# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 21:50:25 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCC[C@@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25
#
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
 13J  13J  3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide  ligand  71  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_13J
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
 13J  C4   C  CR16  0  -0.329   -7.0620   2.2679   0.1434
 13J  C7   C  CR16  0  -0.326   -6.7035  -0.4509  -0.0846
 13J  C6   C  CR16  0  -0.285   -5.8401   1.7106   0.4998
 13J  C9   C  CR16  0   0.058    4.4550  -3.4621  -1.4475
 13J  C13  C  CR6   0   0.164   -8.1188   1.4978  -0.3278
 13J  C20  C  CH2   0  -0.440    4.3617   3.0665  -1.6209
 13J  C21  C  CH2   0  -0.446    3.4316   1.8642  -1.4862
 13J  C8   C  CR16  0  -0.310   -0.8831  -0.6488   0.5599
 13J  C18  C  C     0   0.520   -3.2045   0.1817   0.7314
 13J  C16  C  CR56  0   0.587    3.4511  -1.6488  -0.7106
 13J  C19  C  C     0   0.566    6.7913   2.3207   0.6848
 13J  C26  C  CH3   0  -0.642   -9.6854   1.9704  -2.2257
 13J  C1   C  CR16  0  -0.223   -1.3344  -2.6593   2.4166
 13J  C2   C  CR16  0  -0.331   -0.0861  -2.5271   1.8289
 13J  C3   C  CR16  0  -0.295   -2.3655  -1.8008   2.0664
 13J  C5   C  CR16  0  -0.301   -7.9138   0.1223  -0.4294
 13J  C10  C  CR56  0  -0.270    2.3309  -2.3647  -0.2810
 13J  C11  C  CR6   0   0.057    0.1460  -1.5262   0.8855
 13J  C12  C  CR6   0  -0.028   -2.1424  -0.7914   1.1322
 13J  C14  C  CR6   0   0.354   -5.6496   0.3367   0.3813
 13J  C15  C  CR5   0   0.272    1.4668  -1.3766   0.2657
 13J  C17  C  CR6   0   0.437    2.3531  -3.7522  -0.5627
 13J  C22  C  CH2   0  -0.328    4.8308   3.5444  -0.2523
 13J  C23  C  CH2   0  -0.309    4.5666   1.3338   0.7000
 13J  C24  C  CH1   0  -0.095    4.0934   0.7751  -0.6457
 13J  C25  C  CH3   0  -0.651    9.1381   3.2670   0.6399
 13J  C27  C  CH3   0  -0.645  -10.5994   1.5620   0.0852
 13J  C28  C  CH2   0  -0.596    7.6733   3.4977   0.3117
 13J  C29  C  CH1   0  -0.327   -9.4330   2.1267  -0.7257
 13J  N30  N  N     0  -0.465    4.5405  -2.1573  -1.2919
 13J  N31  N  N     0  -0.477    3.4448  -4.2702  -1.1311
 13J  N32  N  N     0  -0.274    2.0189  -0.1914   0.1549
 13J  N33  N  NR5   0  -0.383    3.2103  -0.3524  -0.4363
 13J  N34  N  NT    0  -0.458    5.4583   2.4512   0.4722
 13J  N35  N  NH2   0  -0.816    1.3423  -4.5777  -0.2913
 13J  N36  N  NH1   0  -0.754   -4.4630  -0.3209   0.7370
 13J  O37  O  O     0  -0.459   -2.9265   1.3250   0.4144
 13J  O38  O  O     0  -0.500    7.2694   1.3057   1.1726
 13J  H1   H  HCR6  0   0.250   -7.1881   3.3398   0.2434
 13J  H2   H  HCR6  0   0.267   -6.5724  -1.5227  -0.1806
 13J  H3   H  HCR6  0   0.269   -5.0582   2.3526   0.8738
 13J  H4   H  HCR6  0   0.256    5.3125  -3.9479  -1.9012
 13J  H5   H  HCH2  0   0.233    5.2327   2.8023  -2.2281
 13J  H6   H  HCH2  0   0.251    3.8470   3.8797  -2.1353
 13J  H7   H  HCH2  0   0.238    2.5006   2.1739  -1.0037
