# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 17:14:10 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5
#
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
 J3P  J3P  '(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid'  ligand  73  41  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J3P
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
 J3P  C10  C  CR6    0   0.075  -1.8987   1.4024   0.4365
 J3P  C13  C  CR16   0  -0.320  -2.7196  -1.3806   1.6488
 J3P  C15  C  CR6    0   0.360  -2.6102  -3.7172   1.0714
 J3P  C17  C  CH2    0  -0.188  -2.7150  -5.9834   0.3789
 J3P  C20  C  CR6    0   0.003  -1.5482  -3.4617   0.1991
 J3P  C21  C  CR16   0  -0.340  -1.0965  -2.1541   0.0760
 J3P  C24  C  CR5    0  -0.195   2.3347   1.3326   0.5109
 J3P  C28  C  CH2    0  -0.395   5.5082  -0.2494   1.1758
 J3P  C01  C  CH3    0  -0.670  -5.4400   0.5110  -1.8299
 J3P  C03  C  CH3    0  -0.672  -3.0517   0.1275  -2.5121
 J3P  C04  C  CH3    0  -0.658  -4.2661   2.1639  -3.2882
 J3P  O05  O  O2     0  -0.489  -3.6664   1.9799  -1.0463
 J3P  C06  C  CH1    0  -0.241  -3.3867   1.3534   0.1797
 J3P  C07  C  C      0   0.406  -4.2170   1.9675   1.3405
 J3P  O08  O  O      0  -0.583  -5.2143   2.6408   1.0421
 J3P  O09  O  OC    -1  -0.589  -3.8139   1.6795   2.4864
 J3P  C11  C  CR6    0   0.113  -1.1254   0.2728   0.6138
 J3P  C12  C  CR6    0   0.017  -1.6736  -1.0940   0.7701
 J3P  C14  C  CR16   0  -0.347  -3.1830  -2.6751   1.7974
 J3P  O16  O  O2     0  -0.482  -3.1137  -4.9533   1.2771
 J3P  C18  C  CH2    0  -0.492  -1.2338  -5.9261   0.0748
 J3P  C19  C  CH2    0  -0.479  -0.9031  -4.5860  -0.5659
 J3P  N22  N  N      0  -0.448   0.2270   0.3094   0.6196
 J3P  C23  C  CR6    0   0.141   0.8753   1.4412   0.5515
 J3P  C25  C  CR15   0  -0.102   3.3083   2.1031  -0.1601
 J3P  N26  N  N      0  -0.270   4.5190   1.6136   0.0162
 J3P  N27  N  NR5    0  -0.266   4.3574   0.5447   0.7906
 J3P  C29  C  CR6    0   0.131   6.1531  -0.9088  -0.0131
 J3P  C30  C  CR16   0  -0.289   5.5965  -2.0588  -0.5667
 J3P  C31  C  CR16   0  -0.242   6.1757  -2.6568  -1.6767
 J3P  C32  C  CR16   0  -0.262   7.3210  -2.1101  -2.2434
 J3P  C33  C  CR16   0  -0.243   7.8821  -0.9647  -1.6954
 J3P  C34  C  CR16   0  -0.294   7.2981  -0.3668  -0.5858
 J3P  C35  C  CR15   0   0.065   3.0737   0.3246   1.1026
 J3P  C36  C  CR6    0   0.009   0.1886   2.6919   0.5294
 J3P  C37  C  C1     0  -0.343   0.8533   3.9348   0.6358
 J3P  C38  C  C1     0  -0.260   0.1558   5.1098   0.5868
 J3P  C39  C  C1     0  -0.245  -1.2414   5.0846   0.4255
 J3P  C40  C  C1     0  -0.320  -1.9151   3.8964   0.3472
