# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 02:24:02 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c1
#
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
 18R  18R  3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide  ligand  72  39  .  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_18R
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
 18R  C1   C  C     0   0.534    3.1960   0.0296   0.8204
 18R  N1   N  NH1   0  -0.763    4.3899  -0.2802   0.2628
 18R  O1   O  O     0  -0.460    3.0575   0.7793   1.7719
 18R  N2   N  NT    0  -0.469   -6.9382  -1.4279   0.1342
 18R  C2   C  C     0   0.542   -8.0998  -1.1598  -0.5099
 18R  O2   O  O     0  -0.500   -9.1802  -1.5438  -0.0766
 18R  C3   C  CH1   0  -0.093   -5.0624   0.0216   0.6885
 18R  C4   C  CH2   0  -0.443   -5.0671  -0.5101   2.1195
 18R  C5   C  CH2   0  -0.443   -6.4492  -1.0364   2.4909
 18R  C6   C  CH2   0  -0.321   -6.9515  -2.0366   1.4570
 18R  C7   C  CH2   0  -0.318   -5.6089  -1.0298  -0.2821
 18R  N3   N  N     0  -0.476   -2.0764   3.9153  -0.7411
 18R  C8   C  CR16  0   0.059   -3.3619   3.8521  -0.3989
 18R  N4   N  N     0  -0.464   -4.0651   2.7954  -0.0470
 18R  C9   C  CR6   0   0.436   -1.3466   2.7975  -0.7306
 18R  N5   N  NR5   0  -0.385   -3.7393   0.4402   0.2806
 18R  N6   N  N     0  -0.273   -2.7320  -0.4410   0.2158
 18R  C10  C  CR5   0   0.279   -1.6513   0.2165  -0.1326
 18R  C11  C  CR56  0  -0.272   -1.9603   1.5928  -0.3115
 18R  C12  C  CR56  0   0.590   -3.3238   1.6852  -0.0217
 18R  C13  C  CR6   0   0.057   -0.3698  -0.4841  -0.2691
 18R  C14  C  CR16  0  -0.363    0.7854   0.0482   0.2931
 18R  C15  C  CR6   0  -0.015    2.0076  -0.6068   0.1701
 18R  C16  C  CR16  0  -0.301    2.0624  -1.8298  -0.4927
 18R  C17  C  CR16  0  -0.227    0.9075  -2.3795  -1.0312
 18R  C18  C  CR16  0  -0.281   -0.3012  -1.7119  -0.9279
 18R  C19  C  C1    0  -0.329   -8.0379  -0.3814  -1.7789
 18R  C20  C  C2    0  -0.469   -9.1029  -0.2901  -2.5684
 18R  C21  C  CR6   0   0.218    8.0617  -0.1021   0.1702
 18R  C22  C  CR16  0  -0.433    6.7312  -0.4101  -0.1003
 18R  C23  C  CR16  0  -0.354    8.3232   0.7609   1.2318
 18R  C24  C  CT    0  -0.178    9.1615  -0.7162  -0.6907
 18R  C25  C  CR6   0   0.408    5.6781   0.1113   0.6505
 18R  C26  C  CR16  0  -0.222    7.2801   1.2812   1.9848
 18R  C27  C  CH3   0  -0.629    8.9462  -0.3150  -2.1560
 18R  C28  C  CH3   0  -0.665   10.5547  -0.2512  -0.2656
 18R  C29  C  CH3   0  -0.630    9.1099  -2.2455  -0.5680
 18R  C30  C  CR16  0  -0.338    5.9572   0.9712   1.7137
 18R  H1   H  HNH1  0   0.422    4.3659  -0.8438  -0.5732
 18R  H2   H  HCH1  0   0.277   -5.6904   0.9133   0.6275
 18R  H3   H  HCH2  0   0.239   -4.3346  -1.3184   2.2008
 18R  H4   H  HCH2  0   0.257   -4.7561   0.2788   2.8071
 18R  H5   H  HCH2  0   0.251   -6.4127  -1.5154   3.4709
 18R  H6   H  HCH2  0   0.235   -7.1617  -0.2102   2.5647
 18R  H7   H  HCH2  0   0.273   -7.9560  -2.3737   1.6930
 18R  H8   H  HCH2  0   0.244   -6.3010  -2.9170   1.4403
