# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 10:26:10 2020
#   Inital geometry file: a 251 line input string
#   Ligand name: (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)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
 7LT  7LT  (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone  ligand  104  55  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7LT
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
 7LT  C1   C   CH2    0  -0.283   3.8813   1.5325  -0.3321
 7LT  C2   C   CH2    0  -0.486   4.4556   0.1481  -0.0568
 7LT  C3   C   CH2    0  -0.289   3.4152  -0.8777   0.3894
 7LT  C7   C   CH1    0  -0.205   0.1453  -3.2570   0.0284
 7LT  C8   C   CH2    0  -0.397  -0.7830  -4.4567   0.2859
 7LT  C9   C   CH2    0  -0.550  -2.2584  -4.0566   0.3851
 7LT  C10  C   CR6    0   0.116  -2.6306  -3.0010  -0.6143
 7LT  C11  C   CR16   0  -0.329  -3.4339  -3.2803  -1.7142
 7LT  C12  C   CR16   0  -0.234  -3.7734  -2.2928  -2.6280
 7LT  C13  C   CR16   0  -0.263  -3.2927  -1.0035  -2.4559
 7LT  C14  C   CR16   0  -0.290  -2.4661  -0.7110  -1.3815
 7LT  C15  C   CR6    0   0.265  -2.1379  -1.7001  -0.4615
 7LT  C16  C   C      0   0.550  -0.1982  -2.1056   0.9598
 7LT  C19  C   CH1    0  -0.066  -0.1861   3.2880   1.7676
 7LT  C20  C   CH2    0  -0.580   1.3469   3.3676   1.8330
 7LT  C21  C   C      0   0.594   2.1354   2.9166   0.6173
 7LT  C22  C   CH2    0  -0.539  -0.8484   3.9797   0.5651
 7LT  C24  C   CR16   0  -0.344  -2.9261   5.0701   1.4863
 7LT  C27  C   CR6    0   0.257  -4.5539   3.0954   0.3402
 7LT  C30  C   CH2    0  -0.524  -5.7499   0.9323   0.8139
 7LT  C31  C   CR6    0   0.141  -6.6354  -0.1420   0.2501
 7LT  C32  C   CR16   0  -0.305  -7.9977   0.0939   0.0689
 7LT  C33  C   CR16   0  -0.242  -8.8208  -0.8784  -0.4808
 7LT  C34  C   CR16   0  -0.273  -8.2904  -2.1060  -0.8608
 7LT  C35  C   CR16   0  -0.242  -6.9350  -2.3501  -0.6871
 7LT  C41  C   CR6    0  -0.051   8.5214   0.0462   0.3130
 7LT  C40  C   CR16   0  -0.199   8.1077  -0.5604   1.4863
 7LT  C39  C   CR16   0  -0.332   7.3110  -1.6952   1.4124
 7LT  C42  C   CR16   0  -0.197   8.1653  -0.4716  -0.9235
 7LT  C43  C   CR16   0  -0.301   7.3682  -1.6034  -0.9741
 7LT  C38  C   CR6    0   0.157   6.9192  -2.2272   0.1880
 7LT  C4   C   CH1    0  -0.061   4.5395  -3.0071  -0.2271
 7LT  N1   N   NH1    0  -0.622   3.9453  -2.1671   0.8046
 7LT  C5   C   CH2    0  -0.545   3.7387  -4.3087  -0.4258
 7LT  C6   C   C      0   0.517   2.2807  -4.1143  -0.7819
 7LT  O    O   O      0  -0.503   1.8221  -4.4296  -1.8740
 7LT  N2   N   NH1    0  -0.638   1.5307  -3.5999   0.2073
 7LT  O1   O   O      0  -0.462   0.4789  -1.8361   1.9357
 7LT  N3   N   NT     0  -0.540  -1.3170  -1.3959   0.6537
 7LT  C17  C   CH2   -1  -0.480  -1.5884  -0.2246   1.4497
 7LT  C18  C   C      0   0.564  -0.6395   0.9269   1.1217
 7LT  O2   O   O      0  -0.456   0.0664   0.9121   0.1314
 7LT  N4   N   NH1    0  -0.647  -0.7126   1.9482   1.9890
 7LT  O3   O   O      0  -0.505   1.8303   3.3062  -0.5024