 J3P  C41  C  CR6    0   0.235  -1.2252   2.6588   0.4209
 J3P  H1   H  HCR6   0   0.275  -3.1648  -0.5837   2.2319
 J3P  H2   H  HCH2   0   0.246  -2.9905  -6.9207   0.8611
 J3P  H3   H  HCH2   0   0.222  -3.2950  -5.9014  -0.5478
 J3P  H4   H  HCR6   0   0.240  -0.2625  -1.9588  -0.5887
 J3P  H5   H  HCH2   0   0.286   6.2169   0.3982   1.6923
 J3P  H6   H  HCH2   0   0.284   5.1593  -0.9925   1.8915
 J3P  H7   H  HCH3   0   0.226  -5.8421   0.0281  -2.7215
 J3P  H8   H  HCH3   0   0.222  -5.3503  -0.2594  -1.0616
 J3P  H9   H  HCH3   0   0.233  -6.1620   1.2509  -1.4833
 J3P  H10  H  HCH3   0   0.227  -3.3421  -0.3833  -3.4317
 J3P  H11  H  HCH3   0   0.228  -2.0763   0.5884  -2.6772
 J3P  H12  H  HCH3   0   0.232  -2.9348  -0.6373  -1.7422
 J3P  H13  H  HCH3   0   0.227  -5.0021   2.9317  -3.0434
 J3P  H14  H  HCH3   0   0.227  -3.3211   2.6582  -3.5204
 J3P  H15  H  HCH3   0   0.217  -4.6063   1.6503  -4.1874
 J3P  H16  H  HCH1   0   0.244  -3.6868   0.2998   0.1506
 J3P  H18  H  HCR6   0   0.254  -3.9909  -2.8866   2.4874
 J3P  H19  H  HCH2   0   0.242  -0.6628  -6.0632   0.9967
 J3P  H20  H  HCH2   0   0.252  -0.9738  -6.7498  -0.5913
 J3P  H21  H  HCH2   0   0.249  -1.2538  -4.5781  -1.6023
 J3P  H22  H  HCH2   0   0.255   0.1772  -4.4341  -0.6082
 J3P  H23  H  HCR5   0   0.267   3.1662   2.9727  -0.7837
 J3P  H24  H  HCR6   0   0.254   4.7068  -2.4942  -0.1258
 J3P  H25  H  HCR6   0   0.258   5.7369  -3.5526  -2.0965
 J3P  H26  H  HCR6   0   0.258   7.7762  -2.5790  -3.1062
 J3P  H27  H  HCR6   0   0.258   8.7747  -0.5350  -2.1313
 J3P  H28  H  HCR6   0   0.255   7.7395   0.5273  -0.1618
 J3P  H29  H  HCR5   0   0.293   2.7660  -0.5051   1.7180
 J3P  H30  H  H      0   0.261   1.9230   3.9623   0.7837
 J3P  H31  H  H      0   0.260   0.6745   6.0547   0.6798
 J3P  H32  H  H      0   0.260  -1.7921   6.0153   0.3768
 J3P  H33  H  H      0   0.259  -2.9885   3.9174   0.2370
 J3P  C02  C  CT     0   0.200  -4.0981   1.1773  -2.1381

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
 J3P  C18  C19  single    1.522  0.020  1.522
 J3P  C18  C17  single    1.513  0.020  1.513
 J3P  C19  C20  single    1.505  0.020  1.505
 J3P  O08  C07  deloc     1.240  0.020  1.240
 J3P  O09  C07  deloc     1.248  0.020  1.248
 J3P  C17  O16  single    1.424  0.020  1.424
 J3P  C07  C06  single    1.554  0.020  1.554
 J3P  C20  C21  aromatic  1.389  0.020  1.389
 J3P  C20  C15  aromatic  1.398  0.020  1.398
 J3P  C21  C12  aromatic  1.392  0.020  1.392
 J3P  C31  C30  aromatic  1.387  0.020  1.387
 J3P  C31  C32  aromatic  1.390  0.020  1.390
 J3P  C30  C29  aromatic  1.392  0.020  1.392
 J3P  C32  C33  aromatic  1.388  0.020  1.388
