# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:12:29 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
#
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
 BKJ  BKJ  1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one  ligand  62  34  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BKJ
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
 BKJ  C14  C  CH2   0  -0.187   2.2019   4.5425  -1.2383
 BKJ  C5   C  CH2   0  -0.340   5.2126  -1.3536  -0.1070
 BKJ  C6   C  CH2   0  -0.513   4.6482   0.0459  -0.3592
 BKJ  C7   C  CR5   0   0.438   3.2310   0.0324   0.0909
 BKJ  C8   C  CR5   0  -0.230   2.5022  -1.0984   0.3730
 BKJ  C9   C  CR5   0   0.227   1.2273  -0.6180   0.7413
 BKJ  C12  C  CH1   0  -0.100   2.7020   2.4892   0.0791
 BKJ  C13  C  CH2   0  -0.456   1.9079   3.0564  -1.0936
 BKJ  C16  C  CH2   0  -0.188   2.7126   4.7864   1.0297
 BKJ  C17  C  CH2   0  -0.452   2.4443   3.3191   1.3313
 BKJ  C18  C  CR6   0   0.070   0.0602  -1.4012   1.1612
 BKJ  C19  C  CR16  0  -0.353   0.2624  -2.5271   1.9273
 BKJ  C2   C  C     0   0.520   4.4407  -3.0874  -1.7121
 BKJ  C20  C  CR16  0  -0.226  -0.8097  -3.3173   2.3808
 BKJ  C21  C  CR16  0  -0.336  -2.0985  -2.9820   2.0780
 BKJ  C22  C  CR66  0   0.239  -2.3572  -1.8400   1.2864
 BKJ  C23  C  CR66  0  -0.016  -1.2791  -1.0498   0.8142
 BKJ  C24  C  CR16  0  -0.134  -1.6243   0.0422  -0.0227
 BKJ  C26  C  CR6   0   0.222  -3.8792  -0.3625   0.1448
 BKJ  C27  C  CR16  0  -0.422  -3.6689  -1.4616   0.9388
 BKJ  C28  C  CR5   0  -0.160  -5.2110   0.0858  -0.2350
 BKJ  C29  C  CR15  0  -0.113  -6.4711  -0.4372   0.1195
 BKJ  C32  C  CR15  0   0.050  -5.5213   1.1600  -1.0489
 BKJ  C34  C  CH2   0  -0.363   3.0708  -2.4733   0.2154
 BKJ  N10  N  N     0  -0.314   1.2019   0.7068   0.6825
 BKJ  N11  N  NR5   0  -0.359   2.4117   1.0832   0.2905
 BKJ  N25  N  N     0  -0.436  -2.8452   0.3692  -0.3420
 BKJ  N30  N  N     0  -0.276  -7.4511   0.2542  -0.4268
 BKJ  N31  N  NR5   0  -0.265  -6.8573   1.2151  -1.1310
 BKJ  N4   N  NT    0  -0.452   4.2947  -2.3810  -0.5657
 BKJ  O15  O  O2    0  -0.481   1.9347   5.2532  -0.0501
 BKJ  O3   O  O     0  -0.502   3.6068  -3.9035  -2.0819
 BKJ  H1   H  HCH2  0   0.203   3.2515   4.6796  -1.5384
 BKJ  H2   H  HCH2  0   0.244   1.5799   4.9774  -2.0218
 BKJ  H3   H  HCH2  0   0.285   6.1859  -1.4633  -0.5754
 BKJ  H4   H  HCH2  0   0.270   5.3643  -1.4934   0.9664
 BKJ  H5   H  HCH2  0   0.272   5.2423   0.7796   0.1896
 BKJ  H6   H  HCH2  0   0.267   4.7215   0.3029  -1.4204
 BKJ  H7   H  HCH1  0   0.268   3.7673   2.5436  -0.1611
 BKJ  H8   H  HCH2  0   0.244   0.8396   2.9003  -0.9232
 BKJ  H9   H  HCH2  0   0.249   2.1749   2.5446  -2.0210
 BKJ  H10  H  HCH3  0   0.269   6.5888  -3.1319  -1.9662
 BKJ  H11  H  HCH3  0   0.271   5.6487  -3.4340  -3.4271
 BKJ  H12  H  HCH3  0   0.262   5.8052  -1.7920  -2.7955
 BKJ  H13  H  HCH2  0   0.244   2.4642   5.4024   1.8948
