# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:23:30 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 3-{4-amino-1-[(3R)-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
 13L  13L  3-{4-amino-1-[(3R)-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_13L
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
 13L  C4   C  CR16  0  -0.320   -8.2076  -0.8153   0.7457
 13L  C7   C  CR16  0  -0.295   -6.3518   0.0739  -1.1106
 13L  C6   C  CR16  0  -0.338   -6.8580  -1.0518   0.9473
 13L  C9   C  CR16  0   0.059    2.8728   3.7915   0.8329
 13L  C13  C  CR6   0   0.163   -8.6645  -0.1319  -0.3769
 13L  C20  C  CH2   0  -0.440    6.1182  -0.5433  -2.6875
 13L  C21  C  CH2   0  -0.444    4.7233  -0.1855  -2.1876
 13L  C8   C  CR16  0  -0.359   -1.0183  -0.2629   0.0648
 13L  C18  C  C     0   0.531   -3.4531  -0.4511  -0.3091
 13L  C16  C  CR56  0   0.589    2.9692   1.6713   0.2530
 13L  C19  C  C     0   0.567    7.8955  -0.7256   0.2711
 13L  C26  C  CH3   0  -0.641  -10.4484   1.6260  -0.5624
 13L  C1   C  CR16  0  -0.227   -0.8481  -2.8098   1.1399
 13L  C2   C  CR16  0  -0.281    0.2928  -2.0342   1.0218
 13L  C3   C  CR16  0  -0.298   -2.0797  -2.3120   0.7384
 13L  C5   C  CR16  0  -0.304   -7.7081   0.3008  -1.2916
 13L  C10  C  CR56  0  -0.271    1.6423   1.4418   0.6266
 13L  C11  C  CR6   0   0.057    0.2143  -0.7471   0.4894
 13L  C12  C  CR6   0  -0.018   -2.1715  -1.0309   0.2007
 13L  C14  C  CR6   0   0.360   -5.9113  -0.6098   0.0235
 13L  C15  C  CR5   0   0.278    1.4248   0.0670   0.3367
 13L  C17  C  CR6   0   0.434    0.9766   2.5474   1.2073
 13L  C22  C  CH2   0  -0.323    6.7667  -1.5832  -1.7836
 13L  C23  C  CH2   0  -0.307    5.4671  -0.8522   0.1266
 13L  C24  C  CH1   0  -0.094    4.7747   0.2228  -0.7174
 13L  C25  C  CH3   0  -0.649   10.4117  -0.5297   0.4678
 13L  C27  C  CH3   0  -0.645  -10.6375  -0.5068  -1.8874
 13L  C28  C  CH2   0  -0.596    9.2371  -0.9277  -0.4092
 13L  C29  C  CH1   0  -0.326  -10.1369   0.1293  -0.5908
 13L  N30  N  N     0  -0.465    3.6239   2.8325   0.3329
 13L  N31  N  N     0  -0.476    1.6179   3.7162   1.2728
 13L  N32  N  N     0  -0.272    2.5228  -0.4650  -0.1464
 13L  N33  N  NR5   0  -0.384    3.4532   0.4974  -0.1954
 13L  N34  N  NT    0  -0.461    6.7876  -1.1118  -0.4086
 13L  N35  N  NH2   0  -0.814   -0.2655   2.4902   1.6922
 13L  N36  N  NH1   0  -0.759   -4.5715  -0.9152   0.2966
 13L  O37  O  O     0  -0.460   -3.4527   0.3828  -1.1987
 13L  O38  O  O     0  -0.501    7.8263  -0.2397   1.3919
 13L  H1   H  HCR6  0   0.251   -8.9168  -1.1729   1.4829
 13L  H2   H  HCR6  0   0.276   -5.6565   0.4274  -1.8538
 13L  H3   H  HCR6  0   0.267   -6.5370  -1.5866   1.8341
 13L  H4   H  HCR6  0   0.256    3.3332   4.7710   0.9101
 13L  H5   H  HCH2  0   0.250    6.0626  -0.9286  -3.7069
 13L  H6   H  HCH2  0   0.233    6.7483   0.3500  -2.7146
 13L  H7   H  HCH2  0   0.256    4.2963   0.6239  -2.7830
 13L  H8   H  HCH2  0   0.237    4.0623  -1.0502  -2.2945