 J3P  O16  C15  single    1.351  0.020  1.351
 J3P  C15  C14  aromatic  1.393  0.020  1.393
 J3P  C06  C10  single    1.511  0.020  1.511
 J3P  C06  O05  single    1.405  0.020  1.405
 J3P  C12  C11  single    1.481  0.020  1.481
 J3P  C12  C13  aromatic  1.396  0.020  1.396
 J3P  C29  C28  single    1.505  0.020  1.505
 J3P  C29  C34  aromatic  1.390  0.020  1.390
 J3P  C10  C11  aromatic  1.380  0.020  1.380
 J3P  C10  C41  aromatic  1.426  0.020  1.426
 J3P  C11  N22  aromatic  1.353  0.020  1.353
 J3P  C40  C41  aromatic  1.419  0.020  1.419
 J3P  C40  C39  aromatic  1.368  0.020  1.368
 J3P  C41  C36  aromatic  1.418  0.020  1.418
 J3P  C35  N27  aromatic  1.339  0.020  1.339
 J3P  C35  C24  aromatic  1.383  0.020  1.383
 J3P  C28  N27  single    1.450  0.020  1.450
 J3P  C39  C38  aromatic  1.407  0.020  1.407
 J3P  N22  C23  aromatic  1.306  0.020  1.306
 J3P  C36  C23  aromatic  1.427  0.020  1.427
 J3P  C36  C37  aromatic  1.413  0.020  1.413
 J3P  C33  C34  aromatic  1.389  0.020  1.389
 J3P  C23  C24  single    1.464  0.020  1.464
 J3P  C38  C37  aromatic  1.367  0.020  1.367
 J3P  N27  N26  aromatic  1.330  0.020  1.330
 J3P  O05  C02  single    1.422  0.020  1.422
 J3P  C24  C25  aromatic  1.411  0.020  1.411
 J3P  C14  C13  aromatic  1.383  0.020  1.383
 J3P  N26  C25  aromatic  1.318  0.020  1.318
 J3P  C01  C02  single    1.530  0.020  1.530
 J3P  C02  C04  single    1.525  0.020  1.525
 J3P  C02  C03  single    1.529  0.020  1.529
 J3P  C13  H1   single    0.930  0.020  1.080
 J3P  C17  H2   single    0.970  0.020  1.090
 J3P  C17  H3   single    0.970  0.020  1.090
 J3P  C21  H4   single    0.930  0.020  1.080
 J3P  C28  H5   single    0.970  0.020  1.090
 J3P  C28  H6   single    0.970  0.020  1.090
 J3P  C01  H7   single    0.970  0.020  1.090
 J3P  C01  H8   single    0.970  0.020  1.090
 J3P  C01  H9   single    0.970  0.020  1.090
 J3P  C03  H10  single    0.970  0.020  1.090
 J3P  C03  H11  single    0.970  0.020  1.090
 J3P  C03  H12  single    0.970  0.020  1.090
 J3P  C04  H13  single    0.970  0.020  1.090
 J3P  C04  H14  single    0.970  0.020  1.090
 J3P  C04  H15  single    0.970  0.020  1.090
 J3P  C06  H16  single    0.970  0.020  1.090
 J3P  C14  H18  single    0.930  0.020  1.080
 J3P  C18  H19  single    0.970  0.020  1.090
 J3P  C18  H20  single    0.970  0.020  1.090
 J3P  C19  H21  single    0.970  0.020  1.090
 J3P  C19  H22  single    0.970  0.020  1.090
 J3P  C25  H23  single    0.930  0.020  1.080
 J3P  C30  H24  single    0.930  0.020  1.080
 J3P  C31  H25  single    0.930  0.020  1.080
 J3P  C32  H26  single    0.930  0.020  1.080
