0  3
 FLD  Var_14     CNX   CMX  NLX  CKX   177.75  30.0  3
 FLD  Var_15     COX   CNX  CMX  NLX  -179.83  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
 FLD  plan-1  C1    0.020
 FLD  plan-1  N2    0.020
 FLD  plan-1  C3    0.020
 FLD  plan-1  C4    0.020
 FLD  plan-1  C5    0.020
 FLD  plan-1  C6    0.020
 FLD  plan-1  N7    0.020
 FLD  plan-1  C8    0.020
 FLD  plan-1  C9    0.020
 FLD  plan-1  C10   0.020
 FLD  plan-1  O10   0.020
 FLD  plan-1  C11   0.020
 FLD  plan-1  C12   0.020
 FLD  plan-1  C13   0.020
 FLD  plan-1  C14   0.020
 FLD  plan-1  C15   0.020
 FLD  plan-1  C16   0.020
 FLD  plan-1  C17   0.020
 FLD  plan-1  C19   0.020
 FLD  plan-1  H1    0.020
 FLD  plan-1  H3    0.020
 FLD  plan-1  H4    0.020
 FLD  plan-1  H5    0.020
 FLD  plan-1  H6    0.020
 FLD  plan-1  HN7   0.020
 FLD  plan-1  H8    0.020
 FLD  plan-1  H9    0.020
 FLD  plan-1  H11   0.020
 FLD  plan-2  C1X   0.020
 FLD  plan-2  N2X   0.020
 FLD  plan-2  C3X   0.020
 FLD  plan-2  C4X   0.020
 FLD  plan-2  C5X   0.020
 FLD  plan-2  C6X   0.020
 FLD  plan-2  N7X   0.020
 FLD  plan-2  C8X   0.020
 FLD  plan-2  C9X   0.020
 FLD  plan-2  CAX   0.020
 FLD  plan-2  OAX   0.020
 FLD  plan-2  CBX   0.020
 FLD  plan-2  CCX   0.020
 FLD  plan-2  CDX   0.020
 FLD  plan-2  CEX   0.020
 FLD  plan-2  CFX   0.020
 FLD  plan-2  CGX   0.020
 FLD  plan-2  CHX   0.020
 FLD  plan-2  CJX   0.020
 FLD  plan-2  H3X   0.020
 FLD  plan-2  H4X   0.020
 FLD  plan-2  H5X   0.020
 FLD  plan-2  H6X   0.020
 FLD  plan-2  HN7X  0.020
 FLD  plan-2  H8X   0.020
 FLD  plan-2  H9X   0.020
 FLD  plan-2  H11X  0.020
 FLD  plan-2  H1X   0.020

