# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:14:27 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3
#
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
 JDC  JDC  (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide  ligand  73  34  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JDC
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
 JDC  C1   C  CH2   0  -0.363  -2.5863   1.9853   1.4116
 JDC  N2   N  NH1   0  -0.574  -2.1086   0.6695   1.7771
 JDC  C3   C  CH1   0  -0.236  -2.1582  -0.2368   0.6514
 JDC  C4   C  CH2   0  -0.491  -3.5887  -0.4674   0.1491
 JDC  C4A  C  CR6   0   0.065  -4.3363   0.8343   0.0091
 JDC  C5   C  CR16  0  -0.291  -5.5127   0.8983  -0.7327
 JDC  C6   C  CR16  0  -0.386  -6.2261   2.0775  -0.8685
 JDC  C7   C  CR6   0   0.350  -5.7601   3.2360  -0.2500
 JDC  O7   O  OH1   0  -0.637  -6.4054   4.4190  -0.3390
 JDC  C8   C  CR16  0  -0.376  -4.5863   3.1878   0.4910
 JDC  C8A  C  CR6   0   0.047  -3.8773   1.9990   0.6246
 JDC  C1A  C  C     0   0.555  -1.5251  -1.5690   1.0282
 JDC  O1   O  O     0  -0.498  -1.5016  -1.9608   2.1870
 JDC  N2A  N  NH1   0  -0.619  -1.0594  -2.2733  -0.0134
 JDC  C2A  C  CH1   0  -0.087  -0.3368  -3.5246   0.0938
 JDC  C3A  C  CH1   0  -0.218  -1.2135  -4.7256  -0.3006
 JDC  C3D  C  CH3   0  -0.670  -0.4351  -6.0371  -0.2096
 JDC  C3B  C  CH3   0  -0.654  -2.4714  -4.8123   0.5564
 JDC  C4D  C  CH2   0  -0.270   0.9268  -3.4502  -0.7770
 JDC  N11  N  NT    0  -0.412   1.5801  -2.1617  -0.7520
 JDC  C21  C  CH2   0  -0.290   2.1226  -1.8180   0.5471
 JDC  C31  C  CH1   0  -0.217   2.6368  -0.3784   0.5723
 JDC  C34  C  CH3   0  -0.666   1.4716   0.6003   0.4427
 JDC  C41  C  CT    0  -0.158   3.7356  -0.1693  -0.5050
 JDC  C51  C  CH2   0  -0.444   3.1776  -0.6610  -1.8479
 JDC  C61  C  CH2   0  -0.280   2.6068  -2.0695  -1.7712
 JDC  C4E  C  CH3   0  -0.650   4.9954  -0.9805  -0.1571
 JDC  C1C  C  CR6   0   0.211   4.1567   1.2965  -0.5563
 JDC  C2C  C  CR16  0  -0.395   4.6331   1.8997   0.6075
 JDC  C3C  C  CR6   0   0.363   5.0495   3.2252   0.6193
 JDC  O3C  O  OH1   0  -0.637   5.4926   3.7310   1.7906
 JDC  C4C  C  CR16  0  -0.403   5.0013   3.9795  -0.5510
 JDC  C5C  C  CR16  0  -0.224   4.5341   3.3840  -1.7103
 JDC  C6C  C  CR16  0  -0.367   4.1140   2.0592  -1.7215
 JDC  H1   H  HCH2  0   0.255  -2.6996   2.5778   2.3217
 JDC  H2   H  HCH2  0   0.245  -1.8106   2.4862   0.8212
 JDC  H3   H  HNH1  0   0.346  -2.6687   0.2978   2.5354
 JDC  H5   H  HCH1  0   0.263  -1.5725   0.2164  -0.1571
 JDC  H6   H  HCH2  0   0.251  -3.5752  -0.9968  -0.8069
 JDC  H7   H  HCH2  0   0.249  -4.1149  -1.1219   0.8542