 BKJ  H14  H  HCH2  0   0.203   3.7831   4.9294   0.8195
 BKJ  H15  H  HCH2  0   0.243   1.4089   3.1885   1.6543
 BKJ  H16  H  HCH2  0   0.250   3.0900   2.9915   2.1493
 BKJ  H17  H  HCR6  0   0.257   1.2659  -2.8065   2.2193
 BKJ  H18  H  HCR6  0   0.267  -0.6014  -4.1904   2.9849
 BKJ  H19  H  HCR6  0   0.260  -2.9269  -3.5817   2.4335
 BKJ  H20  H  HCR6  0   0.268  -0.8401   0.6634  -0.4363
 BKJ  H21  H  HCR6  0   0.256  -4.5003  -2.0535   1.3012
 BKJ  H22  H  HCR5  0   0.258  -6.6947  -1.2866   0.7484
 BKJ  H23  H  HCR5  0   0.292  -4.8870   1.8654  -1.5594
 BKJ  H24  H  HCH3  0   0.262  -8.3115   1.6644  -2.5577
 BKJ  H25  H  HCH3  0   0.262  -8.2489   2.7729  -1.1736
 BKJ  H26  H  HCH3  0   0.260  -6.9886   2.8311  -2.4147
 BKJ  H27  H  HCH2  0   0.259   3.3041  -2.9245   1.1864
 BKJ  H28  H  HCH2  0   0.276   2.3719  -3.1384  -0.2877
 BKJ  C33  C  CH3   0  -0.507  -7.6519   2.1749  -1.8592
 BKJ  C1   C  CH3   0  -0.805   5.6941  -2.8407  -2.5182

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
 BKJ  C33  N31  single    1.443  0.020  1.443
 BKJ  C16  C17  single    1.522  0.020  1.522
 BKJ  C16  O15  single    1.410  0.020  1.410
 BKJ  C17  C12  single    1.524  0.020  1.524
 BKJ  O15  C14  single    1.410  0.020  1.410
 BKJ  N31  C32  aromatic  1.340  0.020  1.340
 BKJ  N31  N30  aromatic  1.331  0.020  1.331
 BKJ  C32  C28  aromatic  1.383  0.020  1.383
 BKJ  C14  C13  single    1.522  0.020  1.522
 BKJ  C12  C13  single    1.526  0.020  1.526
 BKJ  C12  N11  single    1.451  0.020  1.451
 BKJ  C6   C7   single    1.487  0.020  1.487
 BKJ  C6   C5   single    1.530  0.020  1.530
 BKJ  N25  C24  aromatic  1.304  0.020  1.304
 BKJ  N25  C26  aromatic  1.357  0.020  1.357
 BKJ  O3   C2   double    1.224  0.020  1.224
 BKJ  N30  C29  aromatic  1.318  0.020  1.318
 BKJ  N11  C7   aromatic  1.347  0.020  1.347
 BKJ  N11  N10  aromatic  1.326  0.020  1.326
 BKJ  C28  C26  single    1.456  0.020  1.456
 BKJ  C28  C29  aromatic  1.410  0.020  1.410
 BKJ  C7   C8   aromatic  1.375  0.020  1.375
 BKJ  C24  C23  aromatic  1.418  0.020  1.418
 BKJ  C5   N4   single    1.452  0.020  1.452
 BKJ  C2   N4   single    1.354  0.020  1.354
 BKJ  C2   C1   single    1.511  0.020  1.511
 BKJ  C26  C27  aromatic  1.372  0.020  1.372
 BKJ  N10  C9   aromatic  1.326  0.020  1.326
 BKJ  N4   C34  single    1.455  0.020  1.455
 BKJ  C8   C9   aromatic  1.411  0.020  1.411
 BKJ  C8   C34  single    1.496  0.020  1.496
 BKJ  C9   C18  single    1.467  0.020  1.467
 BKJ  C23  C18  aromatic  1.427  0.020  1.427
 BKJ  C23  C22  aromatic  1.418  0.020  1.418
 BKJ  C27  C22  aromatic  1.409  0.020  1.409
 BKJ  C18  C19  aromatic  1.377  0.020  1.377
 BKJ  C22  C21  aromatic  1.413  0.020  1.413
 BKJ  C19  C20  aromatic  1.407  0.020  1.407
 BKJ  C21  C20  aromatic  1.366  0.020  1.366
 BKJ  C14  H1   single    0.970  0.020  1.090
 BKJ  C14  H2   single    0.970  0.020  1.090