 J3P  C33  H27  single    0.930  0.020  1.080
 J3P  C34  H28  single    0.930  0.020  1.080
 J3P  C35  H29  single    0.930  0.020  1.080
 J3P  C37  H30  single    0.930  0.020  1.080
 J3P  C38  H31  single    0.930  0.020  1.080
 J3P  C39  H32  single    0.930  0.020  1.080
 J3P  C40  H33  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
 J3P  C41  C10  C11  117.26  3.000
 J3P  C41  C10  C06  119.47  3.000
 J3P  C11  C10  C06  123.16  3.000
 J3P  H1   C13  C14  119.54  3.000
 J3P  H1   C13  C12  119.72  3.000
 J3P  C14  C13  C12  120.73  3.000
 J3P  O16  C15  C14  116.87  3.000
 J3P  C14  C15  C20  120.06  3.000
 J3P  O16  C15  C20  123.07  3.000
 J3P  H3   C17  H2   107.74  3.000
 J3P  H3   C17  C18  110.19  3.000
 J3P  H2   C17  C18  111.66  3.000
 J3P  H3   C17  O16  109.33  3.000
 J3P  H2   C17  O16  105.81  3.000
 J3P  C18  C17  O16  111.93  3.000
 J3P  C19  C20  C21  121.25  3.000
 J3P  C21  C20  C15  118.33  3.000
 J3P  C19  C20  C15  120.42  3.000
 J3P  H4   C21  C12  119.16  3.000
 J3P  H4   C21  C20  118.30  3.000
 J3P  C12  C21  C20  122.54  3.000
 J3P  C35  C24  C25  103.46  3.000
 J3P  C25  C24  C23  131.33  3.000
 J3P  C35  C24  C23  125.09  3.000
 J3P  H6   C28  H5   107.59  3.000
 J3P  H6   C28  C29  110.95  3.000
 J3P  H5   C28  C29  110.86  3.000
 J3P  H6   C28  N27  107.09  3.000
 J3P  H5   C28  N27  108.45  3.000
 J3P  C29  C28  N27  111.73  3.000
 J3P  H9   C01  H8   108.03  3.000
 J3P  H9   C01  H7   108.43  3.000
 J3P  H8   C01  H7   107.04  3.000
 J3P  H9   C01  C02  110.45  3.000
 J3P  H8   C01  C02  112.15  3.000
 J3P  H7   C01  C02  110.58  3.000
 J3P  H12  C03  H11  107.87  3.000
 J3P  H12  C03  H10  107.15  3.000
 J3P  H11  C03  H10  107.94  3.000
 J3P  H12  C03  C02  112.45  3.000
 J3P  H11  C03  C02  111.03  3.000
 J3P  H10  C03  C02  110.21  3.000
 J3P  H15  C04  H14  107.94  3.000
 J3P  H15  C04  H13  107.83  3.000
 J3P  H14  C04  H13  108.25  3.000
 J3P  H15  C04  C02  110.59  3.000
 J3P  H14  C04  C02  110.99  3.000
 J3P  H13  C04  C02  111.12  3.000
 J3P  C06  O05  C02  118.60  3.000
 J3P  H16  C06  C07  104.68  3.000
 J3P  H16  C06  O05  110.55  3.000
 J3P  C07  C06  O05  111.68  3.000
 J3P  H16  C06  C10  107.78  3.000
 J3P  O05  C06  C10  109.26  3.000
 J3P  C07  C06  C10  112.74  3.000
 J3P  O09  C07  O08  127.30  3.000
 J3P  O09  C07  C06  114.96  3.000
 J3P  O08  C07  C06  117.69  3.000
 J3P  N22  C11  C12  113.24  3.000
 J3P  N22  C11  C10  122.58  3.000
 J3P  C12  C11  C10  124.16  3.000
 J3P  C11  C12  C21  119.78  3.000
 J3P  C11  C12  C13  122.23  3.000
 J3P  C21  C12  C13  117.91  3.000
 J3P  H18  C14  C15  119.51  3.000
 J3P  H18  C14  C13  120.07  3.000