 JDC  H8   H  HCR6  0   0.248  -5.8820   0.0043  -1.2224
 JDC  H9   H  HCR6  0   0.266  -7.1382   2.0961  -1.4547
 JDC  H10  H  HOH1  0   0.472  -7.1995   4.3259  -0.8764
 JDC  H11  H  HCR6  0   0.251  -4.2228   4.0897   0.9725
 JDC  H12  H  HNH1  0   0.391  -1.0144  -1.8061  -0.9056
 JDC  H13  H  HCH1  0   0.240  -0.0553  -3.6454   1.1434
 JDC  H14  H  HCH1  0   0.215  -1.5185  -4.5790  -1.3445
 JDC  H15  H  HCH3  0   0.218  -0.0111  -6.1708   0.7888
 JDC  H16  H  HCH3  0   0.232  -1.0962  -6.8841  -0.3991
 JDC  H17  H  HCH3  0   0.234   0.3808  -6.0971  -0.9293
 JDC  H18  H  HCH3  0   0.215  -2.2212  -4.9579   1.6093
 JDC  H19  H  HCH3  0   0.228  -3.0886  -3.9177   0.4783
 JDC  H20  H  HCH3  0   0.227  -3.0839  -5.6587   0.2418
 JDC  H21  H  HCH2  0   0.212   1.6080  -4.2628  -0.4777
 JDC  H22  H  HCH2  0   0.229   0.6410  -3.6566  -1.8147
 JDC  H24  H  HCH2  0   0.245   1.3431  -1.9121   1.3055
 JDC  H25  H  HCH2  0   0.205   2.9226  -2.5172   0.8468
 JDC  H26  H  HCH1  0   0.227   3.0906  -0.2307   1.5584
 JDC  H27  H  HCH3  0   0.230   0.7535   0.4501   1.2512
 JDC  H28  H  HCH3  0   0.230   1.8049   1.6366   0.4925
 JDC  H29  H  HCH3  0   0.222   0.9305   0.4649  -0.4938
 JDC  H30  H  HCH2  0   0.233   2.3806   0.0028  -2.1935
 JDC  H31  H  HCH2  0   0.235   3.9589  -0.6406  -2.6130
 JDC  H32  H  HCH2  0   0.189   3.4112  -2.8071  -1.6057
 JDC  H33  H  HCH2  0   0.236   2.1638  -2.3174  -2.7395
 JDC  H34  H  HCH3  0   0.233   4.8052  -2.0526  -0.1255
 JDC  H35  H  HCH3  0   0.231   5.7725  -0.8109  -0.9050
 JDC  H36  H  HCH3  0   0.233   5.4001  -0.6950   0.8148
 JDC  H37  H  HCR6  0   0.251   4.6815   1.3389   1.5340
 JDC  H38  H  HOH1  0   0.472   5.7655   4.6477   1.6758
 JDC  H39  H  HCR6  0   0.265   5.3242   5.0146  -0.5565
 JDC  H40  H  HCR6  0   0.254   4.4982   3.9642  -2.6239
 JDC  H41  H  HCR6  0   0.245   3.7570   1.6394  -2.6506

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
 JDC  C3B  C3A  single    1.525  0.020  1.525
 JDC  C3A  C3D  single    1.528  0.020  1.528
 JDC  C3A  C2A  single    1.538  0.020  1.538
 JDC  C4D  C2A  single    1.536  0.020  1.536
 JDC  C4D  N11  single    1.445  0.020  1.445
 JDC  C2A  N2A  single    1.449  0.020  1.449
 JDC  N2A  C1A  single    1.341  0.020  1.341
 JDC  C61  N11  single    1.450  0.020  1.450
 JDC  C61  C51  single    1.522  0.020  1.522
 JDC  N11  C21  single    1.449  0.020  1.449
 JDC  C1A  C3   single    1.522  0.020  1.522
 JDC  C1A  O1   double    1.223  0.020  1.223
 JDC  C3   C4   single    1.534  0.020  1.534
 JDC  C3   N2   single    1.446  0.020  1.446
 JDC  C4   C4A  single    1.508  0.020  1.508
 JDC  C5   C4A  aromatic  1.392  0.020  1.392
