# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 13:49:21 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H]1COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67
#
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
 7L8  7L8  "4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol"
  ligand  69  38  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7L8
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
 7L8  N1   N  N     0  -0.409   0.4699   2.7794  -25.0354
 7L8  C4   C  CR66  0  -0.141   2.2896   3.8901  -23.9442
 7L8  C5   C  CR16  0  -0.106   1.7394   2.8637  -24.7301
 7L8  C7   C  CR6   0   0.582   3.2007   6.1958  -22.9534
 7L8  C10  C  CR6   0   0.083  -1.8042   3.5886  -24.9534
 7L8  C15  C  CH1   0  -0.140   6.6847   2.5875  -22.4531
 7L8  C17  C  CH1   0  -0.133   5.0632   1.0109  -22.3880
 7L8  C20  C  CH2   0  -0.448   5.9745   2.8600  -21.1209
 7L8  C21  C  CH2   0  -0.178   5.0485   7.6167  -22.5021
 7L8  C22  C  CR15  0  -0.078   5.2688   9.0806  -22.1788
 7L8  C24  C  CH2   0  -0.263   4.2166  11.1436  -22.6029
 7L8  C26  C  CH2   0  -0.483   4.5956   9.5632  -20.8766
 7L8  C11  C  CR6   0   0.443   0.0795   4.7952  -23.8616
 7L8  C14  C  CH2   0  -0.319   6.0139   3.3416  -23.5994
 7L8  C18  C  CH2   0  -0.339   4.2481   1.6426  -23.5237
 7L8  C19  C  CH2   0  -0.449   4.8671   1.7849  -21.0773
 7L8  C2   C  CR6   0  -0.050  -0.3802   3.7158  -24.5659
 7L8  C25  C  CH2   0  -0.449   3.5798  10.6132  -21.3305
 7L8  C29  C  CR16  0  -0.386  -2.0918   3.5460  -26.2915
 7L8  C3   C  CR66  0   0.179   1.4483   4.9602  -23.5681
 7L8  C30  C  CR6   0   0.382  -3.4253   3.4653  -26.7478
 7L8  C31  C  CR16  0  -0.469  -4.4543   3.4242  -25.8431
 7L8  C32  C  CR66  0   0.138  -4.1867   3.4371  -24.4565
 7L8  C33  C  CR66  0   0.105  -2.8477   3.5078  -23.9880
 7L8  C34  C  CR16  0  -0.318  -5.2408   3.3697  -23.5140
 7L8  C35  C  CR16  0  -0.256  -4.9815   3.3524  -22.1716
 7L8  C36  C  CR16  0  -0.259  -3.6520   3.3885  -21.7064
 7L8  C37  C  CR16  0  -0.340  -2.6128   3.4652  -22.5934
 7L8  C9   C  CR6   0   0.586   3.6799   4.0498  -23.5832
 7L8  F28  F  F     0  -0.288  -0.7660   5.7594  -23.4888
 7L8  N13  N  NT    0  -0.476   4.5796   3.0596  -23.6431
 7L8  N16  N  NH1   0  -0.575   6.4980   1.1471  -22.5964
 7L8  N23  N  NR5   0  -0.424   4.7375   9.9449  -23.2275
 7L8  N6   N  N     0  -0.503   1.8902   6.1059  -23.0285
 7L8  N8   N  N     0  -0.541   4.0945   5.2450  -23.1890
 7L8  O12  O  O2    0  -0.437   3.6435   7.3798  -22.5684
 7L8  O38  O  OH1   0  -0.627  -3.5955   3.4431  -28.0821
 7L8  H1   H  HCR6  0   0.292   2.3754   2.1023  -25.1638
 7L8  H2   H  HCH1  0   0.246   7.7448   2.8489  -22.4343
 7L8  H3   H  HCH1  0   0.251   4.7715  -0.0387  -22.3097
 7L8  H4   H  HCH2  0   0.247   6.6706   2.7370  -20.2913
 7L8  H5   H  HCH2  0   0.238   5.5834   3.8766  -21.0681