 18R  H9   H  HCH2  0   0.267   -4.9625  -1.9125  -0.2667
 18R  H10  H  HCH2  0   0.280   -5.5972  -0.6547  -1.3008
 18R  H11  H  HCR6  0   0.256   -3.8953   4.7966  -0.4245
 18R  H12  H  HNH2  0   0.407    0.2732   3.7542  -1.4769
 18R  H13  H  HNH2  0   0.414    0.4838   2.0603  -1.2800
 18R  H14  H  HCR6  0   0.280    0.7363   0.9706   0.8587
 18R  H15  H  HCR6  0   0.267    2.9873  -2.3869  -0.5730
 18R  H16  H  HCR6  0   0.273    0.9541  -3.3352  -1.5355
 18R  H17  H  HCR6  0   0.266   -1.1949  -2.1383  -1.3642
 18R  H18  H  H     0   0.269   -7.1324   0.1343  -2.0649
 18R  H19  H  H     0   0.261   -9.0663   0.2834  -3.4842
 18R  H20  H  H     0   0.258  -10.0371  -0.7824  -2.3333
 18R  H21  H  HCR6  0   0.259    6.4949  -1.0802  -0.9204
 18R  H22  H  HCR6  0   0.251    9.3363   1.0390   1.4847
 18R  H23  H  HCR6  0   0.255    7.4996   1.9487   2.8085
 18R  H24  H  HCH3  0   0.229    8.9717   0.7695  -2.2754
 18R  H25  H  HCH3  0   0.228    9.7339  -0.7387  -2.7826
 18R  H26  H  HCH3  0   0.228    7.9916  -0.6721  -2.5446
 18R  H27  H  HCH3  0   0.231   10.6709   0.8305  -0.3528
 18R  H28  H  HCH3  0   0.231   10.7861  -0.5360   0.7622
 18R  H29  H  HCH3  0   0.238   11.3047  -0.7144  -0.9081
 18R  H30  H  HCH3  0   0.228    9.8856  -2.6992  -1.1885
 18R  H31  H  HCH3  0   0.229    9.2780  -2.5641   0.4625
 18R  H32  H  HCH3  0   0.228    8.1504  -2.6536  -0.8896
 18R  H33  H  HCR6  0   0.278    5.1731   1.3951   2.3177
 18R  N7   N  NH2   0  -0.814   -0.0723   2.8808  -1.1152

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
 18R  C29  C24  single    1.535  0.020  1.535
 18R  C28  C24  single    1.529  0.020  1.529
 18R  C24  C27  single    1.534  0.020  1.534
 18R  C24  C21  single    1.526  0.020  1.526
 18R  C21  C22  aromatic  1.392  0.020  1.392
 18R  C21  C23  aromatic  1.393  0.020  1.393
 18R  C22  C25  aromatic  1.394  0.020  1.394
 18R  C23  C26  aromatic  1.388  0.020  1.388
 18R  C25  N1   single    1.401  0.020  1.401
 18R  C25  C30  aromatic  1.396  0.020  1.396
 18R  C26  C30  aromatic  1.386  0.020  1.386
 18R  N1   C1   single    1.354  0.020  1.354
 18R  C16  C17  aromatic  1.388  0.020  1.388
 18R  C16  C15  aromatic  1.392  0.020  1.392
 18R  C1   C15  single    1.497  0.020  1.497
 18R  C1   O1   double    1.219  0.020  1.219
 18R  C17  C18  aromatic  1.385  0.020  1.385
 18R  C15  C14  aromatic  1.392  0.020  1.392
 18R  C18  C13  aromatic  1.395  0.020  1.395
 18R  C14  C13  aromatic  1.391  0.020  1.391
 18R  C13  C10  single    1.467  0.020  1.467
 18R  C10  N6   aromatic  1.312  0.020  1.312
 18R  C10  C11  aromatic  1.422  0.020  1.422
 18R  C20  C19  double    1.329  0.020  1.329
 18R  N6   N5   aromatic  1.340  0.020  1.340
 18R  C7   N2   single    1.449  0.020  1.449
 18R  C7   C3   single    1.532  0.020  1.532
 18R  C6   N2   single    1.456  0.020  1.456
 18R  C6   C5   single    1.524  0.020  1.524
 18R  N2   C2   single    1.355  0.020  1.355
 18R  C11  C9   aromatic  1.415  0.020  1.415
 18R  C11  C12  aromatic  1.397  0.020  1.397
 18R  C19  C2   single    1.490  0.020  1.490