 13L  H9   H  HCR6  0   0.276   -1.0837   0.7124  -0.4019
 13L  H10  H  HCH3  0   0.229  -11.5222   1.7962  -0.6565
 13L  H11  H  HCH3  0   0.230  -10.1169   2.0838   0.3703
 13L  H12  H  HCH3  0   0.219   -9.9595   2.1510  -1.3859
 13L  H13  H  HCR6  0   0.272   -0.7807  -3.8099   1.5464
 13L  H14  H  HCR6  0   0.266    1.2488  -2.4230   1.3467
 13L  H15  H  HCR6  0   0.267   -2.9505  -2.9499   0.8207
 13L  H16  H  HCR6  0   0.247   -8.0176   0.8320  -2.1842
 13L  H17  H  HCH2  0   0.247    6.1913  -2.5141  -1.8164
 13L  H18  H  HCH2  0   0.278    7.7677  -1.8231  -2.1275
 13L  H19  H  HCH2  0   0.276    5.5435  -0.5357   1.1634
 13L  H20  H  HCH2  0   0.254    4.8812  -1.7763   0.0975
 13L  H21  H  HCH1  0   0.274    5.3330   1.1563  -0.6184
 13L  H22  H  HCH3  0   0.227   10.3609   0.5166   0.7651
 13L  H23  H  HCH3  0   0.226   10.4614  -1.1342   1.3726
 13L  H24  H  HCH3  0   0.231   11.3430  -0.6748  -0.0792
 13L  H25  H  HCH3  0   0.231  -10.4452  -1.5801  -1.9059
 13L  H26  H  HCH3  0   0.230  -11.7125  -0.3567  -1.9996
 13L  H27  H  HCH3  0   0.218  -10.1511  -0.0651  -2.7594
 13L  H28  H  HCH2  0   0.267    9.3424  -1.9727  -0.7128
 13L  H29  H  HCH2  0   0.264    9.2544  -0.3479  -1.3369
 13L  H30  H  HCH1  0   0.239  -10.6741  -0.3376   0.2408
 13L  H31  H  HNH2  0   0.413   -0.7317   1.6122   1.8394
 13L  H32  H  HNH2  0   0.407   -0.6304   3.2895   2.1834
 13L  H33  H  HNH1  0   0.420   -4.4370  -1.4968   1.1091

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
 13L  C27  C29  single    1.529  0.020  1.529
 13L  C29  C26  single    1.529  0.020  1.529
 13L  C29  C13  single    1.511  0.020  1.511
 13L  C4   C13  aromatic  1.391  0.020  1.391
 13L  C4   C6   aromatic  1.385  0.020  1.385
 13L  C13  C5   aromatic  1.392  0.020  1.392
 13L  C6   C14  aromatic  1.395  0.020  1.395
 13L  C5   C7   aromatic  1.387  0.020  1.387
 13L  C14  C7   aromatic  1.396  0.020  1.396
 13L  C14  N36  single    1.401  0.020  1.401
 13L  N36  C18  single    1.354  0.020  1.354
 13L  C3   C1   aromatic  1.388  0.020  1.388
 13L  C3   C12  aromatic  1.392  0.020  1.392
 13L  C18  C12  single    1.496  0.020  1.496
 13L  C18  O37  double    1.219  0.020  1.219
 13L  C1   C2   aromatic  1.385  0.020  1.385
 13L  C12  C8   aromatic  1.392  0.020  1.392
 13L  C2   C11  aromatic  1.395  0.020  1.395
 13L  C8   C11  aromatic  1.391  0.020  1.391
 13L  C11  C15  single    1.467  0.020  1.467
 13L  C25  C28  single    1.519  0.020  1.519
 13L  C15  N32  aromatic  1.312  0.020  1.312
 13L  C15  C10  aromatic  1.422  0.020  1.422
 13L  N32  N33  aromatic  1.339  0.020  1.339
 13L  C22  N34  single    1.454  0.020  1.454
 13L  C22  C20  single    1.523  0.020  1.523
 13L  C23  N34  single    1.448  0.020  1.448
 13L  C23  C24  single    1.532  0.020  1.532
 13L  N34  C19  single    1.356  0.020  1.356
 13L  N35  C17  single    1.335  0.020  1.335
 13L  C28  C19  single    1.518  0.020  1.518
 13L  C10  C17  aromatic  1.415  0.020  1.415
 13L  C10  C16  aromatic  1.397  0.020  1.397