 JDC  C5   C6   aromatic  1.385  0.020  1.385
 JDC  C4A  C8A  aromatic  1.395  0.020  1.395
 JDC  C21  C31  single    1.529  0.020  1.529
 JDC  C6   C7   aromatic  1.394  0.020  1.394
 JDC  C51  C41  single    1.535  0.020  1.535
 JDC  C8A  C1   single    1.512  0.020  1.512
 JDC  C8A  C8   aromatic  1.391  0.020  1.391
 JDC  N2   C1   single    1.447  0.020  1.447
 JDC  C7   C8   aromatic  1.389  0.020  1.389
 JDC  C7   O7   single    1.350  0.020  1.350
 JDC  C4E  C41  single    1.538  0.020  1.538
 JDC  C41  C31  single    1.553  0.020  1.553
 JDC  C41  C1C  single    1.526  0.020  1.526
 JDC  C31  C34  single    1.527  0.020  1.527
 JDC  C1C  C6C  aromatic  1.393  0.020  1.393
 JDC  C1C  C2C  aromatic  1.395  0.020  1.395
 JDC  C6C  C5C  aromatic  1.390  0.020  1.390
 JDC  C2C  C3C  aromatic  1.389  0.020  1.389
 JDC  C5C  C4C  aromatic  1.385  0.020  1.385
 JDC  C3C  C4C  aromatic  1.393  0.020  1.393
 JDC  C3C  O3C  single    1.351  0.020  1.351
 JDC  C1   H1   single    0.970  0.020  1.090
 JDC  C1   H2   single    0.970  0.020  1.090
 JDC  N2   H3   single    0.890  0.020  1.040
 JDC  C3   H5   single    0.970  0.020  1.090
 JDC  C4   H6   single    0.970  0.020  1.090
 JDC  C4   H7   single    0.970  0.020  1.090
 JDC  C5   H8   single    0.930  0.020  1.080
 JDC  C6   H9   single    0.930  0.020  1.080
 JDC  O7   H10  single    0.850  0.020  0.980
 JDC  C8   H11  single    0.930  0.020  1.080
 JDC  N2A  H12  single    0.860  0.020  1.020
 JDC  C2A  H13  single    0.970  0.020  1.090
 JDC  C3A  H14  single    0.970  0.020  1.090
 JDC  C3D  H15  single    0.970  0.020  1.090
 JDC  C3D  H16  single    0.970  0.020  1.090
 JDC  C3D  H17  single    0.970  0.020  1.090
 JDC  C3B  H18  single    0.970  0.020  1.090
 JDC  C3B  H19  single    0.970  0.020  1.090
 JDC  C3B  H20  single    0.970  0.020  1.090
 JDC  C4D  H21  single    0.970  0.020  1.090
 JDC  C4D  H22  single    0.970  0.020  1.090
 JDC  C21  H24  single    0.970  0.020  1.090
 JDC  C21  H25  single    0.970  0.020  1.090
 JDC  C31  H26  single    0.970  0.020  1.090
 JDC  C34  H27  single    0.970  0.020  1.090
 JDC  C34  H28  single    0.970  0.020  1.090
 JDC  C34  H29  single    0.970  0.020  1.090
 JDC  C51  H30  single    0.970  0.020  1.090
 JDC  C51  H31  single    0.970  0.020  1.090
 JDC  C61  H32  single    0.970  0.020  1.090
 JDC  C61  H33  single    0.970  0.020  1.090
 JDC  C4E  H34  single    0.970  0.020  1.090
 JDC  C4E  H35  single    0.970  0.020  1.090
 JDC  C4E  H36  single    0.970  0.020  1.090
 JDC  C2C  H37  single    0.930  0.020  1.080
 JDC  O3C  H38  single    0.850  0.020  0.980
 JDC  C4C  H39  single    0.930  0.020  1.080