 BKJ  C5   H3   single    0.970  0.020  1.090
 BKJ  C5   H4   single    0.970  0.020  1.090
 BKJ  C6   H5   single    0.970  0.020  1.090
 BKJ  C6   H6   single    0.970  0.020  1.090
 BKJ  C12  H7   single    0.970  0.020  1.090
 BKJ  C13  H8   single    0.970  0.020  1.090
 BKJ  C13  H9   single    0.970  0.020  1.090
 BKJ  C1   H10  single    0.970  0.020  1.090
 BKJ  C1   H11  single    0.970  0.020  1.090
 BKJ  C1   H12  single    0.970  0.020  1.090
 BKJ  C16  H13  single    0.970  0.020  1.090
 BKJ  C16  H14  single    0.970  0.020  1.090
 BKJ  C17  H15  single    0.970  0.020  1.090
 BKJ  C17  H16  single    0.970  0.020  1.090
 BKJ  C19  H17  single    0.930  0.020  1.080
 BKJ  C20  H18  single    0.930  0.020  1.080
 BKJ  C21  H19  single    0.930  0.020  1.080
 BKJ  C24  H20  single    0.930  0.020  1.080
 BKJ  C27  H21  single    0.930  0.020  1.080
 BKJ  C29  H22  single    0.930  0.020  1.080
 BKJ  C32  H23  single    0.930  0.020  1.080
 BKJ  C33  H24  single    0.970  0.020  1.090
 BKJ  C33  H25  single    0.970  0.020  1.090
 BKJ  C33  H26  single    0.970  0.020  1.090
 BKJ  C34  H27  single    0.970  0.020  1.090
 BKJ  C34  H28  single    0.970  0.020  1.090

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
 BKJ  H2   C14  H1   107.36  3.000
 BKJ  H2   C14  O15  107.23  3.000
 BKJ  H1   C14  O15  110.35  3.000
 BKJ  H2   C14  C13  110.34  3.000
 BKJ  H1   C14  C13  109.39  3.000
 BKJ  O15  C14  C13  112.05  3.000
 BKJ  H4   C5   H3   106.63  3.000
 BKJ  H4   C5   N4   107.91  3.000
 BKJ  H3   C5   N4   111.04  3.000
 BKJ  H4   C5   C6   109.27  3.000
 BKJ  H3   C5   C6   110.61  3.000
 BKJ  N4   C5   C6   111.22  3.000
 BKJ  H6   C6   H5   107.04  3.000
 BKJ  H6   C6   C7   111.07  3.000
 BKJ  H5   C6   C7   111.87  3.000
 BKJ  H6   C6   C5   110.48  3.000
 BKJ  H5   C6   C5   109.33  3.000
 BKJ  C7   C6   C5   107.06  3.000
 BKJ  N11  C7   C8   106.79  3.000
 BKJ  C8   C7   C6   125.09  3.000
 BKJ  N11  C7   C6   128.12  3.000
 BKJ  C34  C8   C9   133.12  3.000
 BKJ  C34  C8   C7   122.20  3.000
 BKJ  C9   C8   C7   104.62  3.000
 BKJ  N10  C9   C18  122.05  3.000
 BKJ  C18  C9   C8   127.71  3.000
 BKJ  N10  C9   C8   110.23  3.000
 BKJ  H7   C12  N11  105.97  3.000
 BKJ  H7   C12  C17  108.55  3.000
 BKJ  N11  C12  C17  111.96  3.000
 BKJ  H7   C12  C13  108.64  3.000
 BKJ  N11  C12  C13  111.60  3.000
 BKJ  C17  C12  C13  109.94  3.000
 BKJ  H9   C13  H8   107.71  3.000
 BKJ  H9   C13  C12  110.56  3.000
 BKJ  H8   C13  C12  109.62  3.000
 BKJ  H9   C13  C14  109.24  3.000
 BKJ  H8   C13  C14  110.07  3.000
 BKJ  C12  C13  C14  109.61  3.000
 BKJ  H14  C16  H13  107.44  3.000
 BKJ  H14  C16  O15  110.33  3.000
 BKJ  H13  C16  O15  107.15  3.000
 BKJ  H14  C16  C17  109.55  3.000
 BKJ  H13  C16  C17  110.31  3.000
 BKJ  O15  C16  C17  111.94  3.000
 BKJ  H16  C17  H15  107.64  3.000
 BKJ  H16  C17  C16  109.47  3.000
 BKJ  H15  C17  C16  109.94  3.000