 J3P  C15  C14  C13  120.42  3.000
 J3P  C17  O16  C15  117.50  3.000
 J3P  H20  C18  H19  107.20  3.000
 J3P  H20  C18  C19  110.86  3.000
 J3P  H19  C18  C19  110.61  3.000
 J3P  H20  C18  C17  109.11  3.000
 J3P  H19  C18  C17  109.70  3.000
 J3P  C19  C18  C17  109.31  3.000
 J3P  H22  C19  H21  106.23  3.000
 J3P  H22  C19  C18  110.73  3.000
 J3P  H21  C19  C18  109.60  3.000
 J3P  H22  C19  C20  109.87  3.000
 J3P  H21  C19  C20  109.80  3.000
 J3P  C18  C19  C20  110.53  3.000
 J3P  C23  N22  C11  121.29  3.000
 J3P  C36  C23  N22  121.43  3.000
 J3P  C36  C23  C24  122.98  3.000
 J3P  N22  C23  C24  115.59  3.000
 J3P  H23  C25  N26  119.83  3.000
 J3P  H23  C25  C24  128.59  3.000
 J3P  N26  C25  C24  111.55  3.000
 J3P  N27  N26  C25  105.36  3.000
 J3P  C35  N27  N26  112.59  3.000
 J3P  N26  N27  C28  119.89  3.000
 J3P  C35  N27  C28  127.50  3.000
 J3P  C34  C29  C30  119.17  3.000
 J3P  C34  C29  C28  120.50  3.000
 J3P  C30  C29  C28  120.32  3.000
 J3P  H24  C30  C31  119.66  3.000
 J3P  H24  C30  C29  119.87  3.000
 J3P  C31  C30  C29  120.47  3.000
 J3P  H25  C31  C32  120.10  3.000
 J3P  H25  C31  C30  119.85  3.000
 J3P  C32  C31  C30  120.05  3.000
 J3P  H26  C32  C33  120.15  3.000
 J3P  H26  C32  C31  120.08  3.000
 J3P  C33  C32  C31  119.78  3.000
 J3P  H27  C33  C34  119.84  3.000
 J3P  H27  C33  C32  120.13  3.000
 J3P  C34  C33  C32  120.04  3.000
 J3P  H28  C34  C33  119.76  3.000
 J3P  H28  C34  C29  119.74  3.000
 J3P  C33  C34  C29  120.49  3.000
 J3P  H29  C35  N27  122.21  3.000
 J3P  H29  C35  C24  130.76  3.000
 J3P  N27  C35  C24  107.03  3.000
 J3P  C41  C36  C37  119.67  3.000
 J3P  C37  C36  C23  122.90  3.000
 J3P  C41  C36  C23  117.41  3.000
 J3P  H30  C37  C38  119.22  3.000
 J3P  H30  C37  C36  119.89  3.000
 J3P  C38  C37  C36  120.87  3.000
 J3P  H31  C38  C39  120.11  3.000
 J3P  H31  C38  C37  120.19  3.000
 J3P  C39  C38  C37  119.70  3.000
 J3P  H32  C39  C40  119.58  3.000
 J3P  H32  C39  C38  119.68  3.000
 J3P  C40  C39  C38  120.74  3.000
 J3P  H33  C40  C41  120.39  3.000
 J3P  H33  C40  C39  118.60  3.000
 J3P  C41  C40  C39  121.01  3.000
 J3P  C40  C41  C36  117.92  3.000
 J3P  C36  C41  C10  119.38  3.000
 J3P  C40  C41  C10  122.66  3.000
 J3P  O05  C02  C04  104.32  3.000
 J3P  C04  C02  C03  109.59  3.000
 J3P  O05  C02  C03  111.57  3.000
 J3P  C03  C02  C01  110.53  3.000
 J3P  C04  C02  C01  109.71  3.000
 J3P  O05  C02  C01  110.95  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
 J3P  CONST_03  C23  N22  C11  C10    0.00   0.0  0
 J3P  CONST_04  C39  C40  C41  C10  180.00   0.0  0
 J3P  CONST_05  C23  C36  C41  C10    0.00   0.0  0