 7LT  N    N   NT     0  -0.457   3.2072   2.1139   0.8227
 7LT  C    C   CH3    0  -0.548   3.8896   1.9912   2.0969
 7LT  C23  C   CR6    0   0.195  -2.3386   4.0553   0.7366
 7LT  C28  C   CR16   0  -0.422  -3.1707   3.0927   0.1765
 7LT  C26  C   CR6    0  -0.156  -5.0955   4.1339   1.0935
 7LT  CL   CL  CL     0  -0.136  -6.8160   4.2326   1.3291
 7LT  C25  C   CR16   0  -0.170  -4.2996   5.1167   1.6615
 7LT  C36  C   CR16   0  -0.300  -6.1156  -1.3739  -0.1347
 7LT  H1   H   HCH2   0   0.233   4.6901   2.1903  -0.6715
 7LT  H2   H   HCH2   0   0.245   3.1599   1.4670  -1.1442
 7LT  H3   H   HCH2   0   0.246   4.9399  -0.1794  -0.9795
 7LT  H4   H   HCH2   0   0.226   5.2575   0.2030   0.6841
 7LT  H5   H   HCH2   0   0.241   2.8397  -0.4777   1.2254
 7LT  H6   H   HCH2   0   0.223   2.6865  -1.0368  -0.4108
 7LT  H7   H   HCH1   0   0.282  -0.0024  -2.9247  -1.0033
 7LT  H8   H   HCH2   0   0.254  -0.6356  -5.1667  -0.5295
 7LT  H9   H   HCH2   0   0.246  -0.4749  -4.9518   1.2085
 7LT  H10  H   HCH2   0   0.269  -2.8845  -4.9380   0.2469
 7LT  H11  H   HCH2   0   0.259  -2.4662  -3.6850   1.3927
 7LT  H12  H   HCR6   0   0.254  -3.8123  -4.2870  -1.8450
 7LT  H13  H   HCR6   0   0.257  -4.4148  -2.5295  -3.4665
 7LT  H14  H   HCR6   0   0.261  -3.5444  -0.2248  -3.1636
 7LT  H15  H   HCR6   0   0.272  -2.0500   0.2823  -1.2803
 7LT  H16  H   HCH1   0   0.276  -0.5114   3.8374   2.6534
 7LT  H17  H   HCH2   0   0.275   1.6014   4.4196   1.9983
 7LT  H18  H   HCH2   0   0.267   1.6393   2.8397   2.7386
 7LT  H19  H   HCH2   0   0.252  -0.4333   4.9871   0.4869
 7LT  H20  H   HCH2   0   0.270  -0.5996   3.4655  -0.3597
 7LT  H21  H   HCR6   0   0.257  -2.3118   5.8423   1.9339
 7LT  H22  H   HCH2   0   0.254  -6.2447   1.4135   1.6604
 7LT  H23  H   HCH2   0   0.252  -4.8305   0.4890   1.2037
 7LT  H24  H   HCR6   0   0.242  -8.4167   1.0492   0.3660
 7LT  H25  H   HCR6   0   0.252  -9.8771  -0.6800  -0.6109
 7LT  H26  H   HCR6   0   0.252  -8.9305  -2.8673  -1.2880
 7LT  H27  H   HCR6   0   0.249  -6.5121  -3.3018  -0.9830
 7LT  H28  H   HCR6   0   0.278   8.3969  -0.1582   2.4478
 7LT  H29  H   HCR6   0   0.261   6.9952  -2.1700   2.3341
 7LT  H30  H   HCR6   0   0.277   8.5003   0.0024  -1.8362
 7LT  H31  H   HCR6   0   0.260   7.0866  -2.0006  -1.9423
 7LT  H34  H   HCH1   0   0.243   4.5475  -2.4666  -1.1816
 7LT  H35  H   HNH1   0   0.354   4.5796  -2.0412   1.5821
 7LT  H37  H   HCH2   0   0.252   4.2010  -4.8955  -1.2207
 7LT  H38  H   HCH2   0   0.254   3.8034  -4.8958   0.4954
 7LT  H39  H   HNH1   0   0.411   2.0302  -3.2035   0.9975
 7LT  H40  H   HCH2   0   0.292  -2.6101   0.1033   1.2490
 7LT  H41  H   HCH2   0   0.306  -1.5482  -0.4660   2.5136
 7LT  H42  H   HNH1   0   0.406  -1.3444   1.8473   2.7677
 7LT  H43  H   HCH3   0   0.269   3.6476   2.8101   2.7671
 7LT  H44  H   HCH3   0   0.237   3.6684   1.0510   2.6062
 7LT  H45  H   HCH3   0   0.251   4.9663   2.0415   1.9344
 7LT  H46  H   HCR6   0   0.239  -2.7316   2.3084  -0.4307