 BKJ  H16  C17  C12  110.60  3.000
 BKJ  H15  C17  C12  109.76  3.000
 BKJ  C16  C17  C12  109.41  3.000
 BKJ  C23  C18  C19  118.32  3.000
 BKJ  C19  C18  C9   118.62  3.000
 BKJ  C23  C18  C9   123.06  3.000
 BKJ  H17  C19  C20  118.34  3.000
 BKJ  H17  C19  C18  119.84  3.000
 BKJ  C20  C19  C18  121.79  3.000
 BKJ  O3   C2   N4   122.01  3.000
 BKJ  N4   C2   C1   117.12  3.000
 BKJ  O3   C2   C1   120.87  3.000
 BKJ  H18  C20  C21  120.24  3.000
 BKJ  H18  C20  C19  119.11  3.000
 BKJ  C21  C20  C19  120.64  3.000
 BKJ  H19  C21  C22  119.44  3.000
 BKJ  H19  C21  C20  120.88  3.000
 BKJ  C22  C21  C20  119.69  3.000
 BKJ  C27  C22  C23  118.44  3.000
 BKJ  C27  C22  C21  121.71  3.000
 BKJ  C23  C22  C21  119.85  3.000
 BKJ  C24  C23  C22  116.14  3.000
 BKJ  C22  C23  C18  119.69  3.000
 BKJ  C24  C23  C18  124.14  3.000
 BKJ  H20  C24  N25  116.17  3.000
 BKJ  H20  C24  C23  119.40  3.000
 BKJ  N25  C24  C23  124.43  3.000
 BKJ  N25  C26  C28  115.94  3.000
 BKJ  C28  C26  C27  122.54  3.000
 BKJ  N25  C26  C27  121.51  3.000
 BKJ  H21  C27  C26  120.92  3.000
 BKJ  H21  C27  C22  119.04  3.000
 BKJ  C26  C27  C22  120.04  3.000
 BKJ  C32  C28  C29  103.62  3.000
 BKJ  C29  C28  C26  129.65  3.000
 BKJ  C32  C28  C26  126.73  3.000
 BKJ  H22  C29  N30  119.99  3.000
 BKJ  H22  C29  C28  128.54  3.000
 BKJ  N30  C29  C28  111.46  3.000
 BKJ  H23  C32  N31  122.09  3.000
 BKJ  H23  C32  C28  130.94  3.000
 BKJ  N31  C32  C28  106.97  3.000
 BKJ  H28  C34  H27  107.15  3.000
 BKJ  H28  C34  N4   109.33  3.000
 BKJ  H27  C34  N4   108.83  3.000
 BKJ  H28  C34  C8   111.49  3.000
 BKJ  H27  C34  C8   111.46  3.000
 BKJ  N4   C34  C8   108.54  3.000
 BKJ  N11  N10  C9   106.21  3.000
 BKJ  N10  N11  C12  120.03  3.000
 BKJ  N10  N11  C7   112.16  3.000
 BKJ  C12  N11  C7   127.77  3.000
 BKJ  C26  N25  C24  119.38  3.000
 BKJ  N31  N30  C29  105.44  3.000
 BKJ  N30  N31  C33  120.10  3.000
 BKJ  N30  N31  C32  112.51  3.000
 BKJ  C33  N31  C32  127.39  3.000
 BKJ  C34  N4   C2   120.80  3.000
 BKJ  C34  N4   C5   114.02  3.000
 BKJ  C2   N4   C5   124.63  3.000
 BKJ  C16  O15  C14  111.95  3.000
 BKJ  H26  C33  H25  108.99  3.000
 BKJ  H26  C33  H24  109.00  3.000
 BKJ  H25  C33  H24  109.25  3.000
 BKJ  H26  C33  N31  108.89  3.000
 BKJ  H25  C33  N31  110.46  3.000
 BKJ  H24  C33  N31  110.22  3.000
 BKJ  H12  C1   H11  108.46  3.000
 BKJ  H12  C1   H10  107.57  3.000
 BKJ  H11  C1   H10  108.17  3.000
 BKJ  H12  C1   C2   112.17  3.000
 BKJ  H11  C1   C2   108.82  3.000
 BKJ  H10  C1   C2   111.53  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
 BKJ  CONST_01  C9   N10  N11  C7     0.00   0.0  0
 BKJ  CONST_02  N10  C9   C8   C7     0.00   0.0  0
 BKJ  CONST_03  C18  C9   C8   C7   180.00   0.0  0
 BKJ  CONST_04  N10  N11  C7   C8     0.00   0.0  0
 BKJ  CONST_05  N11  N10  C9   C8     0.00   0.0  0
 BKJ  CONST_08  N11  C7   C8   C9     0.00   0.0  0