 J3P  CONST_06  C37  C36  C41  C10  180.00   0.0  0
 J3P  CONST_07  C20  C21  C12  C13    0.00   0.0  0
 J3P  CONST_09  C20  C15  C14  C13    0.00   0.0  0
 J3P  CONST_10  C12  C21  C20  C15    0.00   0.0  0
 J3P  CONST_11  C12  C13  C14  C15    0.00   0.0  0
 J3P  CONST_12  C11  C12  C21  C20  180.00   0.0  0
 J3P  CONST_13  C14  C15  C20  C21    0.00   0.0  0
 J3P  CONST_15  C14  C13  C12  C21    0.00   0.0  0
 J3P  CONST_16  N26  N27  C35  C24    0.00   0.0  0
 J3P  CONST_17  C11  N22  C23  C24  180.00   0.0  0
 J3P  CONST_18  C41  C36  C23  C24  180.00   0.0  0
 J3P  CONST_19  C37  C36  C23  C24    0.00   0.0  0
 J3P  CONST_20  N27  N26  C25  C24    0.00   0.0  0
 J3P  CONST_21  C14  C13  C12  C11  180.00   0.0  0
 J3P  CONST_22  C40  C41  C10  C11  180.00   0.0  0
 J3P  CONST_23  C36  C41  C10  C11    0.00   0.0  0
 J3P  CONST_24  C36  C23  N22  C11    0.00   0.0  0
 J3P  CONST_25  C41  C10  C11  C12  180.00   0.0  0
 J3P  CONST_26  C23  N22  C11  C12  180.00   0.0  0
 J3P  CONST_27  C41  C10  C11  N22    0.00   0.0  0
 J3P  CONST_28  C41  C36  C23  N22    0.00   0.0  0
 J3P  CONST_29  C37  C36  C23  N22  180.00   0.0  0
 J3P  CONST_32  C40  C41  C36  C23  180.00   0.0  0
 J3P  CONST_33  C38  C37  C36  C23  180.00   0.0  0
 J3P  CONST_34  N27  C35  C24  C23  180.00   0.0  0
 J3P  CONST_35  N26  C25  C24  C23  180.00   0.0  0
 J3P  CONST_36  N27  C35  C24  C25    0.00   0.0  0
 J3P  CONST_38  C35  N27  N26  C25    0.00   0.0  0
 J3P  CONST_39  C35  C24  C25  N26    0.00   0.0  0
 J3P  CONST_40  C32  C31  C30  C29    0.00   0.0  0
 J3P  CONST_41  C32  C33  C34  C29    0.00   0.0  0
 J3P  CONST_42  C33  C32  C31  C30    0.00   0.0  0
 J3P  CONST_43  C33  C34  C29  C30    0.00   0.0  0
 J3P  CONST_44  C34  C29  C30  C31    0.00   0.0  0
 J3P  CONST_45  C34  C33  C32  C31    0.00   0.0  0
 J3P  CONST_47  C39  C40  C41  C36    0.00   0.0  0
 J3P  CONST_48  C39  C38  C37  C36    0.00   0.0  0
 J3P  CONST_49  C40  C41  C36  C37    0.00   0.0  0
 J3P  CONST_50  C40  C39  C38  C37    0.00   0.0  0
 J3P  CONST_51  C41  C40  C39  C38    0.00   0.0  0
 J3P  CONST_52  C41  C36  C37  C38    0.00   0.0  0
 J3P  CONST_53  C28  N27  C35  C24  180.00   0.0  0
 J3P  CONST_54  C31  C30  C29  C28  180.00   0.0  0
 J3P  CONST_55  C33  C34  C29  C28  180.00   0.0  0
 J3P  CONST_56  C25  N26  N27  C28  180.00   0.0  0
 J3P  CONST_57  C12  C11  C10  C06    0.00   0.0  0
 J3P  CONST_58  N22  C11  C10  C06  180.00   0.0  0
 J3P  CONST_59  C40  C41  C10  C06    0.00   0.0  0
 J3P  CONST_60  C36  C41  C10  C06  180.00   0.0  0
 J3P  CONST_61  H33  C40  C41  C10    0.00   0.0  0
 J3P  CONST_62  H4   C21  C12  C13  180.00   0.0  0