 13J  H8   H  HCH2  0   0.256    3.1703   1.4667  -2.4687
 13J  H9   H  HCR6  0   0.262   -0.7071   0.1328  -0.1675
 13J  H10  H  HCH3  0   0.229  -10.6084   2.4748  -2.5162
 13J  H11  H  HCH3  0   0.230   -8.8713   2.3961  -2.8136
 13J  H12  H  HCH3  0   0.219   -9.7823   0.9188  -2.5037
 13J  H13  H  HCR6  0   0.274   -1.4998  -3.4269   3.1602
 13J  H14  H  HCR6  0   0.281    0.7185  -3.1878   2.1281
 13J  H15  H  HCR6  0   0.271   -3.3278  -1.9096   2.5508
 13J  H16  H  HCR6  0   0.250   -8.7070  -0.5214  -0.7914
 13J  H17  H  HCH2  0   0.279    5.5107   4.3858  -0.3464
 13J  H18  H  HCH2  0   0.249    3.9743   3.8931   0.3331
 13J  H19  H  HCH2  0   0.254    3.7041   1.6784   1.2790
 13J  H20  H  HCH2  0   0.275    5.0744   0.5662   1.2781
 13J  H21  H  HCH1  0   0.274    4.9596   0.3782  -1.1805
 13J  H22  H  HCH3  0   0.227    9.2925   3.0996   1.7050
 13J  H23  H  HCH3  0   0.227    9.5414   2.4094   0.1031
 13J  H24  H  HCH3  0   0.231    9.7208   4.1417   0.3526
 13J  H25  H  HCH3  0   0.231  -10.4483   1.7063   1.1555
 13J  H26  H  HCH3  0   0.230  -11.5327   2.0554  -0.1915
 13J  H27  H  HCH3  0   0.218  -10.7287   0.4923  -0.0932
 13J  H28  H  HCH2  0   0.265    7.5621   3.7037  -0.7569
 13J  H29  H  HCH2  0   0.267    7.3139   4.3946   0.8234
 13J  H30  H  HCH1  0   0.239   -9.3619   3.1969  -0.5086
 13J  H31  H  HNH2  0   0.416    0.4480  -4.2420   0.0207
 13J  H32  H  HNH2  0   0.407    1.4002  -5.5381  -0.5862
 13J  H33  H  HNH1  0   0.420   -4.5505  -1.3195   0.8488

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
 13J  C26  C29  single    1.529  0.020  1.529
 13J  C29  C27  single    1.529  0.020  1.529
 13J  C29  C13  single    1.510  0.020  1.510
 13J  C5   C13  aromatic  1.394  0.020  1.394
 13J  C5   C7   aromatic  1.383  0.020  1.383
 13J  C13  C4   aromatic  1.390  0.020  1.390
 13J  C7   C14  aromatic  1.396  0.020  1.396
 13J  C4   C6   aromatic  1.389  0.020  1.389
 13J  C14  C6   aromatic  1.392  0.020  1.392
 13J  C14  N36  single    1.402  0.020  1.402
 13J  N36  C18  single    1.355  0.020  1.355
 13J  C3   C1   aromatic  1.387  0.020  1.387
 13J  C3   C12  aromatic  1.393  0.020  1.393
 13J  C18  C12  single    1.495  0.020  1.495
 13J  C18  O37  double    1.219  0.020  1.219
 13J  C1   C2   aromatic  1.386  0.020  1.386
 13J  C25  C28  single    1.519  0.020  1.519
 13J  C12  C8   aromatic  1.391  0.020  1.391
 13J  C28  C19  single    1.517  0.020  1.517
 13J  C2   C11  aromatic  1.395  0.020  1.395
 13J  C8   C11  aromatic  1.391  0.020  1.391
 13J  C11  C15  single    1.467  0.020  1.467
 13J  C19  O38  double    1.223  0.020  1.223
 13J  C19  N34  single    1.356  0.020  1.356
 13J  N32  C15  aromatic  1.312  0.020  1.312
 13J  N32  N33  aromatic  1.340  0.020  1.340
 13J  C15  C10  aromatic  1.422  0.020  1.422
 13J  C23  N34  single    1.448  0.020  1.448
 13J  C23  C24  single    1.532  0.020  1.532
 13J  N34  C22  single    1.454  0.020  1.454
 13J  N33  C24  single    1.447  0.020  1.447
 13J  N33  C16  aromatic  1.347  0.020  1.347