 18R  N7   C9   single    1.334  0.020  1.334
 18R  C2   O2   double    1.226  0.020  1.226
 18R  N5   C3   single    1.446  0.020  1.446
 18R  N5   C12  aromatic  1.347  0.020  1.347
 18R  C4   C3   single    1.527  0.020  1.527
 18R  C4   C5   single    1.525  0.020  1.525
 18R  C9   N3   aromatic  1.335  0.020  1.335
 18R  C12  N4   aromatic  1.335  0.020  1.335
 18R  N3   C8   aromatic  1.332  0.020  1.332
 18R  N4   C8   aromatic  1.317  0.020  1.317
 18R  N1   H1   single    0.860  0.020  1.020
 18R  C3   H2   single    0.970  0.020  1.090
 18R  C4   H3   single    0.970  0.020  1.090
 18R  C4   H4   single    0.970  0.020  1.090
 18R  C5   H5   single    0.970  0.020  1.090
 18R  C5   H6   single    0.970  0.020  1.090
 18R  C6   H7   single    0.970  0.020  1.090
 18R  C6   H8   single    0.970  0.020  1.090
 18R  C7   H9   single    0.970  0.020  1.090
 18R  C7   H10  single    0.970  0.020  1.090
 18R  C8   H11  single    0.930  0.020  1.080
 18R  N7   H12  single    0.860  0.020  1.020
 18R  N7   H13  single    0.860  0.020  1.020
 18R  C14  H14  single    0.930  0.020  1.080
 18R  C16  H15  single    0.930  0.020  1.080
 18R  C17  H16  single    0.930  0.020  1.080
 18R  C18  H17  single    0.930  0.020  1.080
 18R  C19  H18  single    0.930  0.020  1.080
 18R  C20  H19  single    0.930  0.020  1.080
 18R  C20  H20  single    0.930  0.020  1.080
 18R  C22  H21  single    0.930  0.020  1.080
 18R  C23  H22  single    0.930  0.020  1.080
 18R  C26  H23  single    0.930  0.020  1.080
 18R  C27  H24  single    0.970  0.020  1.090
 18R  C27  H25  single    0.970  0.020  1.090
 18R  C27  H26  single    0.970  0.020  1.090
 18R  C28  H27  single    0.970  0.020  1.090
 18R  C28  H28  single    0.970  0.020  1.090
 18R  C28  H29  single    0.970  0.020  1.090
 18R  C29  H30  single    0.970  0.020  1.090
 18R  C29  H31  single    0.970  0.020  1.090
 18R  C29  H32  single    0.970  0.020  1.090
 18R  C30  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
 18R  C15  C1   O1   120.69  3.000
 18R  O1   C1   N1   124.22  3.000
 18R  C15  C1   N1   115.09  3.000
 18R  H1   N1   C25  114.04  3.000
 18R  H1   N1   C1   116.64  3.000
 18R  C25  N1   C1   129.28  3.000
 18R  C7   N2   C6   112.60  3.000
 18R  C6   N2   C2   120.44  3.000
 18R  C7   N2   C2   126.56  3.000
 18R  C19  C2   O2   120.09  3.000
 18R  O2   C2   N2   121.71  3.000
 18R  C19  C2   N2   118.20  3.000
 18R  H2   C3   N5   105.89  3.000
 18R  H2   C3   C7   108.65  3.000
 18R  N5   C3   C7   110.26  3.000
 18R  H2   C3   C4   109.57  3.000
 18R  N5   C3   C4   111.59  3.000
 18R  C7   C3   C4   110.72  3.000
 18R  H4   C4   H3   107.24  3.000
 18R  H4   C4   C5   110.75  3.000
 18R  H3   C4   C5   109.50  3.000
 18R  H4   C4   C3   109.75  3.000
 18R  H3   C4   C3   108.96  3.000
 18R  C5   C4   C3   110.57  3.000
 18R  H6   C5   H5   107.02  3.000
 18R  H6   C5   C6   109.08  3.000
 18R  H5   C5   C6   109.41  3.000
 18R  H6   C5   C4   110.26  3.000
 18R  H5   C5   C4   109.87  3.000
 18R  C6   C5   C4   111.11  3.000
 18R  H8   C6   H7   107.66  3.000