 J3P  CONST_63  H1   C13  C14  C15  180.00   0.0  0
 J3P  CONST_64  H18  C14  C15  C20  180.00   0.0  0
 J3P  CONST_65  H30  C37  C36  C23    0.00   0.0  0
 J3P  CONST_66  H29  C35  C24  C23    0.00   0.0  0
 J3P  CONST_67  H23  C25  C24  C23    0.00   0.0  0
 J3P  CONST_68  H25  C31  C30  C29  180.00   0.0  0
 J3P  CONST_69  H27  C33  C34  C29  180.00   0.0  0
 J3P  CONST_70  H26  C32  C31  C30  180.00   0.0  0
 J3P  CONST_71  H28  C34  C29  C30  180.00   0.0  0
 J3P  CONST_72  H24  C30  C31  C32  180.00   0.0  0
 J3P  CONST_73  H31  C38  C37  C36  180.00   0.0  0
 J3P  CONST_74  H32  C39  C38  C37  180.00   0.0  0
 J3P  Var_01    C18  C19  C20  C15  -18.40  30.0  1
 J3P  Var_02    C18  C17  O16  C15   42.90  30.0  1
 J3P  Var_03    C20  C19  C18  C17   46.41  30.0  1
 J3P  Var_04    C20  C15  O16  C17  -12.35  30.0  1
 J3P  Var_05    C19  C18  C17  O16  -60.27  30.0  1
 J3P  Var_06    C29  C28  N27  N26  -64.69  30.0  2
 J3P  Var_07    C30  C29  C28  N27  -78.67  30.0  2
 J3P  Var_08    H13  C04  C02  C01   59.03  30.0  3
 J3P  Var_09    H10  C03  C02  C01   63.75  30.0  3
 J3P  Var_10    H7   C01  C02  C03  -64.68  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
 J3P  chir_01  C06  C07  C10  O05  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
 J3P  plan-1  C24  0.020
 J3P  plan-1  C28  0.020
 J3P  plan-1  C23  0.020
 J3P  plan-1  C25  0.020
 J3P  plan-1  N26  0.020
 J3P  plan-1  N27  0.020
 J3P  plan-1  C35  0.020
 J3P  plan-1  H23  0.020
 J3P  plan-1  H29  0.020
 J3P  plan-2  C28  0.020
 J3P  plan-2  C29  0.020
 J3P  plan-2  C30  0.020
 J3P  plan-2  C31  0.020
 J3P  plan-2  C32  0.020
 J3P  plan-2  C33  0.020
 J3P  plan-2  C34  0.020
 J3P  plan-2  H24  0.020
 J3P  plan-2  H25  0.020
 J3P  plan-2  H26  0.020
 J3P  plan-2  H27  0.020
 J3P  plan-2  H28  0.020
 J3P  plan-3  C13  0.020
 J3P  plan-3  C15  0.020
 J3P  plan-3  C20  0.020
 J3P  plan-3  C21  0.020
 J3P  plan-3  C11  0.020
 J3P  plan-3  C12  0.020
 J3P  plan-3  C14  0.020
 J3P  plan-3  O16  0.020
 J3P  plan-3  C19  0.020
 J3P  plan-3  H1   0.020
 J3P  plan-3  H4   0.020
 J3P  plan-3  H18  0.020
 J3P  plan-4  C10  0.020
 J3P  plan-4  C24  0.020
 J3P  plan-4  C06  0.020
 J3P  plan-4  C11  0.020
 J3P  plan-4  C12  0.020
 J3P  plan-4  N22  0.020
 J3P  plan-4  C23  0.020
 J3P  plan-4  C36  0.020
 J3P  plan-4  C37  0.020
 J3P  plan-4  C38  0.020
 J3P  plan-4  C39  0.020
 J3P  plan-4  C40  0.020
 J3P  plan-4  C41  0.020
 J3P  plan-4  H30  0.020
 J3P  plan-4  H31  0.020
 J3P  plan-4  H32  0.020
 J3P  plan-4  H33  0.020
 J3P  plan-5  C06  0.020
 J3P  plan-5  C07  0.020
 J3P  plan-5  O08  0.020
 J3P  plan-5  O09  0.020