 7LT  H47  H   HCR6   0   0.276  -4.7491   5.9170   2.2337
 7LT  H50  H   HCR6   0   0.248  -5.0586  -1.5731  -0.0016
 7LT  C37  C   CH2    0  -0.549   5.9879  -3.4002   0.1093
 7LT  C29  C   CH2    0  -0.513  -5.3871   1.9900  -0.2409
 7LT  CL1  CL  CL     0  -0.136   9.5105   1.4701   0.3894
 7LT  H32  H   HCH2   0   0.260   6.3394  -4.1040  -0.6485
 7LT  H33  H   HCH2   0   0.254   5.9877  -3.9438   1.0594
 7LT  H48  H   HCH2   0   0.258  -6.3018   2.3883  -0.6860
 7LT  H49  H   HCH2   0   0.259  -4.8333   1.5081  -1.0506

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
 7LT  C33  C34  aromatic  1.390  0.020  1.390
 7LT  C33  C32  aromatic  1.387  0.020  1.387
 7LT  C34  C35  aromatic  1.388  0.020  1.388
 7LT  C32  C31  aromatic  1.394  0.020  1.394
 7LT  C35  C36  aromatic  1.389  0.020  1.389
 7LT  C31  C36  aromatic  1.391  0.020  1.391
 7LT  C31  C30  single    1.502  0.020  1.502
 7LT  C30  C29  single    1.537  0.020  1.537
 7LT  O3   C21  double    1.224  0.020  1.224
 7LT  C29  C27  single    1.501  0.020  1.501
 7LT  C    N    single    1.451  0.020  1.451
 7LT  C21  N    single    1.355  0.020  1.355
 7LT  C21  C20  single    1.518  0.020  1.518
 7LT  C28  C27  aromatic  1.393  0.020  1.393
 7LT  C28  C23  aromatic  1.390  0.020  1.390
 7LT  C27  C26  aromatic  1.393  0.020  1.393
 7LT  N    C1   single    1.458  0.020  1.458
 7LT  O2   C18  double    1.216  0.020  1.216
 7LT  C20  C19  single    1.536  0.020  1.536
 7LT  C19  C22  single    1.537  0.020  1.537
 7LT  C19  N4   single    1.456  0.020  1.456
 7LT  C22  C23  single    1.502  0.020  1.502
 7LT  C23  C24  aromatic  1.392  0.020  1.392
 7LT  C26  CL   single    1.739  0.020  1.739
 7LT  C26  C25  aromatic  1.386  0.020  1.386
 7LT  C1   C2   single    1.524  0.020  1.524
 7LT  C18  N4   single    1.342  0.020  1.342
 7LT  C18  C17  single    1.528  0.020  1.528
 7LT  C2   C3   single    1.528  0.020  1.528
 7LT  C24  C25  aromatic  1.385  0.020  1.385
 7LT  C3   N1   single    1.455  0.020  1.455
 7LT  C17  N3   single    1.442  0.020  1.442
 7LT  C14  C13  aromatic  1.387  0.020  1.387
 7LT  C14  C15  aromatic  1.390  0.020  1.390
 7LT  O    C6   double    1.226  0.020  1.226
 7LT  N1   C4   single    1.457  0.020  1.457
 7LT  N3   C16  single    1.360  0.020  1.360
 7LT  N3   C15  single    1.418  0.020  1.418
 7LT  O1   C16  double    1.218  0.020  1.218
 7LT  C13  C12  aromatic  1.387  0.020  1.387
 7LT  C16  C7   single    1.520  0.020  1.520
 7LT  C15  C10  aromatic  1.399  0.020  1.399
 7LT  C4   C5   single    1.541  0.020  1.541
 7LT  C4   C37  single    1.538  0.020  1.538
 7LT  C39  C40  aromatic  1.389  0.020  1.389
 7LT  C39  C38  aromatic  1.391  0.020  1.391
 7LT  C6   C5   single    1.513  0.020  1.513
 7LT  C6   N2   single    1.344  0.020  1.344
 7LT  C40  C41  aromatic  1.384  0.020  1.384
 7LT  C37  C38  single    1.500  0.020  1.500
 7LT  C12  C11  aromatic  1.388  0.020  1.388
 7LT  C7   N2   single    1.438  0.020  1.438
 7LT  C7   C8   single    1.539  0.020  1.539
 7LT  C38  C43  aromatic  1.393  0.020  1.393