 13L  C19  O38  double    1.224  0.020  1.224
 13L  N33  C24  single    1.447  0.020  1.447
 13L  N33  C16  aromatic  1.347  0.020  1.347
 13L  C20  C21  single    1.524  0.020  1.524
 13L  C21  C24  single    1.527  0.020  1.527
 13L  C17  N31  aromatic  1.335  0.020  1.335
 13L  C16  N30  aromatic  1.335  0.020  1.335
 13L  N31  C9   aromatic  1.332  0.020  1.332
 13L  N30  C9   aromatic  1.317  0.020  1.317
 13L  C4   H1   single    0.930  0.020  1.080
 13L  C7   H2   single    0.930  0.020  1.080
 13L  C6   H3   single    0.930  0.020  1.080
 13L  C9   H4   single    0.930  0.020  1.080
 13L  C20  H5   single    0.970  0.020  1.090
 13L  C20  H6   single    0.970  0.020  1.090
 13L  C21  H7   single    0.970  0.020  1.090
 13L  C21  H8   single    0.970  0.020  1.090
 13L  C8   H9   single    0.930  0.020  1.080
 13L  C26  H10  single    0.970  0.020  1.090
 13L  C26  H11  single    0.970  0.020  1.090
 13L  C26  H12  single    0.970  0.020  1.090
 13L  C1   H13  single    0.930  0.020  1.080
 13L  C2   H14  single    0.930  0.020  1.080
 13L  C3   H15  single    0.930  0.020  1.080
 13L  C5   H16  single    0.930  0.020  1.080
 13L  C22  H17  single    0.970  0.020  1.090
 13L  C22  H18  single    0.970  0.020  1.090
 13L  C23  H19  single    0.970  0.020  1.090
 13L  C23  H20  single    0.970  0.020  1.090
 13L  C24  H21  single    0.970  0.020  1.090
 13L  C25  H22  single    0.970  0.020  1.090
 13L  C25  H23  single    0.970  0.020  1.090
 13L  C25  H24  single    0.970  0.020  1.090
 13L  C27  H25  single    0.970  0.020  1.090
 13L  C27  H26  single    0.970  0.020  1.090
 13L  C27  H27  single    0.970  0.020  1.090
 13L  C28  H28  single    0.970  0.020  1.090
 13L  C28  H29  single    0.970  0.020  1.090
 13L  C29  H30  single    0.970  0.020  1.090
 13L  N35  H31  single    0.860  0.020  1.020
 13L  N35  H32  single    0.860  0.020  1.020
 13L  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
 13L  H1   C4   C13  119.74  3.000
 13L  H1   C4   C6   118.84  3.000
 13L  C13  C4   C6   121.42  3.000
 13L  H2   C7   C14  121.17  3.000
 13L  H2   C7   C5   119.17  3.000
 13L  C14  C7   C5   119.66  3.000
 13L  H3   C6   C14  119.82  3.000
 13L  H3   C6   C4   119.45  3.000
 13L  C14  C6   C4   120.73  3.000
 13L  H4   C9   N31  115.29  3.000
 13L  H4   C9   N30  116.26  3.000
 13L  N31  C9   N30  128.44  3.000
 13L  C29  C13  C5   121.52  3.000
 13L  C5   C13  C4   117.20  3.000
 13L  C29  C13  C4   121.28  3.000
 13L  H6   C20  H5   107.14  3.000
 13L  H6   C20  C22  109.10  3.000
 13L  H5   C20  C22  109.58  3.000
 13L  H6   C20  C21  110.10  3.000
 13L  H5   C20  C21  110.04  3.000
 13L  C22  C20  C21  110.81  3.000
 13L  H8   C21  H7   107.25  3.000
 13L  H8   C21  C24  109.02  3.000
 13L  H7   C21  C24  109.88  3.000
 13L  H8   C21  C20  109.60  3.000
 13L  H7   C21  C20  110.67  3.000
 13L  C24  C21  C20  110.35  3.000
 13L  H9   C8   C12  119.26  3.000
 13L  H9   C8   C11  119.91  3.000
 13L  C12  C8   C11  120.82  3.000
 13L  O37  C18  N36  124.14  3.000