 18R  H8   C6   C5   110.02  3.000
 18R  H7   C6   C5   111.19  3.000
 18R  H8   C6   N2   108.47  3.000
 18R  H7   C6   N2   109.62  3.000
 18R  C5   C6   N2   109.82  3.000
 18R  H10  C7   H9   106.59  3.000
 18R  H10  C7   C3   110.71  3.000
 18R  H9   C7   C3   109.52  3.000
 18R  H10  C7   N2   111.99  3.000
 18R  H9   C7   N2   108.44  3.000
 18R  C3   C7   N2   109.51  3.000
 18R  C9   N3   C8   119.07  3.000
 18R  H11  C8   N4   116.25  3.000
 18R  H11  C8   N3   115.29  3.000
 18R  N4   C8   N3   128.47  3.000
 18R  C12  N4   C8   112.07  3.000
 18R  N7   C9   C11  123.56  3.000
 18R  N7   C9   N3   117.89  3.000
 18R  C11  C9   N3   118.55  3.000
 18R  C12  N5   N6   111.42  3.000
 18R  C12  N5   C3   127.81  3.000
 18R  N6   N5   C3   120.73  3.000
 18R  C10  N6   N5   107.61  3.000
 18R  C13  C10  C11  129.82  3.000
 18R  C11  C10  N6   109.84  3.000
 18R  C13  C10  N6   120.33  3.000
 18R  C12  C11  C10  104.48  3.000
 18R  C12  C11  C9   115.36  3.000
 18R  C10  C11  C9   140.07  3.000
 18R  C11  C12  N5   106.65  3.000
 18R  N5   C12  N4   126.99  3.000
 18R  C11  C12  N4   126.36  3.000
 18R  C18  C13  C14  119.14  3.000
 18R  C14  C13  C10  120.35  3.000
 18R  C18  C13  C10  120.48  3.000
 18R  H14  C14  C15  119.12  3.000
 18R  H14  C14  C13  119.97  3.000
 18R  C15  C14  C13  120.90  3.000
 18R  C16  C15  C14  119.34  3.000
 18R  C14  C15  C1   117.30  3.000
 18R  C16  C15  C1   123.31  3.000
 18R  H15  C16  C17  118.57  3.000
 18R  H15  C16  C15  121.40  3.000
 18R  C17  C16  C15  120.00  3.000
 18R  H16  C17  C18  119.90  3.000
 18R  H16  C17  C16  119.68  3.000
 18R  C18  C17  C16  120.43  3.000
 18R  H17  C18  C17  120.05  3.000
 18R  H17  C18  C13  119.78  3.000
 18R  C17  C18  C13  120.16  3.000
 18R  H18  C19  C20  118.78  3.000
 18R  H18  C19  C2   120.63  3.000
 18R  C20  C19  C2   120.57  3.000
 18R  H20  C20  H19  117.04  3.000
 18R  H20  C20  C19  122.12  3.000
 18R  H19  C20  C19  120.84  3.000
 18R  C24  C21  C23  122.96  3.000
 18R  C23  C21  C22  117.68  3.000
 18R  C24  C21  C22  119.36  3.000
 18R  H21  C22  C25  118.26  3.000
 18R  H21  C22  C21  119.44  3.000
 18R  C25  C22  C21  122.30  3.000
 18R  H22  C23  C26  118.76  3.000
 18R  H22  C23  C21  120.92  3.000
 18R  C26  C23  C21  120.32  3.000
 18R  C29  C24  C28  108.15  3.000
 18R  C28  C24  C27  108.29  3.000
 18R  C29  C24  C27  109.40  3.000
 18R  C27  C24  C21  109.42  3.000
 18R  C28  C24  C21  112.18  3.000
 18R  C29  C24  C21  109.37  3.000
 18R  C30  C25  C22  119.31  3.000
 18R  C30  C25  N1   124.53  3.000
 18R  C22  C25  N1   116.16  3.000
 18R  H23  C26  C30  118.71  3.000
 18R  H23  C26  C23  119.45  3.000
 18R  C30  C26  C23  121.84  3.000
 18R  H26  C27  H25  107.44  3.000
 18R  H26  C27  H24  107.87  3.000
 18R  H25  C27  H24  107.81  3.000
 18R  H26  C27  C24  112.18  3.000
 18R  H25  C27  C24  110.20  3.000
 18R  H24  C27  C24  111.17  3.000
 18R  H29  C28  H28  107.34  3.000
 18R  H29  C28  H27  107.49  3.000
 18R  H28  C28  H27  108.14  3.000
 18R  H29  C28  C24  109.48  3.000
 18R  H28  C28  C24  112.07  3.000