 7L8  H6   H  HCH2  0   0.233   5.5042   6.9887  -21.7319
 7L8  H7   H  HCH2  0   0.237   5.5183   7.3605  -23.4553
 7L8  H8   H  HCR5  0   0.224   6.3607   9.1981  -22.0835
 7L8  H9   H  HCH2  0   0.185   5.0121  11.8689  -22.3583
 7L8  H10  H  HCH2  0   0.229   3.5105  11.6500  -23.2658
 7L8  H11  H  HCH2  0   0.243   4.1417   8.7521  -20.3069
 7L8  H12  H  HCH2  0   0.237   5.3441  10.0219  -20.2292
 7L8  H13  H  HCH2  0   0.258   6.4516   3.0207  -24.5515
 7L8  H14  H  HCH2  0   0.279   6.1636   4.4127  -23.5069
 7L8  H15  H  HCH2  0   0.276   3.1927   1.5244  -23.2912
 7L8  H16  H  HCH2  0   0.262   4.4500   1.1244  -24.4666
 7L8  H17  H  HCH2  0   0.238   3.8651   2.2084  -20.9958
 7L8  H18  H  HCH2  0   0.249   5.0029   1.1169  -20.2269
 7L8  H19  H  HCH2  0   0.233   3.4098  11.3906  -20.5861
 7L8  H20  H  HCH2  0   0.227   2.6182  10.1500  -21.5581
 7L8  H21  H  HCH3  0   0.231   5.9445   9.2462  -24.7871
 7L8  H22  H  HCH3  0   0.231   5.1405  10.7773  -25.0949
 7L8  H23  H  HCH3  0   0.191   6.5507  10.7240  -24.0235
 7L8  H24  H  HCR6  0   0.268  -1.2918   3.5956  -27.0204
 7L8  H25  H  HCR6  0   0.270  -5.4842   3.3736  -26.1811
 7L8  H26  H  HCR6  0   0.254  -6.2610   3.3262  -23.8763
 7L8  H27  H  HCR6  0   0.256  -5.7974   3.2991  -21.4625
 7L8  H28  H  HCR6  0   0.255  -3.4535   3.3521  -20.6433
 7L8  H29  H  HCR6  0   0.247  -1.5984   3.4652  -22.2164
 7L8  H30  H  HNH1  0   0.346   6.7792   0.8204  -23.5154
 7L8  H33  H  HOH1  0   0.475  -4.5333   3.4000  -28.3032
 7L8  C27  C  CH3   0  -0.521   5.6379  10.1858  -24.3248

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
 7L8  O38  C30  single    1.345  0.020  1.345
 7L8  C30  C29  aromatic  1.412  0.020  1.412
 7L8  C30  C31  aromatic  1.371  0.020  1.371
 7L8  C29  C10  aromatic  1.369  0.020  1.369
 7L8  C31  C32  aromatic  1.412  0.020  1.412
 7L8  N1   C5   aromatic  1.308  0.020  1.308
 7L8  N1   C2   aromatic  1.349  0.020  1.349
 7L8  C10  C2   single    1.481  0.020  1.481
 7L8  C10  C33  aromatic  1.424  0.020  1.424
 7L8  C5   C4   aromatic  1.405  0.020  1.405
 7L8  C2   C11  aromatic  1.368  0.020  1.368
 7L8  C32  C33  aromatic  1.420  0.020  1.420
 7L8  C32  C34  aromatic  1.416  0.020  1.416
 7L8  C4   C9   aromatic  1.445  0.020  1.445
 7L8  C4   C3   aromatic  1.412  0.020  1.412
 7L8  C33  C37  aromatic  1.415  0.020  1.415
 7L8  C11  C3   aromatic  1.410  0.020  1.410
 7L8  C11  F28  single    1.336  0.020  1.336
 7L8  N13  C14  single    1.462  0.020  1.462
 7L8  N13  C9   single    1.339  0.020  1.339
 7L8  N13  C18  single    1.460  0.020  1.460
 7L8  C14  C15  single    1.527  0.020  1.527
 7L8  C9   N8   aromatic  1.325  0.020  1.325
 7L8  C3   N6   aromatic  1.341  0.020  1.341
 7L8  C27  N23  single    1.440  0.020  1.440
 7L8  C18  C17  single    1.534  0.020  1.534
 7L8  C34  C35  aromatic  1.367  0.020  1.367