 13J  C24  C21  single    1.527  0.020  1.527
 13J  C10  C16  aromatic  1.397  0.020  1.397
 13J  C10  C17  aromatic  1.416  0.020  1.416
 13J  N35  C17  single    1.333  0.020  1.333
 13J  C16  N30  aromatic  1.335  0.020  1.335
 13J  C17  N31  aromatic  1.335  0.020  1.335
 13J  C22  C20  single    1.524  0.020  1.524
 13J  C21  C20  single    1.526  0.020  1.526
 13J  N30  C9   aromatic  1.317  0.020  1.317
 13J  N31  C9   aromatic  1.332  0.020  1.332
 13J  C4   H1   single    0.930  0.020  1.080
 13J  C7   H2   single    0.930  0.020  1.080
 13J  C6   H3   single    0.930  0.020  1.080
 13J  C9   H4   single    0.930  0.020  1.080
 13J  C20  H5   single    0.970  0.020  1.090
 13J  C20  H6   single    0.970  0.020  1.090
 13J  C21  H7   single    0.970  0.020  1.090
 13J  C21  H8   single    0.970  0.020  1.090
 13J  C8   H9   single    0.930  0.020  1.080
 13J  C26  H10  single    0.970  0.020  1.090
 13J  C26  H11  single    0.970  0.020  1.090
 13J  C26  H12  single    0.970  0.020  1.090
 13J  C1   H13  single    0.930  0.020  1.080
 13J  C2   H14  single    0.930  0.020  1.080
 13J  C3   H15  single    0.930  0.020  1.080
 13J  C5   H16  single    0.930  0.020  1.080
 13J  C22  H17  single    0.970  0.020  1.090
 13J  C22  H18  single    0.970  0.020  1.090
 13J  C23  H19  single    0.970  0.020  1.090
 13J  C23  H20  single    0.970  0.020  1.090
 13J  C24  H21  single    0.970  0.020  1.090
 13J  C25  H22  single    0.970  0.020  1.090
 13J  C25  H23  single    0.970  0.020  1.090
 13J  C25  H24  single    0.970  0.020  1.090
 13J  C27  H25  single    0.970  0.020  1.090
 13J  C27  H26  single    0.970  0.020  1.090
 13J  C27  H27  single    0.970  0.020  1.090
 13J  C28  H28  single    0.970  0.020  1.090
 13J  C28  H29  single    0.970  0.020  1.090
 13J  C29  H30  single    0.970  0.020  1.090
 13J  N35  H31  single    0.860  0.020  1.020
 13J  N35  H32  single    0.860  0.020  1.020
 13J  N36  H33  single    0.860  0.020  1.020

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
 13J  H1   C4   C13  119.39  3.000
 13J  H1   C4   C6   118.38  3.000
 13J  C13  C4   C6   122.23  3.000
 13J  H2   C7   C14  119.75  3.000
 13J  H2   C7   C5   119.58  3.000
 13J  C14  C7   C5   120.68  3.000
 13J  H3   C6   C14  121.18  3.000
 13J  H3   C6   C4   119.19  3.000
 13J  C14  C6   C4   119.62  3.000
 13J  H4   C9   N31  115.29  3.000
 13J  H4   C9   N30  116.21  3.000
 13J  N31  C9   N30  128.49  3.000
 13J  C29  C13  C5   121.30  3.000
 13J  C5   C13  C4   117.35  3.000
 13J  C29  C13  C4   121.35  3.000
 13J  H6   C20  H5   107.09  3.000
 13J  H6   C20  C22  109.57  3.000
 13J  H5   C20  C22  109.21  3.000
 13J  H6   C20  C21  109.95  3.000
 13J  H5   C20  C21  110.11  3.000
 13J  C22  C20  C21  110.83  3.000
 13J  H8   C21  H7   107.24  3.000
 13J  H8   C21  C24  109.85  3.000
 13J  H7   C21  C24  109.16  3.000
 13J  H8   C21  C20  110.70  3.000
 13J  H7   C21  C20  109.56  3.000
 13J  C24  C21  C20  110.27  3.000
 13J  H9   C8   C12  119.87  3.000