 7LT  C10  C11  aromatic  1.390  0.020  1.390
 7LT  C10  C9   single    1.501  0.020  1.501
 7LT  C41  CL1  single    1.735  0.020  1.735
 7LT  C41  C42  aromatic  1.387  0.020  1.387
 7LT  C9   C8   single    1.532  0.020  1.532
 7LT  C43  C42  aromatic  1.385  0.020  1.385
 7LT  C1   H1   single    0.970  0.020  1.090
 7LT  C1   H2   single    0.970  0.020  1.090
 7LT  C2   H3   single    0.970  0.020  1.090
 7LT  C2   H4   single    0.970  0.020  1.090
 7LT  C3   H5   single    0.970  0.020  1.090
 7LT  C3   H6   single    0.970  0.020  1.090
 7LT  C7   H7   single    0.970  0.020  1.090
 7LT  C8   H8   single    0.970  0.020  1.090
 7LT  C8   H9   single    0.970  0.020  1.090
 7LT  C9   H10  single    0.970  0.020  1.090
 7LT  C9   H11  single    0.970  0.020  1.090
 7LT  C11  H12  single    0.930  0.020  1.080
 7LT  C12  H13  single    0.930  0.020  1.080
 7LT  C13  H14  single    0.930  0.020  1.080
 7LT  C14  H15  single    0.930  0.020  1.080
 7LT  C19  H16  single    0.970  0.020  1.090
 7LT  C20  H17  single    0.970  0.020  1.090
 7LT  C20  H18  single    0.970  0.020  1.090
 7LT  C22  H19  single    0.970  0.020  1.090
 7LT  C22  H20  single    0.970  0.020  1.090
 7LT  C24  H21  single    0.930  0.020  1.080
 7LT  C30  H22  single    0.970  0.020  1.090
 7LT  C30  H23  single    0.970  0.020  1.090
 7LT  C32  H24  single    0.930  0.020  1.080
 7LT  C33  H25  single    0.930  0.020  1.080
 7LT  C34  H26  single    0.930  0.020  1.080
 7LT  C35  H27  single    0.930  0.020  1.080
 7LT  C40  H28  single    0.930  0.020  1.080
 7LT  C39  H29  single    0.930  0.020  1.080
 7LT  C42  H30  single    0.930  0.020  1.080
 7LT  C43  H31  single    0.930  0.020  1.080
 7LT  C37  H32  single    0.970  0.020  1.090
 7LT  C37  H33  single    0.970  0.020  1.090
 7LT  C4   H34  single    0.970  0.020  1.090
 7LT  N1   H35  single    0.890  0.020  1.040
 7LT  C5   H37  single    0.970  0.020  1.090
 7LT  C5   H38  single    0.970  0.020  1.090
 7LT  N2   H39  single    0.860  0.020  1.020
 7LT  C17  H40  single    0.970  0.020  1.090
 7LT  C17  H41  single    0.970  0.020  1.090
 7LT  N4   H42  single    0.860  0.020  1.020
 7LT  C    H43  single    0.970  0.020  1.090
 7LT  C    H44  single    0.970  0.020  1.090
 7LT  C    H45  single    0.970  0.020  1.090
 7LT  C28  H46  single    0.930  0.020  1.080
 7LT  C25  H47  single    0.930  0.020  1.080
 7LT  C29  H48  single    0.970  0.020  1.090
 7LT  C29  H49  single    0.970  0.020  1.090
 7LT  C36  H50  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
 7LT  H2   C1   H1   107.11  3.000
 7LT  H2   C1   N    107.98  3.000
 7LT  H1   C1   N    110.31  3.000
 7LT  H2   C1   C2   109.26  3.000
 7LT  H1   C1   C2   108.84  3.000
 7LT  N    C1   C2   113.17  3.000
 7LT  H4   C2   H3   105.20  3.000
 7LT  H4   C2   C3   109.60  3.000
 7LT  H3   C2   C3   110.33  3.000
 7LT  H4   C2   C1   110.69  3.000
 7LT  H3   C2   C1   106.67  3.000
 7LT  C3   C2   C1   113.96  3.000
 7LT  H6   C3   H5   105.22  3.000
 7LT  H6   C3   N1   108.82  3.000