 JDC  C5C  H40  single    0.930  0.020  1.080
 JDC  C6C  H41  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
 JDC  H2   C1   H1   105.93  3.000
 JDC  H2   C1   C8A  108.65  3.000
 JDC  H1   C1   C8A  109.89  3.000
 JDC  H2   C1   N2   108.55  3.000
 JDC  H1   C1   N2   108.50  3.000
 JDC  C8A  C1   N2   114.94  3.000
 JDC  H3   N2   C3   109.49  3.000
 JDC  H3   N2   C1   109.89  3.000
 JDC  C3   N2   C1   111.22  3.000
 JDC  H5   C3   C1A  108.79  3.000
 JDC  H5   C3   C4   108.60  3.000
 JDC  C1A  C3   C4   109.72  3.000
 JDC  H5   C3   N2   107.26  3.000
 JDC  C4   C3   N2   112.41  3.000
 JDC  C1A  C3   N2   109.97  3.000
 JDC  H7   C4   H6   106.21  3.000
 JDC  H7   C4   C4A  109.70  3.000
 JDC  H6   C4   C4A  110.07  3.000
 JDC  H7   C4   C3   109.07  3.000
 JDC  H6   C4   C3   110.35  3.000
 JDC  C4A  C4   C3   111.29  3.000
 JDC  C8A  C4A  C5   118.34  3.000
 JDC  C8A  C4A  C4   121.12  3.000
 JDC  C5   C4A  C4   120.54  3.000
 JDC  H8   C5   C6   118.84  3.000
 JDC  H8   C5   C4A  119.38  3.000
 JDC  C6   C5   C4A  121.78  3.000
 JDC  H9   C6   C7   120.46  3.000
 JDC  H9   C6   C5   120.06  3.000
 JDC  C7   C6   C5   119.48  3.000
 JDC  C8   C7   O7   118.00  3.000
 JDC  O7   C7   C6   122.63  3.000
 JDC  C8   C7   C6   119.37  3.000
 JDC  H10  O7   C7   110.24  3.000
 JDC  H11  C8   C8A  119.81  3.000
 JDC  H11  C8   C7   119.40  3.000
 JDC  C8A  C8   C7   120.79  3.000
 JDC  C8   C8A  C4A  120.24  3.000
 JDC  C8   C8A  C1   119.54  3.000
 JDC  C4A  C8A  C1   120.20  3.000
 JDC  N2A  C1A  O1   124.11  3.000
 JDC  O1   C1A  C3   121.51  3.000
 JDC  N2A  C1A  C3   114.32  3.000
 JDC  H12  N2A  C2A  116.32  3.000
 JDC  H12  N2A  C1A  117.36  3.000
 JDC  C2A  N2A  C1A  124.71  3.000
 JDC  H13  C2A  C4D  109.74  3.000
 JDC  H13  C2A  C3A  107.85  3.000
 JDC  C4D  C2A  C3A  111.17  3.000
 JDC  H13  C2A  N2A  107.15  3.000
 JDC  C4D  C2A  N2A  109.05  3.000
 JDC  C3A  C2A  N2A  111.78  3.000
 JDC  H14  C3A  C3B  108.24  3.000
 JDC  H14  C3A  C3D  108.24  3.000
 JDC  C3B  C3A  C3D  109.76  3.000
 JDC  H14  C3A  C2A  107.34  3.000
 JDC  C3D  C3A  C2A  111.38  3.000
 JDC  C3B  C3A  C2A  111.74  3.000
 JDC  H17  C3D  H16  107.23  3.000
 JDC  H17  C3D  H15  107.82  3.000
 JDC  H16  C3D  H15  107.38  3.000
 JDC  H17  C3D  C3A  112.92  3.000
 JDC  H16  C3D  C3A  110.33  3.000
 JDC  H15  C3D  C3A  110.93  3.000
 JDC  H20  C3B  H19  107.35  3.000
 JDC  H20  C3B  H18  107.65  3.000
 JDC  H19  C3B  H18  107.96  3.000
 JDC  H20  C3B  C3A  110.19  3.000
 JDC  H19  C3B  C3A  112.36  3.000
 JDC  H18  C3B  C3A  111.13  3.000
 JDC  H22  C4D  H21  106.23  3.000
 JDC  H22  C4D  N11  107.59  3.000
