# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:23:32 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  74  41  .  2022-07-25  2022-11-17
;
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   0.048  -1.8483   1.4372   0.4268
 J3P  C13  C  CR16  0  -0.314  -2.6564  -1.3562   1.7031
 J3P  C15  C  CR6   0   0.365  -2.6205  -3.6705   1.0389
 J3P  C17  C  CH2   0  -0.189  -2.8027  -5.9040   0.2632
 J3P  C20  C  CR6   0   0.004  -1.5829  -3.4052   0.1398
 J3P  C21  C  CR16  0  -0.332  -1.1110  -2.1035   0.0430
 J3P  C24  C  CR5   0  -0.198   2.3737   1.3523   0.5356
 J3P  C28  C  CH2   0  -0.396   5.5321  -0.2456   1.2319
 J3P  C01  C  CH3   0  -0.669  -5.4800   0.4710  -1.7229
 J3P  C03  C  CH3   0  -0.674  -3.1125   0.0297  -2.4363
 J3P  C04  C  CH3   0  -0.658  -4.3189   2.0499  -3.2725
 J3P  O05  O  O2    0  -0.483  -3.6734   1.9531  -1.0367
 J3P  C06  C  CH1   0  -0.228  -3.3403   1.3774   0.1875
 J3P  C07  C  C     0   0.542  -4.1650   2.0577   1.2803
 J3P  O08  O  O     0  -0.422  -5.1984   2.6375   1.0806
 J3P  O09  O  OH1   0  -0.583  -3.6282   1.8864   2.4797
 J3P  C11  C  CR6   0   0.140  -1.0867   0.3057   0.6311
 J3P  C12  C  CR6   0   0.012  -1.6439  -1.0569   0.7911
 J3P  C14  C  CR16  0  -0.341  -3.1413  -2.6455   1.8255
 J3P  O16  O  O2    0  -0.480  -3.1465  -4.8998   1.2134
 J3P  C18  C  CH2   0  -0.494  -1.3313  -5.8700  -0.0870
 J3P  C19  C  CH2   0  -0.479  -0.9865  -4.5138  -0.6849
 J3P  N22  N  N     0  -0.449   0.2645   0.3365   0.6424
 J3P  C23  C  CR6   0   0.155   0.9165   1.4662   0.5629
 J3P  C25  C  CR15  0  -0.099   3.3570   2.1167  -0.1290
 J3P  N26  N  N     0  -0.268   4.5623   1.6205   0.0594
 J3P  N27  N  NR5   0  -0.265   4.3882   0.5542   0.8356
 J3P  C29  C  CR6   0   0.130   6.1819  -0.9094   0.0483
 J3P  C30  C  CR16  0  -0.289   5.6445  -2.0779  -0.4846
 J3P  C31  C  CR16  0  -0.242   6.2269  -2.6794  -1.5912
 J3P  C32  C  CR16  0  -0.262   7.3557  -2.1171  -2.1751
 J3P  C33  C  CR16  0  -0.243   7.8975  -0.9527  -1.6477
 J3P  C34  C  CR16  0  -0.292   7.3108  -0.3517  -0.5415
 J3P  C35  C  CR15  0   0.071   3.1019   0.3408   1.1360
 J3P  C36  C  CR66  0   0.010   0.2354   2.7202   0.5099
 J3P  C37  C  CR16  0  -0.339   0.9048   3.9602   0.6040
 J3P  C38  C  CR16  0  -0.258   0.2166   5.1382   0.5083
 J3P  C39  C  CR16  0  -0.237  -1.1738   5.1168   0.3032
 J3P  C40  C  CR16  0  -0.330  -1.8535   3.9306   0.2407
 J3P  C41  C  CR66  0   0.257  -1.1760   2.6931   0.3767
 J3P  H1   H  HCR6  0   0.265  -3.0589  -0.5863   2.3479
 J3P  H2   H  HCH2  0   0.248  -3.0861  -6.8521   0.7185
 J3P  H3   H  HCH2  0   0.224  -3.4103  -5.7711  -0.6392
 J3P  H4   H  HCR6  0   0.246  -0.3001  -1.9007  -0.6475
 J3P  H5   H  HCH2  0   0.287   6.2391   0.3997   1.7533
 J3P  H6   H  HCH2  0   0.285   5.1727  -0.9857   1.9453
 J3P  H7   H  HCH3  0   0.236  -5.8798  -0.0836  -2.5724
 J3P  H8   H  HCH3  0   0.226  -5.3904  -0.2367  -0.8961