 13L  O37  C18  C12  120.88  3.000
 13L  N36  C18  C12  114.98  3.000
 13L  N33  C16  N30  126.99  3.000
 13L  N30  C16  C10  126.33  3.000
 13L  N33  C16  C10  106.68  3.000
 13L  O38  C19  N34  121.75  3.000
 13L  O38  C19  C28  120.89  3.000
 13L  N34  C19  C28  117.36  3.000
 13L  H12  C26  H11  107.88  3.000
 13L  H12  C26  H10  107.49  3.000
 13L  H11  C26  H10  107.90  3.000
 13L  H12  C26  C29  111.43  3.000
 13L  H11  C26  C29  111.40  3.000
 13L  H10  C26  C29  110.58  3.000
 13L  H13  C1   C3   119.72  3.000
 13L  H13  C1   C2   119.91  3.000
 13L  C3   C1   C2   120.38  3.000
 13L  H14  C2   C11  119.73  3.000
 13L  H14  C2   C1   120.08  3.000
 13L  C11  C2   C1   120.20  3.000
 13L  H15  C3   C12  121.23  3.000
 13L  H15  C3   C1   118.72  3.000
 13L  C12  C3   C1   120.01  3.000
 13L  H16  C5   C13  119.81  3.000
 13L  H16  C5   C7   117.83  3.000
 13L  C13  C5   C7   122.35  3.000
 13L  C17  C10  C15  140.10  3.000
 13L  C17  C10  C16  115.34  3.000
 13L  C15  C10  C16  104.45  3.000
 13L  C15  C11  C2   120.35  3.000
 13L  C15  C11  C8   120.43  3.000
 13L  C2   C11  C8   119.18  3.000
 13L  C3   C12  C18  122.99  3.000
 13L  C18  C12  C8   117.55  3.000
 13L  C3   C12  C8   119.39  3.000
 13L  N36  C14  C6   116.81  3.000
 13L  N36  C14  C7   124.54  3.000
 13L  C6   C14  C7   118.64  3.000
 13L  N32  C15  C11  120.26  3.000
 13L  N32  C15  C10  109.82  3.000
 13L  C11  C15  C10  129.92  3.000
 13L  N35  C17  N31  117.83  3.000
 13L  N31  C17  C10  118.57  3.000
 13L  N35  C17  C10  123.60  3.000
 13L  H18  C22  H17  106.69  3.000
 13L  H18  C22  N34  110.98  3.000
 13L  H17  C22  N34  108.16  3.000
 13L  H18  C22  C20  110.84  3.000
 13L  H17  C22  C20  109.82  3.000
 13L  N34  C22  C20  110.25  3.000
 13L  H20  C23  H19  108.00  3.000
 13L  H20  C23  N34  109.08  3.000
 13L  H19  C23  N34  109.92  3.000
 13L  H20  C23  C24  109.62  3.000
 13L  H19  C23  C24  110.67  3.000
 13L  N34  C23  C24  109.52  3.000
 13L  H21  C24  N33  105.78  3.000
 13L  H21  C24  C23  108.58  3.000
 13L  N33  C24  C23  110.31  3.000
 13L  H21  C24  C21  109.46  3.000
 13L  N33  C24  C21  111.55  3.000
 13L  C23  C24  C21  110.98  3.000
 13L  H24  C25  H23  107.70  3.000
 13L  H24  C25  H22  107.75  3.000
 13L  H23  C25  H22  107.97  3.000
 13L  H24  C25  C28  109.64  3.000
 13L  H23  C25  C28  111.68  3.000
 13L  H22  C25  C28  111.93  3.000
 13L  H27  C27  H26  107.53  3.000
 13L  H27  C27  H25  107.82  3.000
 13L  H26  C27  H25  107.90  3.000
 13L  H27  C27  C29  111.30  3.000
 13L  H26  C27  C29  110.64  3.000
 13L  H25  C27  C29  111.48  3.000
 13L  H29  C28  H28  105.64  3.000
 13L  H29  C28  C25  109.78  3.000
 13L  H28  C28  C25  109.65  3.000
 13L  H29  C28  C19  108.87  3.000
 13L  H28  C28  C19  109.69  3.000
 13L  C25  C28  C19  112.95  3.000
 13L  H30  C29  C27  107.83  3.000
 13L  H30  C29  C26  107.66  3.000
 13L  C27  C29  C26  110.88  3.000
 13L  H30  C29  C13  107.28  3.000
 13L  C26  C29  C13  111.42  3.000
 13L  C27  C29  C13  111.55  3.000
 13L  C16  N30  C9   112.11  3.000