 JDC  H21  C4D  N11  111.92  3.000
 JDC  H22  C4D  C2A  108.25  3.000
 JDC  H21  C4D  C2A  108.59  3.000
 JDC  N11  C4D  C2A  113.91  3.000
 JDC  C61  N11  C21  110.49  3.000
 JDC  C21  N11  C4D  113.34  3.000
 JDC  C61  N11  C4D  111.40  3.000
 JDC  H25  C21  H24  105.92  3.000
 JDC  H25  C21  C31  110.37  3.000
 JDC  H24  C21  C31  108.05  3.000
 JDC  H25  C21  N11  111.37  3.000
 JDC  H24  C21  N11  109.58  3.000
 JDC  C31  C21  N11  111.34  3.000
 JDC  H26  C31  C41  108.25  3.000
 JDC  H26  C31  C34  107.82  3.000
 JDC  C41  C31  C34  113.25  3.000
 JDC  H26  C31  C21  106.32  3.000
 JDC  C34  C31  C21  110.21  3.000
 JDC  C41  C31  C21  110.69  3.000
 JDC  H29  C34  H28  108.01  3.000
 JDC  H29  C34  H27  107.02  3.000
 JDC  H28  C34  H27  107.35  3.000
 JDC  H29  C34  C31  111.84  3.000
 JDC  H28  C34  C31  111.85  3.000
 JDC  H27  C34  C31  110.54  3.000
 JDC  C1C  C41  C4E  106.75  3.000
 JDC  C1C  C41  C51  112.24  3.000
 JDC  C4E  C41  C51  109.06  3.000
 JDC  C1C  C41  C31  110.36  3.000
 JDC  C4E  C41  C31  110.59  3.000
 JDC  C51  C41  C31  107.85  3.000
 JDC  H31  C51  H30  106.76  3.000
 JDC  H31  C51  C61  108.69  3.000
 JDC  H30  C51  C61  107.73  3.000
 JDC  H31  C51  C41  110.26  3.000
 JDC  H30  C51  C41  110.30  3.000
 JDC  C61  C51  C41  112.88  3.000
 JDC  H33  C61  H32  106.06  3.000
 JDC  H33  C61  C51  108.50  3.000
 JDC  H32  C61  C51  110.65  3.000
 JDC  H33  C61  N11  108.74  3.000
 JDC  H32  C61  N11  111.60  3.000
 JDC  C51  C61  N11  111.10  3.000
 JDC  H36  C4E  H35  107.80  3.000
 JDC  H36  C4E  H34  107.25  3.000
 JDC  H35  C4E  H34  107.28  3.000
 JDC  H36  C4E  C41  111.54  3.000
 JDC  H35  C4E  C41  110.25  3.000
 JDC  H34  C4E  C41  112.50  3.000
 JDC  C6C  C1C  C2C  118.13  3.000
 JDC  C2C  C1C  C41  118.79  3.000
 JDC  C6C  C1C  C41  123.06  3.000
 JDC  H37  C2C  C3C  118.22  3.000
 JDC  H37  C2C  C1C  120.31  3.000
 JDC  C3C  C2C  C1C  121.47  3.000
 JDC  C4C  C3C  O3C  122.49  3.000
 JDC  O3C  C3C  C2C  117.58  3.000
 JDC  C4C  C3C  C2C  119.93  3.000
 JDC  H38  O3C  C3C  110.24  3.000
 JDC  H39  C4C  C5C  120.45  3.000
 JDC  H39  C4C  C3C  120.71  3.000
 JDC  C5C  C4C  C3C  118.83  3.000
 JDC  H40  C5C  C6C  119.60  3.000
 JDC  H40  C5C  C4C  119.16  3.000
 JDC  C6C  C5C  C4C  121.24  3.000
 JDC  H41  C6C  C5C  118.51  3.000
 JDC  H41  C6C  C1C  121.10  3.000
 JDC  C5C  C6C  C1C  120.39  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
 JDC  CONST_01  C7   C6   C5   C4A    0.00   0.0  0
 JDC  CONST_02  C7   C8   C8A  C4A    0.00   0.0  0
 JDC  CONST_03  C8   C8A  C4A  C5     0.00   0.0  0
 JDC  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 JDC  CONST_05  C8A  C4A  C5   C6     0.00   0.0  0