 7L8  N23  C24  single    1.449  0.020  1.449
 7L8  N23  C22  single    1.459  0.020  1.459
 7L8  N8   C7   aromatic  1.326  0.020  1.326
 7L8  N6   C7   aromatic  1.316  0.020  1.316
 7L8  C24  C25  single    1.519  0.020  1.519
 7L8  C7   O12  single    1.321  0.020  1.321
 7L8  N16  C15  single    1.459  0.020  1.459
 7L8  N16  C17  single    1.456  0.020  1.456
 7L8  C15  C20  single    1.534  0.020  1.534
 7L8  C37  C36  aromatic  1.368  0.020  1.368
 7L8  O12  C21  single    1.426  0.020  1.426
 7L8  C17  C19  single    1.535  0.020  1.535
 7L8  C21  C22  single    1.515  0.020  1.515
 7L8  C35  C36  aromatic  1.409  0.020  1.409
 7L8  C22  C26  single    1.543  0.020  1.543
 7L8  C25  C26  single    1.530  0.020  1.530
 7L8  C20  C19  single    1.544  0.020  1.544
 7L8  C5   H1   single    0.930  0.020  1.080
 7L8  C15  H2   single    0.970  0.020  1.090
 7L8  C17  H3   single    0.970  0.020  1.090
 7L8  C20  H4   single    0.970  0.020  1.090
 7L8  C20  H5   single    0.970  0.020  1.090
 7L8  C21  H6   single    0.970  0.020  1.090
 7L8  C21  H7   single    0.970  0.020  1.090
 7L8  C22  H8   single    0.970  0.020  1.090
 7L8  C24  H9   single    0.970  0.020  1.090
 7L8  C24  H10  single    0.970  0.020  1.090
 7L8  C26  H11  single    0.970  0.020  1.090
 7L8  C26  H12  single    0.970  0.020  1.090
 7L8  C14  H13  single    0.970  0.020  1.090
 7L8  C14  H14  single    0.970  0.020  1.090
 7L8  C18  H15  single    0.970  0.020  1.090
 7L8  C18  H16  single    0.970  0.020  1.090
 7L8  C19  H17  single    0.970  0.020  1.090
 7L8  C19  H18  single    0.970  0.020  1.090
 7L8  C25  H19  single    0.970  0.020  1.090
 7L8  C25  H20  single    0.970  0.020  1.090
 7L8  C27  H21  single    0.970  0.020  1.090
 7L8  C27  H22  single    0.970  0.020  1.090
 7L8  C27  H23  single    0.970  0.020  1.090
 7L8  C29  H24  single    0.930  0.020  1.080
 7L8  C31  H25  single    0.930  0.020  1.080
 7L8  C34  H26  single    0.930  0.020  1.080
 7L8  C35  H27  single    0.930  0.020  1.080
 7L8  C36  H28  single    0.930  0.020  1.080
 7L8  C37  H29  single    0.930  0.020  1.080
 7L8  N16  H30  single    0.890  0.020  1.040
 7L8  O38  H33  single    0.850  0.020  0.980

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
 7L8  C2   N1   C5   119.04  3.000
 7L8  C9   C4   C3   115.01  3.000
 7L8  C3   C4   C5   117.98  3.000
 7L8  C9   C4   C5   126.67  3.000
 7L8  H1   C5   C4   120.51  3.000
 7L8  H1   C5   N1   115.54  3.000
 7L8  C4   C5   N1   123.89  3.000
 7L8  O12  C7   N8   117.93  3.000
 7L8  O12  C7   N6   114.31  3.000
 7L8  N8   C7   N6   127.75  3.000
 7L8  C33  C10  C29  120.46  3.000
 7L8  C33  C10  C2   122.14  3.000
 7L8  C29  C10  C2   117.40  3.000
 7L8  H2   C15  N16  111.23  3.000
 7L8  H2   C15  C14  108.73  3.000
 7L8  N16  C15  C14  110.94  3.000
 7L8  H2   C15  C20  113.08  3.000
 7L8  N16  C15  C20  101.62  3.000