 13L  C17  N31  C9   119.07  3.000
 13L  N33  N32  C15  107.66  3.000
 13L  N32  N33  C24  120.74  3.000
 13L  C24  N33  C16  127.86  3.000
 13L  N32  N33  C16  111.38  3.000
 13L  C23  N34  C22  113.24  3.000
 13L  C23  N34  C19  120.57  3.000
 13L  C22  N34  C19  125.33  3.000
 13L  H32  N35  H31  117.00  3.000
 13L  H32  N35  C17  118.72  3.000
 13L  H31  N35  C17  121.50  3.000
 13L  H33  N36  C14  114.23  3.000
 13L  H33  N36  C18  116.62  3.000
 13L  C14  N36  C18  128.90  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
 13L  CONST_01  C7   C5   C13  C4      0.00   0.0  0
 13L  CONST_02  C7   C14  C6   C4      0.00   0.0  0
 13L  CONST_03  C5   C13  C4   C6      0.00   0.0  0
 13L  CONST_04  C5   C7   C14  C6      0.00   0.0  0
 13L  CONST_05  C10  C17  N31  C9      0.00   0.0  0
 13L  CONST_06  C10  C16  N30  C9      0.00   0.0  0
 13L  CONST_07  N33  C16  N30  C9    180.00   0.0  0
 13L  CONST_08  C14  C6   C4   C13     0.00   0.0  0
 13L  CONST_09  C14  C7   C5   C13     0.00   0.0  0
 13L  CONST_10  C1   C3   C12  C8      0.00   0.0  0
 13L  CONST_11  C1   C2   C11  C8      0.00   0.0  0
 13L  CONST_14  C11  C15  C10  C16   180.00   0.0  0
 13L  CONST_15  N32  C15  C10  C16     0.00   0.0  0
 13L  CONST_16  N31  C17  C10  C16     0.00   0.0  0
 13L  CONST_17  C15  N32  N33  C16     0.00   0.0  0
 13L  CONST_18  N31  C9   N30  C16     0.00   0.0  0
 13L  CONST_19  C15  C11  C2   C1    180.00   0.0  0
 13L  CONST_20  C12  C3   C1   C2      0.00   0.0  0
 13L  CONST_21  C12  C8   C11  C2      0.00   0.0  0
 13L  CONST_24  C11  C2   C1   C3      0.00   0.0  0
 13L  CONST_25  C11  C8   C12  C3      0.00   0.0  0
 13L  CONST_26  N33  N32  C15  C10     0.00   0.0  0
 13L  CONST_27  N32  N33  C16  C10     0.00   0.0  0
 13L  CONST_28  N33  N32  C15  C11   180.00   0.0  0
 13L  CONST_29  C17  C10  C15  C11     0.00   0.0  0
 13L  CONST_30  C15  C11  C8   C12   180.00   0.0  0
 13L  CONST_31  N31  C17  C10  C15   180.00   0.0  0
 13L  CONST_32  N33  C16  C10  C15     0.00   0.0  0
 13L  CONST_33  N30  C16  C10  C15   180.00   0.0  0
 13L  CONST_34  N32  C15  C10  C17   180.00   0.0  0
 13L  CONST_35  N33  C16  C10  C17   180.00   0.0  0
 13L  CONST_36  N30  C16  C10  C17     0.00   0.0  0
 13L  CONST_37  N30  C9   N31  C17     0.00   0.0  0
 13L  CONST_38  N32  N33  C16  N30   180.00   0.0  0
 13L  CONST_39  C24  N33  C16  C10   180.00   0.0  0
 13L  CONST_40  C24  N33  N32  C15   180.00   0.0  0
 13L  CONST_41  N30  C16  N33  C24     0.00   0.0  0
 13L  CONST_42  N36  C14  C6   C4    180.00   0.0  0
 13L  CONST_43  C29  C13  C5   C7    180.00   0.0  0
 13L  CONST_44  C29  C13  C4   C6    180.00   0.0  0
 13L  CONST_45  N35  C17  N31  C9    180.00   0.0  0
 13L  CONST_46  C1   C3   C12  C18   180.00   0.0  0
 13L  CONST_47  C11  C8   C12  C18   180.00   0.0  0
 13L  CONST_48  N35  C17  C10  C16   180.00   0.0  0
 13L  CONST_49  N36  C14  C7   C5    180.00   0.0  0
 13L  CONST_50  N35  C17  C10  C15     0.00   0.0  0
 13L  CONST_51  H16  C5   C13  C4    180.00   0.0  0