 JDC  CONST_06  C8A  C8   C7   C6     0.00   0.0  0
 JDC  CONST_07  C4C  C5C  C6C  C1C    0.00   0.0  0
 JDC  CONST_08  C4C  C3C  C2C  C1C    0.00   0.0  0
 JDC  CONST_09  C5C  C6C  C1C  C2C    0.00   0.0  0
 JDC  CONST_10  C5C  C4C  C3C  C2C    0.00   0.0  0
 JDC  CONST_11  C6C  C1C  C2C  C3C    0.00   0.0  0
 JDC  CONST_12  C6C  C5C  C4C  C3C    0.00   0.0  0
 JDC  CONST_13  C5C  C6C  C1C  C41  180.00   0.0  0
 JDC  CONST_14  C3C  C2C  C1C  C41  180.00   0.0  0
 JDC  CONST_15  O7   C7   C6   C5   180.00   0.0  0
 JDC  CONST_16  C8A  C8   C7   O7   180.00   0.0  0
 JDC  CONST_17  O3C  C3C  C2C  C1C  180.00   0.0  0
 JDC  CONST_18  C5C  C4C  C3C  O3C  180.00   0.0  0
 JDC  CONST_19  H11  C8   C8A  C1     0.00   0.0  0
 JDC  CONST_20  H8   C5   C4A  C4     0.00   0.0  0
 JDC  CONST_21  H9   C6   C5   C4A  180.00   0.0  0
 JDC  CONST_22  H41  C6C  C1C  C41    0.00   0.0  0
 JDC  CONST_23  H37  C2C  C1C  C41    0.00   0.0  0
 JDC  CONST_24  H40  C5C  C6C  C1C  180.00   0.0  0
 JDC  CONST_25  H39  C4C  C3C  C2C  180.00   0.0  0
 JDC  CONST_26  C2A  N2A  C1A  C3   180.00   0.0  0
 JDC  CONST_27  H12  N2A  C1A  C3     0.00   0.0  0
 JDC  CONST_28  C2A  N2A  C1A  O1     0.00   0.0  0
 JDC  Var_01    C4A  C8A  C1   N2   -16.53  30.0  1
 JDC  Var_02    C5   C4A  C4   C3   163.97  30.0  1
 JDC  Var_03    C8A  C1   N2   C3    46.54  30.0  1
 JDC  Var_04    C41  C51  C61  N11   56.28  30.0  1
 JDC  Var_05    C51  C61  N11  C21  -59.71  30.0  1
 JDC  Var_06    C61  N11  C21  C31   61.67  30.0  1
 JDC  Var_07    H18  C3B  C3A  C2A  -61.96  30.0  3
 JDC  Var_08    H15  C3D  C3A  C2A   55.71  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
 JDC  chir_01  C3   C1A  C4   N2   negativ
 JDC  chir_02  C2A  N2A  C3A  C4D  negativ
 JDC  chir_03  C31  C34  C41  C21  positiv
 JDC  chir_04  C41  C51  C31  C1C  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
 JDC  plan-1  C41  0.020
 JDC  plan-1  C1C  0.020
 JDC  plan-1  C2C  0.020
 JDC  plan-1  C3C  0.020
 JDC  plan-1  O3C  0.020
 JDC  plan-1  C4C  0.020
 JDC  plan-1  C5C  0.020
 JDC  plan-1  C6C  0.020
 JDC  plan-1  H37  0.020
 JDC  plan-1  H39  0.020
 JDC  plan-1  H40  0.020
 JDC  plan-1  H41  0.020
 JDC  plan-2  C1   0.020
 JDC  plan-2  C4   0.020
 JDC  plan-2  C4A  0.020
 JDC  plan-2  C5   0.020
 JDC  plan-2  C6   0.020
 JDC  plan-2  C7   0.020
 JDC  plan-2  O7   0.020
 JDC  plan-2  C8   0.020
 JDC  plan-2  C8A  0.020
 JDC  plan-2  H8   0.020
 JDC  plan-2  H9   0.020
 JDC  plan-2  H11  0.020
 JDC  plan-3  C3   0.020
 JDC  plan-3  C1A  0.020
 JDC  plan-3  O1   0.020
 JDC  plan-3  N2A  0.020
 JDC  plan-3  C2A  0.020
 JDC  plan-3  H12  0.020