 7LT  H5   C3   N1   107.37  3.000
 7LT  H6   C3   C2   109.74  3.000
 7LT  H5   C3   C2   109.69  3.000
 7LT  N1   C3   C2   115.49  3.000
 7LT  H7   C7   N2   108.65  3.000
 7LT  H7   C7   C16  108.50  3.000
 7LT  N2   C7   C16  108.78  3.000
 7LT  H7   C7   C8   108.26  3.000
 7LT  N2   C7   C8   111.98  3.000
 7LT  C16  C7   C8   110.59  3.000
 7LT  H9   C8   H8   107.36  3.000
 7LT  H9   C8   C9   109.61  3.000
 7LT  H8   C8   C9   110.39  3.000
 7LT  H9   C8   C7   108.96  3.000
 7LT  H8   C8   C7   107.50  3.000
 7LT  C9   C8   C7   112.84  3.000
 7LT  H11  C9   H10  106.40  3.000
 7LT  H11  C9   C10  109.11  3.000
 7LT  H10  C9   C10  110.00  3.000
 7LT  H11  C9   C8   109.35  3.000
 7LT  H10  C9   C8   109.50  3.000
 7LT  C10  C9   C8   112.30  3.000
 7LT  C15  C10  C11  118.46  3.000
 7LT  C11  C10  C9   121.93  3.000
 7LT  C15  C10  C9   119.60  3.000
 7LT  H12  C11  C12  119.76  3.000
 7LT  H12  C11  C10  118.94  3.000
 7LT  C12  C11  C10  121.29  3.000
 7LT  H13  C12  C13  120.34  3.000
 7LT  H13  C12  C11  119.99  3.000
 7LT  C13  C12  C11  119.68  3.000
 7LT  H14  C13  C14  119.58  3.000
 7LT  H14  C13  C12  120.49  3.000
 7LT  C14  C13  C12  119.92  3.000
 7LT  H15  C14  C15  120.04  3.000
 7LT  H15  C14  C13  119.70  3.000
 7LT  C15  C14  C13  120.23  3.000
 7LT  N3   C15  C14  120.30  3.000
 7LT  N3   C15  C10  119.29  3.000
 7LT  C14  C15  C10  120.40  3.000
 7LT  N3   C16  O1   121.49  3.000
 7LT  O1   C16  C7   122.20  3.000
 7LT  N3   C16  C7   116.31  3.000
 7LT  H16  C19  N4   103.40  3.000
 7LT  H16  C19  C22  106.25  3.000
 7LT  N4   C19  C22  112.15  3.000
 7LT  H16  C19  C20  103.69  3.000
 7LT  N4   C19  C20  113.69  3.000
 7LT  C22  C19  C20  116.10  3.000
 7LT  H18  C20  H17  106.14  3.000
 7LT  H18  C20  C21  112.51  3.000
 7LT  H17  C20  C21  106.60  3.000
 7LT  H18  C20  C19  106.17  3.000
 7LT  H17  C20  C19  106.74  3.000
 7LT  C21  C20  C19  117.96  3.000
 7LT  N    C21  O3   121.63  3.000
 7LT  N    C21  C20  117.75  3.000
 7LT  O3   C21  C20  120.58  3.000
 7LT  H20  C22  H19  106.76  3.000
 7LT  H20  C22  C23  110.37  3.000
 7LT  H19  C22  C23  109.80  3.000
 7LT  H20  C22  C19  110.74  3.000
 7LT  H19  C22  C19  107.90  3.000
 7LT  C23  C22  C19  111.15  3.000
 7LT  H21  C24  C25  119.06  3.000
 7LT  H21  C24  C23  120.19  3.000
 7LT  C25  C24  C23  120.74  3.000
 7LT  C29  C27  C26  122.86  3.000
 7LT  C26  C27  C28  116.82  3.000
 7LT  C29  C27  C28  120.28  3.000
 7LT  H23  C30  H22  106.47  3.000
 7LT  H23  C30  C29  108.99  3.000
 7LT  H22  C30  C29  109.60  3.000
 7LT  H23  C30  C31  109.87  3.000
 7LT  H22  C30  C31  109.81  3.000
 7LT  C29  C30  C31  111.95  3.000
 7LT  C36  C31  C32  118.61  3.000
 7LT  C36  C31  C30  121.12  3.000
 7LT  C32  C31  C30  120.25  3.000
 7LT  H24  C32  C33  119.77  3.000
 7LT  H24  C32  C31  119.39  3.000
 7LT  C33  C32  C31  120.83  3.000
 7LT  H25  C33  C34  120.09  3.000
 7LT  H25  C33  C32  119.87  3.000
 7LT  C34  C33  C32  120.05  3.000
 7LT  H26  C34  C35  120.20  3.000