 7L8  C14  C15  C20  111.15  3.000
 7L8  H3   C17  N16  111.30  3.000
 7L8  H3   C17  C19  112.91  3.000
 7L8  N16  C17  C19  101.59  3.000
 7L8  H3   C17  C18  107.87  3.000
 7L8  C19  C17  C18  110.90  3.000
 7L8  N16  C17  C18  112.28  3.000
 7L8  H5   C20  H4   107.30  3.000
 7L8  H5   C20  C19  112.98  3.000
 7L8  H4   C20  C19  110.98  3.000
 7L8  H5   C20  C15  111.94  3.000
 7L8  H4   C20  C15  110.20  3.000
 7L8  C19  C20  C15  103.46  3.000
 7L8  H7   C21  H6   107.49  3.000
 7L8  H7   C21  O12  110.12  3.000
 7L8  H6   C21  O12  110.36  3.000
 7L8  H7   C21  C22  110.49  3.000
 7L8  H6   C21  C22  110.12  3.000
 7L8  O12  C21  C22  108.28  3.000
 7L8  H8   C22  N23  111.08  3.000
 7L8  H8   C22  C26  109.01  3.000
 7L8  N23  C22  C26  105.21  3.000
 7L8  H8   C22  C21  105.40  3.000
 7L8  C26  C22  C21  114.75  3.000
 7L8  N23  C22  C21  111.47  3.000
 7L8  H10  C24  H9   107.19  3.000
 7L8  H10  C24  N23  110.75  3.000
 7L8  H9   C24  N23  112.34  3.000
 7L8  H10  C24  C25  113.52  3.000
 7L8  H9   C24  C25  110.24  3.000
 7L8  N23  C24  C25  102.89  3.000
 7L8  H12  C26  H11  106.76  3.000
 7L8  H12  C26  C25  110.07  3.000
 7L8  H11  C26  C25  112.91  3.000
 7L8  H12  C26  C22  109.45  3.000
 7L8  H11  C26  C22  112.95  3.000
 7L8  C25  C26  C22  104.71  3.000
 7L8  F28  C11  C3   118.17  3.000
 7L8  F28  C11  C2   120.03  3.000
 7L8  C3   C11  C2   121.72  3.000
 7L8  H14  C14  H13  107.94  3.000
 7L8  H14  C14  N13  109.15  3.000
 7L8  H13  C14  N13  108.01  3.000
 7L8  H14  C14  C15  111.27  3.000
 7L8  H13  C14  C15  109.40  3.000
 7L8  N13  C14  C15  110.97  3.000
 7L8  H16  C18  H15  108.16  3.000
 7L8  H16  C18  N13  110.30  3.000
 7L8  H15  C18  N13  110.08  3.000
 7L8  H16  C18  C17  110.17  3.000
 7L8  H15  C18  C17  108.23  3.000
 7L8  N13  C18  C17  109.85  3.000
 7L8  H18  C19  H17  107.11  3.000
 7L8  H18  C19  C20  111.06  3.000
 7L8  H17  C19  C20  112.99  3.000
 7L8  H18  C19  C17  109.96  3.000
 7L8  H17  C19  C17  112.15  3.000
 7L8  C20  C19  C17  103.61  3.000
 7L8  C11  C2   C10  121.69  3.000
 7L8  C11  C2   N1   121.00  3.000
 7L8  C10  C2   N1   117.07  3.000
 7L8  H20  C25  H19  107.93  3.000
 7L8  H20  C25  C26  110.83  3.000
 7L8  H19  C25  C26  112.99  3.000
 7L8  H20  C25  C24  110.06  3.000
 7L8  H19  C25  C24  112.87  3.000
 7L8  C26  C25  C24  102.11  3.000
 7L8  H24  C29  C30  118.86  3.000
 7L8  H24  C29  C10  120.06  3.000
 7L8  C30  C29  C10  121.07  3.000
 7L8  N6   C3   C11  120.25  3.000
 7L8  N6   C3   C4   123.92  3.000
 7L8  C11  C3   C4   115.74  3.000
 7L8  O38  C30  C31  123.99  3.000
 7L8  C31  C30  C29  119.83  3.000
 7L8  O38  C30  C29  116.17  3.000
 7L8  H25  C31  C32  119.09  3.000
 7L8  H25  C31  C30  120.55  3.000
 7L8  C32  C31  C30  120.36  3.000
 7L8  C34  C32  C33  118.99  3.000
 7L8  C34  C32  C31  120.81  3.000
 7L8  C33  C32  C31  120.20  3.000