 13L  CONST_52  H3   C6   C14  C7    180.00   0.0  0
 13L  CONST_53  H2   C7   C14  C6    180.00   0.0  0
 13L  CONST_54  H15  C3   C12  C8    180.00   0.0  0
 13L  CONST_55  H14  C2   C11  C8    180.00   0.0  0
 13L  CONST_56  H4   C9   N30  C16   180.00   0.0  0
 13L  CONST_57  H9   C8   C11  C2    180.00   0.0  0
 13L  CONST_58  H1   C4   C13  C5    180.00   0.0  0
 13L  CONST_59  H13  C1   C2   C11   180.00   0.0  0
 13L  CONST_60  C14  N36  C18  C12   180.00   0.0  0
 13L  CONST_61  C28  C19  N34  C22     0.00   0.0  0
 13L  CONST_62  O38  C19  N34  C22   180.00   0.0  0
 13L  CONST_63  C28  C19  N34  C23   180.00   0.0  0
 13L  CONST_64  O38  C19  N34  C23     0.00   0.0  0
 13L  CONST_65  C18  N36  C14  C7      0.00   0.0  0
 13L  CONST_66  C18  N36  C14  C6    180.00   0.0  0
 13L  CONST_67  H33  N36  C14  C7    180.00   0.0  0
 13L  CONST_68  H31  N35  C17  C10     0.00   0.0  0
 13L  CONST_69  H32  N35  C17  C10   180.00   0.0  0
 13L  CONST_70  O37  C18  N36  C14     0.00   0.0  0
 13L  Var_01    C23  N34  C22  C20    60.24  30.0  1
 13L  Var_02    N34  C22  C20  C21   -55.55  30.0  1
 13L  Var_03    C24  C23  N34  C22   -60.09  30.0  1
 13L  Var_04    C24  C21  C20  C22    53.05  30.0  1
 13L  Var_05    C27  C29  C13  C4   -119.95  30.0  2
 13L  Var_06    N36  C18  C12  C8   -153.89  30.0  2
 13L  Var_07    N34  C19  C28  C25  -176.97  30.0  3
 13L  Var_08    H25  C27  C29  C13    56.78  30.0  3
 13L  Var_09    H10  C26  C29  C13  -176.51  30.0  3
 13L  Var_10    H22  C25  C28  C19   -59.22  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
 13L  chir_01  C24  C23  N33  C21  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
 13L  plan-1  C4   0.020
 13L  plan-1  C7   0.020
 13L  plan-1  C6   0.020
 13L  plan-1  C13  0.020
 13L  plan-1  C5   0.020
 13L  plan-1  C14  0.020
 13L  plan-1  C29  0.020
 13L  plan-1  N36  0.020
 13L  plan-1  H1   0.020
 13L  plan-1  H2   0.020
 13L  plan-1  H3   0.020
 13L  plan-1  H16  0.020
 13L  plan-2  C8   0.020
 13L  plan-2  C18  0.020
 13L  plan-2  C1   0.020
 13L  plan-2  C2   0.020
 13L  plan-2  C3   0.020
 13L  plan-2  C11  0.020
 13L  plan-2  C12  0.020
 13L  plan-2  C15  0.020
 13L  plan-2  H9   0.020
 13L  plan-2  H13  0.020
 13L  plan-2  H14  0.020
 13L  plan-2  H15  0.020
 13L  plan-3  C9   0.020
 13L  plan-3  C16  0.020
 13L  plan-3  C10  0.020
 13L  plan-3  C11  0.020
 13L  plan-3  C15  0.020
 13L  plan-3  C17  0.020
 13L  plan-3  C24  0.020
 13L  plan-3  N30  0.020
 13L  plan-3  N31  0.020
 13L  plan-3  N32  0.020
 13L  plan-3  N33  0.020
 13L  plan-3  N35  0.020
 13L  plan-3  H4   0.020
 13L  plan-4  C19  0.020
 13L  plan-4  C22  0.020
 13L  plan-4  C23  0.020
 13L  plan-4  C28  0.020
 13L  plan-4  N34  0.020
 13L  plan-4  O38  0.020
 13L  plan-5  C17  0.020
 13L  plan-5  N35  0.020
 13L  plan-5  H31  0.020
 13L  plan-5  H32  0.020
 13L  plan-6  C18  0.020
 13L  plan-6  C12  0.020
 13L  plan-6  C14  0.020
 13L  plan-6  N36  0.020
 13L  plan-6  O37  0.020
 13L  plan-6  H33  0.020