 7LT  H26  C34  C33  120.22  3.000
 7LT  C35  C34  C33  119.58  3.000
 7LT  H27  C35  C36  119.74  3.000
 7LT  H27  C35  C34  120.12  3.000
 7LT  C36  C35  C34  120.14  3.000
 7LT  C42  C41  C40  121.02  3.000
 7LT  C42  C41  CL1  119.46  3.000
 7LT  C40  C41  CL1  119.51  3.000
 7LT  H28  C40  C39  120.31  3.000
 7LT  H28  C40  C41  120.71  3.000
 7LT  C39  C40  C41  118.98  3.000
 7LT  H29  C39  C38  119.92  3.000
 7LT  H29  C39  C40  118.69  3.000
 7LT  C38  C39  C40  121.40  3.000
 7LT  H30  C42  C43  120.36  3.000
 7LT  H30  C42  C41  120.60  3.000
 7LT  C43  C42  C41  119.04  3.000
 7LT  H31  C43  C38  119.82  3.000
 7LT  H31  C43  C42  118.79  3.000
 7LT  C38  C43  C42  121.38  3.000
 7LT  C37  C38  C43  120.43  3.000
 7LT  C43  C38  C39  118.17  3.000
 7LT  C37  C38  C39  121.34  3.000
 7LT  H34  C4   C5   107.92  3.000
 7LT  H34  C4   N1   109.57  3.000
 7LT  C5   C4   N1   111.49  3.000
 7LT  H34  C4   C37  108.02  3.000
 7LT  C5   C4   C37  107.56  3.000
 7LT  N1   C4   C37  112.12  3.000
 7LT  H35  N1   C4   111.12  3.000
 7LT  H35  N1   C3   109.74  3.000
 7LT  C4   N1   C3   117.23  3.000
 7LT  H38  C5   H37  107.45  3.000
 7LT  H38  C5   C6   108.90  3.000
 7LT  H37  C5   C6   107.81  3.000
 7LT  H38  C5   C4   108.29  3.000
 7LT  H37  C5   C4   109.16  3.000
 7LT  C6   C5   C4   114.99  3.000
 7LT  N2   C6   O    123.06  3.000
 7LT  N2   C6   C5   114.44  3.000
 7LT  O    C6   C5   122.49  3.000
 7LT  H39  N2   C6   116.60  3.000
 7LT  H39  N2   C7   118.53  3.000
 7LT  C6   N2   C7   122.50  3.000
 7LT  C17  N3   C16  117.03  3.000
 7LT  C16  N3   C15  122.78  3.000
 7LT  C17  N3   C15  119.97  3.000
 7LT  H41  C17  H40  106.26  3.000
 7LT  H41  C17  C18  110.67  3.000
 7LT  H40  C17  C18  108.39  3.000
 7LT  H41  C17  N3   110.58  3.000
 7LT  H40  C17  N3   108.58  3.000
 7LT  C18  C17  N3   112.14  3.000
 7LT  N4   C18  O2   124.56  3.000
 7LT  N4   C18  C17  113.64  3.000
 7LT  O2   C18  C17  121.74  3.000
 7LT  H42  N4   C18  117.22  3.000
 7LT  H42  N4   C19  115.86  3.000
 7LT  C18  N4   C19  125.60  3.000
 7LT  C    N    C21  123.74  3.000
 7LT  C21  N    C1   118.81  3.000
 7LT  C    N    C1   116.39  3.000
 7LT  H45  C    H44  108.02  3.000
 7LT  H45  C    H43  106.11  3.000
 7LT  H44  C    H43  108.45  3.000
 7LT  H45  C    N    109.26  3.000
 7LT  H44  C    N    112.78  3.000
 7LT  H43  C    N    111.95  3.000
 7LT  C28  C23  C24  117.98  3.000
 7LT  C24  C23  C22  121.13  3.000
 7LT  C28  C23  C22  120.86  3.000
 7LT  H46  C28  C23  118.94  3.000
 7LT  H46  C28  C27  117.98  3.000
 7LT  C23  C28  C27  123.07  3.000
 7LT  C25  C26  CL   118.17  3.000
 7LT  C25  C26  C27  121.80  3.000
 7LT  CL   C26  C27  120.02  3.000
 7LT  H47  C25  C26  120.18  3.000
 7LT  H47  C25  C24  120.25  3.000
 7LT  C26  C25  C24  119.57  3.000
 7LT  H50  C36  C35  119.67  3.000
 7LT  H50  C36  C31  119.54  3.000
 7LT  C35  C36  C31  120.79  3.000
 7LT  H33  C37  H32  106.39  3.000
 7LT  H33  C37  C4   108.46  3.000
 7LT  H32  C37  C4   108.42  3.000
 7LT  H33  C37  C38  110.06  3.000