 7L8  C37  C33  C32  118.70  3.000
 7L8  C37  C33  C10  123.25  3.000
 7L8  C32  C33  C10  118.04  3.000
 7L8  H26  C34  C35  120.43  3.000
 7L8  H26  C34  C32  118.71  3.000
 7L8  C35  C34  C32  120.86  3.000
 7L8  H27  C35  C36  119.75  3.000
 7L8  H27  C35  C34  120.06  3.000
 7L8  C36  C35  C34  120.19  3.000
 7L8  H28  C36  C37  119.96  3.000
 7L8  H28  C36  C35  119.78  3.000
 7L8  C37  C36  C35  120.26  3.000
 7L8  H29  C37  C36  119.08  3.000
 7L8  H29  C37  C33  119.93  3.000
 7L8  C36  C37  C33  120.97  3.000
 7L8  N8   C9   N13  118.03  3.000
 7L8  N8   C9   C4   118.36  3.000
 7L8  N13  C9   C4   123.60  3.000
 7L8  C9   N13  C18  124.15  3.000
 7L8  C18  N13  C14  114.04  3.000
 7L8  C9   N13  C14  121.00  3.000
 7L8  H30  N16  C17  111.86  3.000
 7L8  H30  N16  C15  111.79  3.000
 7L8  C17  N16  C15  101.78  3.000
 7L8  C27  N23  C24  114.52  3.000
 7L8  C24  N23  C22  108.14  3.000
 7L8  C27  N23  C22  114.78  3.000
 7L8  C3   N6   C7   114.17  3.000
 7L8  C9   N8   C7   119.25  3.000
 7L8  C21  O12  C7   119.50  3.000
 7L8  H33  O38  C30  110.56  3.000
 7L8  H23  C27  H22  107.82  3.000
 7L8  H23  C27  H21  107.68  3.000
 7L8  H22  C27  H21  107.21  3.000
 7L8  H23  C27  N23  113.05  3.000
 7L8  H22  C27  N23  110.09  3.000
 7L8  H21  C27  N23  110.76  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
 7L8  CONST_01  C9   C4   C5   N1    180.00   0.0  0
 7L8  CONST_02  C3   C4   C5   N1      0.00   0.0  0
 7L8  CONST_05  C3   C11  C2   N1      0.00   0.0  0
 7L8  CONST_06  C2   N1   C5   C4      0.00   0.0  0
 7L8  CONST_07  C7   N8   C9   C4      0.00   0.0  0
 7L8  CONST_08  C2   C11  C3   C4      0.00   0.0  0
 7L8  CONST_09  C7   N6   C3   C4      0.00   0.0  0
 7L8  CONST_10  C10  C2   N1   C5    180.00   0.0  0
 7L8  CONST_11  C11  C2   N1   C5      0.00   0.0  0
 7L8  CONST_13  C11  C3   C4   C5      0.00   0.0  0
 7L8  CONST_14  N6   C3   C4   C5    180.00   0.0  0
 7L8  CONST_15  C11  C3   N6   C7    180.00   0.0  0
 7L8  CONST_16  C31  C30  C29  C10     0.00   0.0  0
 7L8  CONST_17  C3   C11  C2   C10   180.00   0.0  0
 7L8  CONST_18  C31  C32  C33  C10     0.00   0.0  0
 7L8  CONST_19  C34  C32  C33  C10   180.00   0.0  0
 7L8  CONST_20  C36  C37  C33  C10   180.00   0.0  0
 7L8  CONST_23  C9   C4   C3   C11   180.00   0.0  0
 7L8  CONST_24  C30  C29  C10  C2    180.00   0.0  0
 7L8  CONST_25  C32  C33  C10  C2    180.00   0.0  0
 7L8  CONST_26  C37  C33  C10  C2      0.00   0.0  0
 7L8  CONST_27  N6   C3   C11  C2    180.00   0.0  0
 7L8  CONST_28  C32  C31  C30  C29     0.00   0.0  0
 7L8  CONST_29  C32  C33  C10  C29     0.00   0.0  0
 7L8  CONST_30  C37  C33  C10  C29   180.00   0.0  0
 7L8  CONST_31  N8   C9   C4   C3      0.00   0.0  0
 7L8  CONST_32  N8   C7   N6   C3      0.00   0.0  0
 7L8  CONST_33  C33  C10  C29  C30     0.00   0.0  0