 J3P  H9   H  HCH3  0   0.238  -6.2070   1.2346  -1.4444
 J3P  H10  H  HCH3  0   0.238  -3.4138  -0.4925  -3.3453
 J3P  H11  H  HCH3  0   0.236  -2.1276   0.4655  -2.6103
 J3P  H12  H  HCH3  0   0.234  -3.0155  -0.7252  -1.6539
 J3P  H13  H  HCH3  0   0.232  -5.0270   2.8454  -3.0351
 J3P  H14  H  HCH3  0   0.233  -3.3702   2.5073  -3.5579
 J3P  H15  H  HCH3  0   0.224  -4.7036   1.5069  -4.1353
 J3P  H16  H  HCH1  0   0.285  -3.6510   0.3247   0.2392
 J3P  H17  H  HOH1  0   0.487  -4.2048   2.2641   3.1618
 J3P  H18  H  HCR6  0   0.260  -3.9237  -2.8648   2.5414
 J3P  H19  H  HCH2  0   0.244  -0.7346  -6.0595   0.8090
 J3P  H20  H  HCH2  0   0.254  -1.1145  -6.6718  -0.7939
 J3P  H21  H  HCH2  0   0.252  -1.3648  -4.4554  -1.7099
 J3P  H22  H  HCH2  0   0.258   0.0953  -4.3842  -0.7513
 J3P  H23  H  HCR5  0   0.270   3.2258   2.9839  -0.7580
 J3P  H24  H  HCR6  0   0.254   4.7677  -2.5250  -0.0301
 J3P  H25  H  HCR6  0   0.258   5.8034  -3.5900  -1.9947
 J3P  H26  H  HCR6  0   0.259   7.8134  -2.5885  -3.0352
 J3P  H27  H  HCR6  0   0.258   8.7773  -0.5109  -2.0973
 J3P  H28  H  HCR6  0   0.255   7.7371   0.5571  -0.1337
 J3P  H29  H  HCR5  0   0.296   2.7841  -0.4851   1.7513
 J3P  H30  H  HCR6  0   0.266   1.9703   3.9846   0.7790
 J3P  H31  H  HCR6  0   0.265   0.7382   6.0820   0.5927
 J3P  H32  H  HCR6  0   0.267  -1.7165   6.0479   0.2047
 J3P  H33  H  HCR6  0   0.258  -2.9200   3.9645   0.0777
 J3P  C02  C  CT    0   0.185  -4.1403   1.1044  -2.0921

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  double    1.202  0.020  1.202
 J3P  O09  C07  single    1.325  0.020  1.325
 J3P  C17  O16  single    1.425  0.020  1.425
 J3P  C07  C06  single    1.529  0.020  1.529
 J3P  C20  C21  aromatic  1.388  0.020  1.388
 J3P  C20  C15  aromatic  1.398  0.020  1.398
 J3P  C21  C12  aromatic  1.392  0.020  1.392
 J3P  C31  C30  aromatic  1.388  0.020  1.388
 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    1.348  0.020  1.348
 J3P  C15  C14  aromatic  1.393  0.020  1.393
 J3P  C06  C10  single    1.512  0.020  1.512
 J3P  C06  O05  single    1.393  0.020  1.393
 J3P  C12  C11  single    1.481  0.020  1.481
 J3P  C12  C13  aromatic  1.395  0.020  1.395
 J3P  C29  C28  single    1.505  0.020  1.505
 J3P  C29  C34  aromatic  1.390  0.020  1.390
 J3P  C10  C11  aromatic  1.379  0.020  1.379
 J3P  C10  C41  aromatic  1.425  0.020  1.425
 J3P  C11  N22  aromatic  1.352  0.020  1.352
 J3P  C40  C41  aromatic  1.417  0.020  1.417
 J3P  C40  C39  aromatic  1.369  0.020  1.369
 J3P  C41  C36  aromatic  1.418  0.020  1.418
 J3P  C35  N27  aromatic  1.338  0.020  1.338
 J3P  C35  C24  aromatic  1.383  0.020  1.383
 J3P  C28  N27  single    1.451  0.020  1.451
 J3P  C39  C38  aromatic  1.406  0.020  1.406
 J3P  N22  C23  aromatic  1.307  0.020  1.307
 J3P  C36  C23  aromatic  1.428  0.020  1.428
 J3P  C36  C37  aromatic  1.412  0.020  1.412
 J3P  C33  C34  aromatic  1.389  0.020  1.389
 J3P  C23  C24  single    1.462  0.020  1.462