 7LT  H32  C37  C38  109.91  3.000
 7LT  C4   C37  C38  113.35  3.000
 7LT  H49  C29  H48  106.45  3.000
 7LT  H49  C29  C30  108.93  3.000
 7LT  H48  C29  C30  109.44  3.000
 7LT  H49  C29  C27  109.29  3.000
 7LT  H48  C29  C27  110.73  3.000
 7LT  C30  C29  C27  111.84  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
 7LT  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 7LT  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 7LT  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 7LT  CONST_04  C27  C28  C23  C24     0.00   0.0  0
 7LT  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 7LT  CONST_06  C34  C33  C32  C31     0.00   0.0  0
 7LT  CONST_07  C34  C35  C36  C31     0.00   0.0  0
 7LT  CONST_08  C35  C34  C33  C32     0.00   0.0  0
 7LT  CONST_09  C35  C36  C31  C32     0.00   0.0  0
 7LT  CONST_10  C36  C35  C34  C33     0.00   0.0  0
 7LT  CONST_11  C36  C31  C32  C33     0.00   0.0  0
 7LT  CONST_12  C38  C39  C40  C41     0.00   0.0  0
 7LT  CONST_13  C38  C43  C42  C41     0.00   0.0  0
 7LT  CONST_14  C43  C38  C39  C40     0.00   0.0  0
 7LT  CONST_15  C43  C42  C41  C40     0.00   0.0  0
 7LT  CONST_16  C42  C41  C40  C39     0.00   0.0  0
 7LT  CONST_17  C42  C43  C38  C39     0.00   0.0  0
 7LT  CONST_18  C26  C27  C28  C23     0.00   0.0  0
 7LT  CONST_19  C26  C25  C24  C23     0.00   0.0  0
 7LT  CONST_20  C25  C26  C27  C28     0.00   0.0  0
 7LT  CONST_21  C25  C24  C23  C28     0.00   0.0  0
 7LT  CONST_22  C20  C21  N    C1    180.00   0.0  0
 7LT  CONST_23  C5   C6   N2   C7    180.00   0.0  0
 7LT  CONST_25  C27  C28  C23  C22   180.00   0.0  0
 7LT  CONST_26  C25  C24  C23  C22   180.00   0.0  0
 7LT  CONST_27  CL   C26  C25  C24   180.00   0.0  0
 7LT  CONST_28  C33  C32  C31  C30   180.00   0.0  0
 7LT  CONST_29  C35  C36  C31  C30   180.00   0.0  0
 7LT  CONST_30  C39  C40  C41  CL1   180.00   0.0  0
 7LT  CONST_31  C43  C42  C41  CL1   180.00   0.0  0
 7LT  CONST_32  C37  C38  C39  C40   180.00   0.0  0
 7LT  CONST_33  C37  C38  C43  C42   180.00   0.0  0
 7LT  CONST_34  C29  C27  C28  C23   180.00   0.0  0
 7LT  CONST_35  CL   C26  C27  C28   180.00   0.0  0
 7LT  CONST_36  C29  C27  C26  C25   180.00   0.0  0
 7LT  CONST_37  O3   C21  N    C1      0.00   0.0  0
 7LT  CONST_38  O    C6   N2   C7      0.00   0.0  0
 7LT  CONST_39  O2   C18  N4   C19     0.00   0.0  0
 7LT  CONST_41  H13  C12  C11  C10   180.00   0.0  0
 7LT  CONST_42  H14  C13  C12  C11   180.00   0.0  0
 7LT  CONST_43  H15  C14  C13  C12   180.00   0.0  0
 7LT  CONST_44  H12  C11  C12  C13   180.00   0.0  0
 7LT  CONST_45  H46  C28  C23  C24   180.00   0.0  0
 7LT  CONST_46  H47  C25  C26  C27   180.00   0.0  0
 7LT  CONST_47  H25  C33  C32  C31   180.00   0.0  0
 7LT  CONST_48  H27  C35  C36  C31   180.00   0.0  0
 7LT  CONST_49  H26  C34  C33  C32   180.00   0.0  0
 7LT  CONST_50  H50  C36  C31  C32   180.00   0.0  0
 7LT  CONST_51  H24  C32  C33  C34   180.00   0.0  0
 7LT  CONST_52  H29  C39  C40  C41   180.00   0.0  0
 7LT  CONST_53  H31  C43  C42  C41   180.00   0.0  0