 18R  H27  C28  C24  112.10  3.000
 18R  H32  C29  H31  107.73  3.000
 18R  H32  C29  H30  107.56  3.000
 18R  H31  C29  H30  107.80  3.000
 18R  H32  C29  C24  112.25  3.000
 18R  H31  C29  C24  111.17  3.000
 18R  H30  C29  C24  110.16  3.000
 18R  H33  C30  C26  119.84  3.000
 18R  H33  C30  C25  121.62  3.000
 18R  C26  C30  C25  118.54  3.000
 18R  H13  N7   H12  117.36  3.000
 18R  H13  N7   C9   121.67  3.000
 18R  H12  N7   C9   119.07  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
 18R  CONST_01  C10  C11  C9   N3   180.00   0.0  0
 18R  CONST_02  C12  C11  C9   N3     0.00   0.0  0
 18R  CONST_03  C12  N4   C8   N3     0.00   0.0  0
 18R  CONST_04  C11  C9   N3   C8     0.00   0.0  0
 18R  CONST_05  C11  C12  N4   C8     0.00   0.0  0
 18R  CONST_06  N5   C12  N4   C8   180.00   0.0  0
 18R  CONST_07  C10  C11  C12  N4   180.00   0.0  0
 18R  CONST_08  C9   C11  C12  N4     0.00   0.0  0
 18R  CONST_09  N6   N5   C12  N4   180.00   0.0  0
 18R  CONST_10  C9   N3   C8   N4     0.00   0.0  0
 18R  CONST_11  C13  C10  C11  C9     0.00   0.0  0
 18R  CONST_12  N6   C10  C11  C9   180.00   0.0  0
 18R  CONST_13  N5   C12  C11  C9   180.00   0.0  0
 18R  CONST_14  C13  C10  N6   N5   180.00   0.0  0
 18R  CONST_15  C11  C10  N6   N5     0.00   0.0  0
 18R  CONST_16  C10  C11  C12  N5     0.00   0.0  0
 18R  CONST_19  C12  C11  C10  N6     0.00   0.0  0
 18R  CONST_20  C11  C12  N5   N6     0.00   0.0  0
 18R  CONST_21  C17  C18  C13  C10  180.00   0.0  0
 18R  CONST_22  C15  C14  C13  C10  180.00   0.0  0
 18R  CONST_23  C12  N5   N6   C10    0.00   0.0  0
 18R  CONST_26  C13  C10  C11  C12  180.00   0.0  0
 18R  CONST_27  C16  C17  C18  C13    0.00   0.0  0
 18R  CONST_28  C16  C15  C14  C13    0.00   0.0  0
 18R  CONST_29  C17  C16  C15  C14    0.00   0.0  0
 18R  CONST_30  C17  C18  C13  C14    0.00   0.0  0
 18R  CONST_31  C18  C17  C16  C15    0.00   0.0  0
 18R  CONST_32  C18  C13  C14  C15    0.00   0.0  0
 18R  CONST_33  C30  C25  C22  C21    0.00   0.0  0
 18R  CONST_34  C30  C26  C23  C21    0.00   0.0  0
 18R  CONST_35  C26  C23  C21  C22    0.00   0.0  0
 18R  CONST_36  C26  C30  C25  C22    0.00   0.0  0
 18R  CONST_37  C25  C22  C21  C23    0.00   0.0  0
 18R  CONST_38  C25  C30  C26  C23    0.00   0.0  0
 18R  CONST_39  C10  N6   N5   C3   180.00   0.0  0
 18R  CONST_40  C11  C12  N5   C3   180.00   0.0  0
 18R  CONST_41  N4   C12  N5   C3     0.00   0.0  0
 18R  CONST_42  C17  C16  C15  C1   180.00   0.0  0
 18R  CONST_43  C13  C14  C15  C1   180.00   0.0  0
 18R  CONST_44  C21  C22  C25  N1   180.00   0.0  0
 18R  CONST_45  C26  C30  C25  N1   180.00   0.0  0
 18R  CONST_46  N7   C9   N3   C8   180.00   0.0  0
 18R  CONST_47  N7   C9   C11  C10    0.00   0.0  0
 18R  CONST_48  N7   C9   C11  C12  180.00   0.0  0
 18R  CONST_49  C25  C22  C21  C24  180.00   0.0  0
 18R  CONST_50  C26  C23  C21  C24  180.00   0.0  0
 18R  CONST_51  H11  C8   N3   C9   180.00   0.0  0
 18R  CONST_52  H17  C18  C13  C10    0.00   0.0  0
 18R  CONST_53  H14  C14  C13  C10    0.00   0.0  0