 J3P  C38  C37  aromatic  1.368  0.020  1.368
 J3P  N27  N26  aromatic  1.330  0.020  1.330
 J3P  O05  C02  single    1.433  0.020  1.433
 J3P  C24  C25  aromatic  1.412  0.020  1.412
 J3P  C14  C13  aromatic  1.383  0.020  1.383
 J3P  N26  C25  aromatic  1.317  0.020  1.317
 J3P  C01  C02  single    1.527  0.020  1.527
 J3P  C02  C04  single    1.523  0.020  1.523
 J3P  C02  C03  single    1.526  0.020  1.526
 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  O09  H17  single    0.850  0.020  0.980
 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  117.88  3.000
 J3P  C41  C10  C06  119.65  3.000
 J3P  C11  C10  C06  122.40  3.000
 J3P  H1   C13  C14  118.70  3.000
 J3P  H1   C13  C12  120.46  3.000
 J3P  C14  C13  C12  120.82  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   107.79  3.000
 J3P  H3   C17  C18  110.23  3.000
 J3P  H2   C17  C18  111.68  3.000
 J3P  H3   C17  O16  109.26  3.000
 J3P  H2   C17  O16  105.78  3.000
 J3P  C18  C17  O16  111.91  3.000
 J3P  C19  C20  C21  121.19  3.000
 J3P  C21  C20  C15  118.36  3.000
 J3P  C19  C20  C15  120.44  3.000
 J3P  H4   C21  C12  119.20  3.000
 J3P  H4   C21  C20  118.30  3.000
 J3P  C12  C21  C20  122.50  3.000
 J3P  C35  C24  C25  103.50  3.000
 J3P  C25  C24  C23  131.37  3.000
 J3P  C35  C24  C23  125.00  3.000
 J3P  H6   C28  H5   107.64  3.000
 J3P  H6   C28  C29  110.98  3.000
 J3P  H5   C28  C29  110.94  3.000
 J3P  H6   C28  N27  107.06  3.000
 J3P  H5   C28  N27  108.40  3.000
 J3P  C29  C28  N27  111.64  3.000
 J3P  H9   C01  H8   108.37  3.000
 J3P  H9   C01  H7   108.10  3.000
 J3P  H8   C01  H7   106.88  3.000
 J3P  H9   C01  C02  110.86  3.000
 J3P  H8   C01  C02  112.32  3.000
 J3P  H7   C01  C02  110.14  3.000
 J3P  H12  C03  H11  108.09  3.000
 J3P  H12  C03  H10  106.91  3.000
 J3P  H11  C03  H10  107.92  3.000
 J3P  H12  C03  C02  112.65  3.000
 J3P  H11  C03  C02  111.26  3.000
 J3P  H10  C03  C02  109.82  3.000
 J3P  H15  C04  H14  107.99  3.000
 J3P  H15  C04  H13  107.85  3.000
 J3P  H14  C04  H13  108.39  3.000
 J3P  H15  C04  C02  110.23  3.000
 J3P  H14  C04  C02  111.16  3.000
 J3P  H13  C04  C02  111.10  3.000
 J3P  C06  O05  C02  118.72  3.000
 J3P  H16  C06  C07  103.90  3.000
 J3P  H16  C06  O05  111.69  3.000
 J3P  C07  C06  O05  108.37  3.000
 J3P  H16  C06  C10  108.03  3.000
 J3P  O05  C06  C10  111.01  3.000
 J3P  C07  C06  C10  113.67  3.000
 J3P  O09  C07  O08  124.13  3.000
 J3P  O09  C07  C06  111.78  3.000
 J3P  O08  C07  C06  124.05  3.000
 J3P  H17  O09  C07  110.21  3.000
 J3P  N22  C11  C12  113.34  3.000
 J3P  N22  C11  C10  122.32  3.000
 J3P  C12  C11  C10  124.27  3.000
 J3P  C11  C12  C21  119.31  3.000
 J3P  C11  C12  C13  122.76  3.000
 J3P  C21  C12  C13  117.88  3.000
 J3P  H18  C14  C15  119.63  3.000
 J3P  H18  C14  C13  120.04  3.000
 J3P  C15  C14  C13  120.33  3.000
 J3P  C17  O16  C15  117.53  3.000
 J3P  H20  C18  H19  107.17  3.000