 13J  H9   C8   C11  119.51  3.000
 13J  C12  C8   C11  120.59  3.000
 13J  O37  C18  N36  124.12  3.000
 13J  O37  C18  C12  121.22  3.000
 13J  N36  C18  C12  114.66  3.000
 13J  N33  C16  N30  126.95  3.000
 13J  N30  C16  C10  126.36  3.000
 13J  N33  C16  C10  106.69  3.000
 13J  O38  C19  N34  121.76  3.000
 13J  N34  C19  C28  117.27  3.000
 13J  O38  C19  C28  120.96  3.000
 13J  H12  C26  H11  107.75  3.000
 13J  H12  C26  H10  107.59  3.000
 13J  H11  C26  H10  107.90  3.000
 13J  H12  C26  C29  111.27  3.000
 13J  H11  C26  C29  111.45  3.000
 13J  H10  C26  C29  110.70  3.000
 13J  H13  C1   C3   119.96  3.000
 13J  H13  C1   C2   119.80  3.000
 13J  C3   C1   C2   120.24  3.000
 13J  H14  C2   C11  120.06  3.000
 13J  H14  C2   C1   119.58  3.000
 13J  C11  C2   C1   120.34  3.000
 13J  H15  C3   C12  121.00  3.000
 13J  H15  C3   C1   119.05  3.000
 13J  C12  C3   C1   119.92  3.000
 13J  H16  C5   C13  120.17  3.000
 13J  H16  C5   C7   118.53  3.000
 13J  C13  C5   C7   121.29  3.000
 13J  C17  C10  C15  140.08  3.000
 13J  C17  C10  C16  115.37  3.000
 13J  C15  C10  C16  104.44  3.000
 13J  C15  C11  C2   120.59  3.000
 13J  C15  C11  C8   120.20  3.000
 13J  C2   C11  C8   119.20  3.000
 13J  C3   C12  C18  122.51  3.000
 13J  C18  C12  C8   117.79  3.000
 13J  C3   C12  C8   119.69  3.000
 13J  N36  C14  C6   123.84  3.000
 13J  N36  C14  C7   117.32  3.000
 13J  C6   C14  C7   118.82  3.000
 13J  N32  C15  C11  120.45  3.000
 13J  N32  C15  C10  109.84  3.000
 13J  C11  C15  C10  129.71  3.000
 13J  N35  C17  N31  117.80  3.000
 13J  N31  C17  C10  118.53  3.000
 13J  N35  C17  C10  123.67  3.000
 13J  H18  C22  H17  106.83  3.000
 13J  H18  C22  N34  108.10  3.000
 13J  H17  C22  N34  110.83  3.000
 13J  H18  C22  C20  109.84  3.000
 13J  H17  C22  C20  110.98  3.000
 13J  N34  C22  C20  110.16  3.000
 13J  H20  C23  H19  108.01  3.000
 13J  H20  C23  N34  109.94  3.000
 13J  H19  C23  N34  109.00  3.000
 13J  H20  C23  C24  110.73  3.000
 13J  H19  C23  C24  109.64  3.000
 13J  N34  C23  C24  109.48  3.000
 13J  H21  C24  N33  105.75  3.000
 13J  H21  C24  C23  108.51  3.000
 13J  N33  C24  C23  110.20  3.000
 13J  H21  C24  C21  109.48  3.000
 13J  N33  C24  C21  111.77  3.000
 13J  C23  C24  C21  110.94  3.000
 13J  H24  C25  H23  107.71  3.000
 13J  H24  C25  H22  107.78  3.000
 13J  H23  C25  H22  107.97  3.000
 13J  H24  C25  C28  109.68  3.000
 13J  H23  C25  C28  111.73  3.000
 13J  H22  C25  C28  111.80  3.000
 13J  H27  C27  H26  107.47  3.000
 13J  H27  C27  H25  107.84  3.000
 13J  H26  C27  H25  107.91  3.000
 13J  H27  C27  C29  111.44  3.000
 13J  H26  C27  C29  110.55  3.000
 13J  H25  C27  C29  111.47  3.000
 13J  H29  C28  H28  105.62  3.000
 13J  H29  C28  C25  109.91  3.000
 13J  H28  C28  C25  109.74  3.000
 13J  H29  C28  C19  109.28  3.000
 13J  H28  C28  C19  109.10  3.000
 13J  C25  C28  C19  112.93  3.000
 13J  H30  C29  C27  107.80  3.000
 13J  H30  C29  C26  107.77  3.000
 13J  C27  C29  C26  110.90  3.000