 18R  CONST_54  H16  C17  C18  C13  180.00   0.0  0
 18R  CONST_55  H15  C16  C15  C14  180.00   0.0  0
 18R  CONST_56  H23  C26  C23  C21  180.00   0.0  0
 18R  CONST_57  H22  C23  C21  C22  180.00   0.0  0
 18R  CONST_58  H33  C30  C25  C22  180.00   0.0  0
 18R  CONST_59  H21  C22  C21  C23  180.00   0.0  0
 18R  CONST_60  C7   N2   C2   O2   180.00   0.0  0
 18R  CONST_61  C6   N2   C2   O2     0.00   0.0  0
 18R  CONST_62  C19  C2   N2   C6   180.00   0.0  0
 18R  CONST_63  C19  C2   N2   C7     0.00   0.0  0
 18R  CONST_64  C25  N1   C1   C15  180.00   0.0  0
 18R  CONST_65  C22  C25  N1   C1   180.00   0.0  0
 18R  CONST_66  C30  C25  N1   C1     0.00   0.0  0
 18R  CONST_67  H12  N7   C9   N3     0.00   0.0  0
 18R  CONST_68  H13  N7   C9   N3   180.00   0.0  0
 18R  CONST_69  H1   N1   C25  C22    0.00   0.0  0
 18R  CONST_70  C25  N1   C1   O1     0.00   0.0  0
 18R  Var_01    C4   C5   C6   N2   -55.59  30.0  1
 18R  Var_02    C6   N2   C7   C3   -61.61  30.0  1
 18R  Var_03    C6   C5   C4   C3    52.40  30.0  1
 18R  Var_04    C7   N2   C6   C5    61.22  30.0  1
 18R  Var_05    C16  C15  C1   N1    28.56  30.0  2
 18R  Var_06    C29  C24  C21  C22  -60.93  30.0  2
 18R  Var_07    C20  C19  C2   N2   168.18  30.0  2
 18R  Var_08    H30  C29  C24  C21  179.37  30.0  3
 18R  Var_09    H27  C28  C24  C21  -60.76  30.0  3
 18R  Var_10    H24  C27  C24  C21   59.88  30.0  3
 18R  Var_11    H19  C20  C19  C2   179.26   0.0  2

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
 18R  chir_01  C3  C7  N5  C4  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
 18R  plan-1  C2   0.020
 18R  plan-1  C19  0.020
 18R  plan-1  C20  0.020
 18R  plan-1  H18  0.020
 18R  plan-1  H19  0.020
 18R  plan-1  H20  0.020
 18R  plan-2  C1   0.020
 18R  plan-2  C10  0.020
 18R  plan-2  C13  0.020
 18R  plan-2  C14  0.020
 18R  plan-2  C15  0.020
 18R  plan-2  C16  0.020
 18R  plan-2  C17  0.020
 18R  plan-2  C18  0.020
 18R  plan-2  H14  0.020
 18R  plan-2  H15  0.020
 18R  plan-2  H16  0.020
 18R  plan-2  H17  0.020
 18R  plan-3  N1   0.020
 18R  plan-3  C21  0.020
 18R  plan-3  C22  0.020
 18R  plan-3  C23  0.020
 18R  plan-3  C24  0.020
 18R  plan-3  C25  0.020
 18R  plan-3  C26  0.020
 18R  plan-3  C30  0.020
 18R  plan-3  H21  0.020
 18R  plan-3  H22  0.020
 18R  plan-3  H23  0.020
 18R  plan-3  H33  0.020
 18R  plan-4  C3   0.020
 18R  plan-4  N3   0.020
 18R  plan-4  C8   0.020
 18R  plan-4  N4   0.020
 18R  plan-4  C9   0.020
 18R  plan-4  N5   0.020
 18R  plan-4  N6   0.020
 18R  plan-4  C10  0.020
 18R  plan-4  C11  0.020
 18R  plan-4  C12  0.020
 18R  plan-4  C13  0.020
 18R  plan-4  H11  0.020
 18R  plan-4  N7   0.020
 18R  plan-5  N2   0.020
 18R  plan-5  C2   0.020
 18R  plan-5  O2   0.020
 18R  plan-5  C6   0.020
 18R  plan-5  C7   0.020
 18R  plan-5  C19  0.020
 18R  plan-6  C9   0.020
 18R  plan-6  H12  0.020
 18R  plan-6  H13  0.020
 18R  plan-6  N7   0.020
 18R  plan-7  C1   0.020
 18R  plan-7  N1   0.020
 18R  plan-7  O1   0.020
 18R  plan-7  C15  0.020
 18R  plan-7  C25  0.020
 18R  plan-7  H1   0.020