 J3P  H20  C18  C19  110.82  3.000
 J3P  H19  C18  C19  110.67  3.000
 J3P  H20  C18  C17  109.07  3.000
 J3P  H19  C18  C17  109.71  3.000
 J3P  C19  C18  C17  109.35  3.000
 J3P  H22  C19  H21  106.22  3.000
 J3P  H22  C19  C18  110.75  3.000
 J3P  H21  C19  C18  109.71  3.000
 J3P  H22  C19  C20  109.79  3.000
 J3P  H21  C19  C20  109.69  3.000
 J3P  C18  C19  C20  110.58  3.000
 J3P  C23  N22  C11  121.20  3.000
 J3P  C36  C23  N22  121.57  3.000
 J3P  C36  C23  C24  122.89  3.000
 J3P  N22  C23  C24  115.54  3.000
 J3P  H23  C25  N26  119.83  3.000
 J3P  H23  C25  C24  128.66  3.000
 J3P  N26  C25  C24  111.48  3.000
 J3P  N27  N26  C25  105.40  3.000
 J3P  C35  N27  N26  112.62  3.000
 J3P  N26  N27  C28  119.86  3.000
 J3P  C35  N27  C28  127.50  3.000
 J3P  C34  C29  C30  119.19  3.000
 J3P  C34  C29  C28  120.49  3.000
 J3P  C30  C29  C28  120.31  3.000
 J3P  H24  C30  C31  119.67  3.000
 J3P  H24  C30  C29  119.86  3.000
 J3P  C31  C30  C29  120.47  3.000
 J3P  H25  C31  C32  120.11  3.000
 J3P  H25  C31  C30  119.85  3.000
 J3P  C32  C31  C30  120.04  3.000
 J3P  H26  C32  C33  120.14  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  120.12  3.000
 J3P  C34  C33  C32  120.04  3.000
 J3P  H28  C34  C33  119.77  3.000
 J3P  H28  C34  C29  119.75  3.000
 J3P  C33  C34  C29  120.48  3.000
 J3P  H29  C35  N27  122.26  3.000
 J3P  H29  C35  C24  130.76  3.000
 J3P  N27  C35  C24  106.98  3.000
 J3P  C41  C36  C37  119.66  3.000
 J3P  C37  C36  C23  122.86  3.000
 J3P  C41  C36  C23  117.48  3.000
 J3P  H30  C37  C38  119.23  3.000
 J3P  H30  C37  C36  119.88  3.000
 J3P  C38  C37  C36  120.87  3.000
 J3P  H31  C38  C39  120.11  3.000
 J3P  H31  C38  C37  120.22  3.000
 J3P  C39  C38  C37  119.66  3.000
 J3P  H32  C39  C40  119.50  3.000
 J3P  H32  C39  C38  119.75  3.000
 J3P  C40  C39  C38  120.74  3.000
 J3P  H33  C40  C41  120.95  3.000
 J3P  H33  C40  C39  118.06  3.000
 J3P  C41  C40  C39  120.99  3.000
 J3P  C40  C41  C36  117.92  3.000
 J3P  C36  C41  C10  118.88  3.000
 J3P  C40  C41  C10  123.17  3.000
 J3P  O05  C02  C04  103.97  3.000
 J3P  C04  C02  C03  109.96  3.000
 J3P  O05  C02  C03  111.33  3.000
 J3P  C03  C02  C01  110.68  3.000
 J3P  C04  C02  C01  110.00  3.000
 J3P  O05  C02  C01  110.71  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  CONST_75  H17  O09  C07  C06  180.00   0.0  0
 J3P  Var_01    C18  C19  C20  C15  -17.94  30.0  1
 J3P  Var_02    C18  C17  O16  C15   42.93  30.0  1
 J3P  Var_03    C20  C19  C18  C17   46.13  30.0  1
 J3P  Var_04    C20  C15  O16  C17  -12.21  30.0  1
 J3P  Var_05    C19  C18  C17  O16  -60.19  30.0  1
 J3P  Var_06    C29  C28  N27  N26  -64.61  30.0  2
 J3P  Var_07    C30  C29  C28  N27  -80.50  30.0  2
 J3P  Var_08    H13  C04  C02  C01   59.68  30.0  3
 J3P  Var_09    H10  C03  C02  C01   65.92  30.0  3
 J3P  Var_10    H7   C01  C02  C03  -62.29  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
 J3P  plan-5  H17  0.020