 13J  H30  C29  C13  107.36  3.000
 13J  C27  C29  C13  111.74  3.000
 13J  C26  C29  C13  111.07  3.000
 13J  C16  N30  C9   112.07  3.000
 13J  C17  N31  C9   119.07  3.000
 13J  N33  N32  C15  107.63  3.000
 13J  N32  N33  C24  120.85  3.000
 13J  C24  N33  C16  127.68  3.000
 13J  N32  N33  C16  111.38  3.000
 13J  C23  N34  C22  113.14  3.000
 13J  C22  N34  C19  125.08  3.000
 13J  C23  N34  C19  120.43  3.000
 13J  H32  N35  H31  117.46  3.000
 13J  H32  N35  C17  119.19  3.000
 13J  H31  N35  C17  122.08  3.000
 13J  H33  N36  C14  114.77  3.000
 13J  H33  N36  C18  116.62  3.000
 13J  C14  N36  C18  127.65  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
 13J  CONST_01  C7   C5   C13  C4      0.00   0.0  0
 13J  CONST_02  C7   C14  C6   C4      0.00   0.0  0
 13J  CONST_03  C5   C13  C4   C6      0.00   0.0  0
 13J  CONST_04  C5   C7   C14  C6      0.00   0.0  0
 13J  CONST_05  N33  C16  N30  C9    180.00   0.0  0
 13J  CONST_06  C10  C16  N30  C9      0.00   0.0  0
 13J  CONST_07  C10  C17  N31  C9      0.00   0.0  0
 13J  CONST_08  C14  C7   C5   C13     0.00   0.0  0
 13J  CONST_09  C14  C6   C4   C13     0.00   0.0  0
 13J  CONST_10  C1   C3   C12  C8      0.00   0.0  0
 13J  CONST_11  C1   C2   C11  C8      0.00   0.0  0
 13J  CONST_14  C15  N32  N33  C16     0.00   0.0  0
 13J  CONST_15  C11  C15  C10  C16   180.00   0.0  0
 13J  CONST_16  N32  C15  C10  C16     0.00   0.0  0
 13J  CONST_17  N31  C17  C10  C16     0.00   0.0  0
 13J  CONST_18  N31  C9   N30  C16     0.00   0.0  0
 13J  CONST_19  C15  C11  C2   C1    180.00   0.0  0
 13J  CONST_20  C12  C3   C1   C2      0.00   0.0  0
 13J  CONST_21  C12  C8   C11  C2      0.00   0.0  0
 13J  CONST_24  C11  C2   C1   C3      0.00   0.0  0
 13J  CONST_25  C11  C8   C12  C3      0.00   0.0  0
 13J  CONST_26  N33  N32  C15  C10     0.00   0.0  0
 13J  CONST_27  N32  N33  C16  C10     0.00   0.0  0
 13J  CONST_28  N33  N32  C15  C11   180.00   0.0  0
 13J  CONST_29  C17  C10  C15  C11     0.00   0.0  0
 13J  CONST_30  C15  C11  C8   C12   180.00   0.0  0
 13J  CONST_31  N33  C16  C10  C15     0.00   0.0  0
 13J  CONST_32  N30  C16  C10  C15   180.00   0.0  0
 13J  CONST_33  N31  C17  C10  C15   180.00   0.0  0
 13J  CONST_34  N32  C15  C10  C17   180.00   0.0  0
 13J  CONST_35  N33  C16  C10  C17   180.00   0.0  0
 13J  CONST_36  N30  C16  C10  C17     0.00   0.0  0
 13J  CONST_37  N30  C9   N31  C17     0.00   0.0  0
 13J  CONST_38  N32  N33  C16  N30   180.00   0.0  0
 13J  CONST_39  C24  N33  C16  C10   180.00   0.0  0
 13J  CONST_40  C24  N33  N32  C15   180.00   0.0  0
 13J  CONST_41  N30  C16  N33  C24     0.00   0.0  0
 13J  CONST_42  N36  C14  C6   C4    180.00   0.0  0
 13J  CONST_43  C29  C13  C5   C7    180.00   0.0  0
 13J  CONST_44  C29  C13  C4   C6    180.00   0.0  0
 13J  CONST_45  N35  C17  N31  C9    180.00   0.0  0
 13J  CONST_46  C1   C3   C12  C18   180.00   0.0  0
 13J  CONST_47  C11  C8   C12  C18   180.00   0.0  0
 13J  CONST_48  N35  C17  C10  C16   180.00   0.0  0
 13J  CONST_49  N36  C14  C7   C5    180.00   0.0  0