 7L8  CONST_34  C33  C32  C31  C30     0.00   0.0  0
 7L8  CONST_35  C34  C32  C31  C30   180.00   0.0  0
 7L8  CONST_36  C37  C33  C32  C31   180.00   0.0  0
 7L8  CONST_37  C35  C34  C32  C31   180.00   0.0  0
 7L8  CONST_38  C36  C37  C33  C32     0.00   0.0  0
 7L8  CONST_39  C36  C35  C34  C32     0.00   0.0  0
 7L8  CONST_40  C35  C34  C32  C33     0.00   0.0  0
 7L8  CONST_41  C35  C36  C37  C33     0.00   0.0  0
 7L8  CONST_42  C37  C33  C32  C34     0.00   0.0  0
 7L8  CONST_43  C37  C36  C35  C34     0.00   0.0  0
 7L8  CONST_44  N6   C3   C4   C9      0.00   0.0  0
 7L8  CONST_45  N6   C7   N8   C9      0.00   0.0  0
 7L8  CONST_47  N13  C9   N8   C7    180.00   0.0  0
 7L8  CONST_48  N13  C9   C4   C3    180.00   0.0  0
 7L8  CONST_49  F28  C11  C2   N1    180.00   0.0  0
 7L8  CONST_50  F28  C11  C3   C4    180.00   0.0  0
 7L8  CONST_51  O38  C30  C29  C10   180.00   0.0  0
 7L8  CONST_52  F28  C11  C2   C10     0.00   0.0  0
 7L8  CONST_53  O12  C7   N6   C3    180.00   0.0  0
 7L8  CONST_54  O38  C30  C31  C32   180.00   0.0  0
 7L8  CONST_55  O12  C7   N8   C9    180.00   0.0  0
 7L8  CONST_56  N6   C3   C11  F28     0.00   0.0  0
 7L8  CONST_57  H29  C37  C33  C10     0.00   0.0  0
 7L8  CONST_58  H1   C5   N1   C2    180.00   0.0  0
 7L8  CONST_59  H24  C29  C10  C2      0.00   0.0  0
 7L8  CONST_60  H25  C31  C30  C29   180.00   0.0  0
 7L8  CONST_61  H1   C5   C4   C3    180.00   0.0  0
 7L8  CONST_62  H24  C29  C30  C31   180.00   0.0  0
 7L8  CONST_63  H26  C34  C32  C31     0.00   0.0  0
 7L8  CONST_64  H29  C37  C33  C32   180.00   0.0  0
 7L8  CONST_65  H27  C35  C34  C32   180.00   0.0  0
 7L8  CONST_66  H24  C29  C10  C33   180.00   0.0  0
 7L8  CONST_67  H25  C31  C32  C33   180.00   0.0  0
 7L8  CONST_68  H26  C34  C32  C33   180.00   0.0  0
 7L8  CONST_69  H28  C36  C37  C33   180.00   0.0  0
 7L8  CONST_70  H25  C31  C32  C34     0.00   0.0  0
 7L8  CONST_71  H28  C36  C35  C34   180.00   0.0  0
 7L8  CONST_72  H29  C37  C36  C35   180.00   0.0  0
 7L8  CONST_73  H26  C34  C35  C36   180.00   0.0  0
 7L8  CONST_74  H27  C35  C36  C37   180.00   0.0  0
 7L8  CONST_75  H1   C5   C4   C9      0.00   0.0  0
 7L8  Var_01    C14  N13  C9   C4    164.28  30.0  3
 7L8  Var_02    C18  N13  C9   C4    -26.70  30.0  3
 7L8  Var_03    C9   N13  C14  C15   123.53  30.0  1
 7L8  Var_04    C18  N13  C14  C15   -46.53  30.0  1
 7L8  Var_05    C17  C19  C20  C15     0.08  30.0  3
 7L8  Var_06    C14  N13  C18  C17    45.49  30.0  1
 7L8  Var_07    C9   N13  C18  C17  -124.21  30.0  1
 7L8  Var_08    C25  C24  N23  C22   -38.42  30.0  1
 7L8  Var_09    C24  C25  C26  C22   -28.12  30.0  1
 7L8  Var_10    N23  C24  C25  C26    40.42  30.0  1
 7L8  Var_11    N8   C9   N13  C14   -14.73  30.0  2
 7L8  Var_12    N8   C9   N13  C18   154.30  30.0  2
 7L8  Var_13    C27  N23  C24  C25  -167.78  30.0  1
 7L8  Var_14    H17  C19  C20  C15  -121.52  30.0  3