 7LT  CONST_54  H30  C42  C41  C40   180.00   0.0  0
 7LT  CONST_55  H28  C40  C41  C42   180.00   0.0  0
 7LT  CONST_56  H21  C24  C23  C28   180.00   0.0  0
 7LT  CONST_57  H39  N2   C6   C5      0.00   0.0  0
 7LT  CONST_58  H42  N4   C18  C17     0.00   0.0  0
 7LT  Var_01    N1   C3   C2   C1   -173.41  30.0  1
 7LT  Var_02    C21  N    C1   C2   -146.82  30.0  1
 7LT  Var_03    C4   N1   C3   C2    -68.49  30.0  1
 7LT  Var_04    N    C1   C2   C3     58.57  30.0  1
 7LT  Var_05    N    C21  C20  C19  -134.39  30.0  1
 7LT  Var_06    N2   C6   C5   C4    -68.46  30.0  1
 7LT  Var_07    N4   C18  C17  N3   -169.45  30.0  1
 7LT  Var_08    C28  C23  C22  C19   -95.47  30.0  2
 7LT  Var_09    C4   C37  C38  C39   101.31  30.0  2
 7LT  Var_10    C31  C30  C29  C27   177.40  30.0  1
 7LT  Var_11    C28  C27  C29  C30    99.05  30.0  2
 7LT  Var_12    C29  C30  C31  C32   -78.24  30.0  2
 7LT  Var_13    H43  C    N    C1    151.01  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7LT  chir_01  C7   C16  N2   C8   negativ
 7LT  chir_02  C19  N4   C22  C20  positiv
 7LT  chir_03  C4   N1   C5   C37  positiv
 7LT  chir_04  N3   C17  C16  C15  positiv

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
 7LT  plan-1  C30  0.020
 7LT  plan-1  C31  0.020
 7LT  plan-1  C32  0.020
 7LT  plan-1  C33  0.020
 7LT  plan-1  C34  0.020
 7LT  plan-1  C35  0.020
 7LT  plan-1  C36  0.020
 7LT  plan-1  H24  0.020
 7LT  plan-1  H25  0.020
 7LT  plan-1  H26  0.020
 7LT  plan-1  H27  0.020
 7LT  plan-1  H50  0.020
 7LT  plan-2  C9   0.020
 7LT  plan-2  C10  0.020
 7LT  plan-2  C11  0.020
 7LT  plan-2  C12  0.020
 7LT  plan-2  C13  0.020
 7LT  plan-2  C14  0.020
 7LT  plan-2  C15  0.020
 7LT  plan-2  N3   0.020
 7LT  plan-2  H12  0.020
 7LT  plan-2  H13  0.020
 7LT  plan-2  H14  0.020
 7LT  plan-2  H15  0.020
 7LT  plan-3  C41  0.020
 7LT  plan-3  C40  0.020
 7LT  plan-3  C39  0.020
 7LT  plan-3  C42  0.020
 7LT  plan-3  C43  0.020
 7LT  plan-3  C38  0.020
 7LT  plan-3  H28  0.020
 7LT  plan-3  H29  0.020
 7LT  plan-3  H30  0.020
 7LT  plan-3  H31  0.020
 7LT  plan-3  C37  0.020
 7LT  plan-3  CL1  0.020
 7LT  plan-4  C22  0.020
 7LT  plan-4  C24  0.020
 7LT  plan-4  C27  0.020
 7LT  plan-4  C23  0.020
 7LT  plan-4  C28  0.020
 7LT  plan-4  C26  0.020
 7LT  plan-4  CL   0.020
 7LT  plan-4  C25  0.020
 7LT  plan-4  H21  0.020
 7LT  plan-4  H46  0.020
 7LT  plan-4  H47  0.020
 7LT  plan-4  C29  0.020
 7LT  plan-5  C7   0.020
 7LT  plan-5  C15  0.020
 7LT  plan-5  C16  0.020
 7LT  plan-5  O1   0.020
 7LT  plan-5  N3   0.020
 7LT  plan-5  C17  0.020
 7LT  plan-6  C1   0.020
 7LT  plan-6  C20  0.020
 7LT  plan-6  C21  0.020
 7LT  plan-6  O3   0.020
 7LT  plan-6  N    0.020
 7LT  plan-6  C    0.020
 7LT  plan-7  C7   0.020
 7LT  plan-7  C5   0.020
 7LT  plan-7  C6   0.020
 7LT  plan-7  O    0.020
 7LT  plan-7  N2   0.020
 7LT  plan-7  H39  0.020
 7LT  plan-8  C19  0.020
 7LT  plan-8  C17  0.020
 7LT  plan-8  C18  0.020
 7LT  plan-8  O2   0.020
 7LT  plan-8  N4   0.020
 7LT  plan-8  H42  0.020