 13J  CONST_50  N35  C17  C10  C15     0.00   0.0  0
 13J  CONST_51  H16  C5   C13  C4    180.00   0.0  0
 13J  CONST_52  H3   C6   C14  C7    180.00   0.0  0
 13J  CONST_53  H2   C7   C14  C6    180.00   0.0  0
 13J  CONST_54  H15  C3   C12  C8    180.00   0.0  0
 13J  CONST_55  H14  C2   C11  C8    180.00   0.0  0
 13J  CONST_56  H4   C9   N30  C16   180.00   0.0  0
 13J  CONST_57  H9   C8   C11  C2    180.00   0.0  0
 13J  CONST_58  H1   C4   C13  C5    180.00   0.0  0
 13J  CONST_59  H13  C1   C2   C11   180.00   0.0  0
 13J  CONST_60  C14  N36  C18  C12   180.00   0.0  0
 13J  CONST_61  C28  C19  N34  C22     0.00   0.0  0
 13J  CONST_62  O38  C19  N34  C22   180.00   0.0  0
 13J  CONST_63  C28  C19  N34  C23   180.00   0.0  0
 13J  CONST_64  O38  C19  N34  C23     0.00   0.0  0
 13J  CONST_67  H33  N36  C14  C7      0.00   0.0  0
 13J  CONST_68  H31  N35  C17  C10     0.00   0.0  0
 13J  CONST_69  H32  N35  C17  C10   180.00   0.0  0
 13J  CONST_70  O37  C18  N36  C14     0.00   0.0  0
 13J  Var_01    C23  N34  C22  C20   -60.44  30.0  1
 13J  Var_02    N34  C22  C20  C21    55.58  30.0  1
 13J  Var_03    C24  C23  N34  C22    60.43  30.0  1
 13J  Var_04    C24  C21  C20  C22   -53.02  30.0  1
 13J  Var_05    C26  C29  C13  C4    114.28  30.0  2
 13J  Var_06    N36  C18  C12  C8    148.60  30.0  2
 13J  Var_07    N34  C19  C28  C25   177.77  30.0  3
 13J  Var_08    H10  C26  C29  C13  -176.84  30.0  3
 13J  Var_09    H25  C27  C29  C13    57.88  30.0  3
 13J  Var_10    H22  C25  C28  C19   -60.43  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
 13J  chir_01  C24  C23  N33  C21  negativ

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
 13J  plan-1  C8   0.020
 13J  plan-1  C18  0.020
 13J  plan-1  C1   0.020
 13J  plan-1  C2   0.020
 13J  plan-1  C3   0.020
 13J  plan-1  C11  0.020
 13J  plan-1  C12  0.020
 13J  plan-1  C15  0.020
 13J  plan-1  H9   0.020
 13J  plan-1  H13  0.020
 13J  plan-1  H14  0.020
 13J  plan-1  H15  0.020
 13J  plan-2  C4   0.020
 13J  plan-2  C7   0.020
 13J  plan-2  C6   0.020
 13J  plan-2  C13  0.020
 13J  plan-2  C5   0.020
 13J  plan-2  C14  0.020
 13J  plan-2  C29  0.020
 13J  plan-2  N36  0.020
 13J  plan-2  H1   0.020
 13J  plan-2  H2   0.020
 13J  plan-2  H3   0.020
 13J  plan-2  H16  0.020
 13J  plan-3  C9   0.020
 13J  plan-3  C16  0.020
 13J  plan-3  C10  0.020
 13J  plan-3  C11  0.020
 13J  plan-3  C15  0.020
 13J  plan-3  C17  0.020
 13J  plan-3  C24  0.020
 13J  plan-3  N30  0.020
 13J  plan-3  N31  0.020
 13J  plan-3  N32  0.020
 13J  plan-3  N33  0.020
 13J  plan-3  N35  0.020
 13J  plan-3  H4   0.020
 13J  plan-4  C19  0.020
 13J  plan-4  C22  0.020
 13J  plan-4  C23  0.020
 13J  plan-4  C28  0.020
 13J  plan-4  N34  0.020
 13J  plan-4  O38  0.020
 13J  plan-5  C17  0.020
 13J  plan-5  N35  0.020
 13J  plan-5  H31  0.020
 13J  plan-5  H32  0.020
 13J  plan-6  C18  0.020
 13J  plan-6  C12  0.020
 13J  plan-6  C14  0.020
 13J  plan-6  N36  0.020
 13J  plan-6  O37  0.020
 13J  plan-6  H33  0.020