 7L8  Var_15    H18  C19  C20  C15   118.09  30.0  3
 7L8  Var_16    H4   C20  C19  C17  -118.09  30.0  3
 7L8  Var_17    H5   C20  C19  C17   121.34  30.0  3
 7L8  Var_18    H9   C24  N23  C22    80.12  30.0  1
 7L8  Var_19    H10  C24  N23  C22  -160.05  30.0  1
 7L8  Var_20    H19  C25  C26  C22  -149.65  30.0  1
 7L8  Var_21    H20  C25  C26  C22    89.07  30.0  1
 7L8  Var_22    H11  C26  C25  C24  -151.39  30.0  1
 7L8  Var_23    H12  C26  C25  C24    89.42  30.0  1
 7L8  Var_24    H9   C24  C25  C26   -79.58  30.0  1
 7L8  Var_25    H10  C24  C25  C26   160.15  30.0  1
 7L8  Var_26    H15  C18  N13  C14   164.57  30.0  1
 7L8  Var_27    H16  C18  N13  C14   -76.14  30.0  1
 7L8  Var_28    H13  C14  N13  C18    73.38  30.0  1
 7L8  Var_29    H14  C14  N13  C18  -169.51  30.0  1
 7L8  Var_30    H13  C14  N13  C9   -116.56  30.0  1
 7L8  Var_31    H14  C14  N13  C9      0.56  30.0  1
 7L8  Var_32    H15  C18  N13  C9     -5.13  30.0  1
 7L8  Var_33    H16  C18  N13  C9    114.15  30.0  1
 7L8  Var_34    H19  C25  C24  N23   162.03  30.0  1
 7L8  Var_35    H20  C25  C24  N23   -77.33  30.0  1
 7L8  Var_36    C22  C21  O12  C7    174.11  30.0  3
 7L8  Var_37    N8   C7   O12  C21     3.89  30.0  1
 7L8  Var_38    N6   C7   O12  C21  -177.44  30.0  1
 7L8  Var_39    H21  C27  N23  C22    57.47  30.0  3
 7L8  Var_40    H22  C27  N23  C22   175.88  30.0  3
 7L8  Var_41    H23  C27  N23  C22   -63.48  30.0  3
 7L8  Var_42    H21  C27  N23  C24  -176.56  30.0  3
 7L8  Var_43    H22  C27  N23  C24   -58.16  30.0  3
 7L8  Var_44    H23  C27  N23  C24    62.49  30.0  3
 7L8  Var_45    H9   C24  N23  C27   -49.23  30.0  1
 7L8  Var_46    H10  C24  N23  C27    70.59  30.0  1
 7L8  Var_47    H6   C21  O12  C7    -65.29  30.0  3
 7L8  Var_48    H7   C21  O12  C7     53.21  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
 7L8  chir_01  C15  C14  N16  C20  positiv
 7L8  chir_02  C17  N16  C19  C18  negativ
 7L8  chir_03  C22  N23  C21  C26  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
 7L8  plan-1  N1   0.020
 7L8  plan-1  C4   0.020
 7L8  plan-1  C5   0.020
 7L8  plan-1  C7   0.020
 7L8  plan-1  C10  0.020
 7L8  plan-1  C11  0.020
 7L8  plan-1  C2   0.020
 7L8  plan-1  C3   0.020
 7L8  plan-1  C9   0.020
 7L8  plan-1  F28  0.020
 7L8  plan-1  N13  0.020
 7L8  plan-1  N6   0.020
 7L8  plan-1  N8   0.020
 7L8  plan-1  O12  0.020
 7L8  plan-1  H1   0.020
 7L8  plan-2  C10  0.020
 7L8  plan-2  C2   0.020
 7L8  plan-2  C29  0.020
 7L8  plan-2  C30  0.020
 7L8  plan-2  C31  0.020
 7L8  plan-2  C32  0.020
 7L8  plan-2  C33  0.020
 7L8  plan-2  C34  0.020
 7L8  plan-2  C35  0.020
 7L8  plan-2  C36  0.020
 7L8  plan-2  C37  0.020
 7L8  plan-2  O38  0.020
 7L8  plan-2  H24  0.020
 7L8  plan-2  H25  0.020
 7L8  plan-2  H26  0.020
 7L8  plan-2  H27  0.020
 7L8  plan-2  H28  0.020
 7L8  plan-2  H29  0.020