 BKJ  CONST_09  C24  C23  C18  C9     0.00   0.0  0
 BKJ  CONST_10  C22  C23  C18  C9   180.00   0.0  0
 BKJ  CONST_11  C20  C19  C18  C9   180.00   0.0  0
 BKJ  CONST_12  N11  N10  C9   C18  180.00   0.0  0
 BKJ  CONST_13  N25  C24  C23  C18  180.00   0.0  0
 BKJ  CONST_14  C27  C22  C23  C18  180.00   0.0  0
 BKJ  CONST_15  C21  C22  C23  C18    0.00   0.0  0
 BKJ  CONST_16  C21  C20  C19  C18    0.00   0.0  0
 BKJ  CONST_18  C24  C23  C18  C19  180.00   0.0  0
 BKJ  CONST_19  C22  C23  C18  C19    0.00   0.0  0
 BKJ  CONST_20  C22  C21  C20  C19    0.00   0.0  0
 BKJ  CONST_21  C23  C18  C19  C20    0.00   0.0  0
 BKJ  CONST_22  C23  C22  C21  C20    0.00   0.0  0
 BKJ  CONST_23  C27  C22  C21  C20  180.00   0.0  0
 BKJ  CONST_24  C24  C23  C22  C21  180.00   0.0  0
 BKJ  CONST_25  C26  C27  C22  C21  180.00   0.0  0
 BKJ  CONST_26  N25  C24  C23  C22    0.00   0.0  0
 BKJ  CONST_27  N25  C26  C27  C22    0.00   0.0  0
 BKJ  CONST_28  C28  C26  C27  C22  180.00   0.0  0
 BKJ  CONST_29  C26  N25  C24  C23    0.00   0.0  0
 BKJ  CONST_31  C26  C27  C22  C23    0.00   0.0  0
 BKJ  CONST_32  C28  C26  N25  C24  180.00   0.0  0
 BKJ  CONST_33  C27  C26  N25  C24    0.00   0.0  0
 BKJ  CONST_34  C27  C22  C23  C24    0.00   0.0  0
 BKJ  CONST_35  N31  C32  C28  C26  180.00   0.0  0
 BKJ  CONST_36  N30  C29  C28  C26  180.00   0.0  0
 BKJ  CONST_37  C32  C28  C26  C27  180.00   0.0  0
 BKJ  CONST_38  C29  C28  C26  C27    0.00   0.0  0
 BKJ  CONST_39  N30  N31  C32  C28    0.00   0.0  0
 BKJ  CONST_40  N31  N30  C29  C28    0.00   0.0  0
 BKJ  CONST_41  C32  N31  N30  C29    0.00   0.0  0
 BKJ  CONST_42  N31  C32  C28  C29    0.00   0.0  0
 BKJ  CONST_43  N25  C26  C28  C29  180.00   0.0  0
 BKJ  CONST_44  N25  C26  C28  C32    0.00   0.0  0
 BKJ  CONST_45  N30  C29  C28  C32    0.00   0.0  0
 BKJ  CONST_46  C12  N11  C7   C6     0.00   0.0  0
 BKJ  CONST_47  C12  N11  C7   C8   180.00   0.0  0
 BKJ  CONST_48  C12  N11  N10  C9   180.00   0.0  0
 BKJ  CONST_49  C34  C8   C9   C18    0.00   0.0  0
 BKJ  CONST_50  C33  N31  C32  C28  180.00   0.0  0
 BKJ  CONST_51  C33  N31  N30  C29  180.00   0.0  0
 BKJ  CONST_52  H17  C19  C18  C9     0.00   0.0  0
 BKJ  CONST_53  H20  C24  C23  C18    0.00   0.0  0
 BKJ  CONST_54  H18  C20  C19  C18  180.00   0.0  0
 BKJ  CONST_55  H19  C21  C20  C19  180.00   0.0  0
 BKJ  CONST_56  H21  C27  C22  C21    0.00   0.0  0
 BKJ  CONST_57  H23  C32  C28  C26    0.00   0.0  0
 BKJ  CONST_58  H22  C29  C28  C26    0.00   0.0  0
 BKJ  CONST_59  O3   C2   N4   C5   180.00   0.0  0
 BKJ  CONST_60  C1   C2   N4   C5     0.00   0.0  0
 BKJ  CONST_61  C34  N4   C2   C1   180.00   0.0  0
 BKJ  CONST_62  O3   C2   N4   C34    0.00   0.0  0
 BKJ  Var_01    C17  C16  O15  C14  -60.38  30.0  1
 BKJ  Var_02    N11  C7   C6   C5   166.80  30.0  1
 BKJ  Var_03    C8   C34  N4   C5    48.60  30.0  1
 BKJ  Var_04    C34  N4   C5   C6   -68.57  30.0  1
 BKJ  Var_05    N4   C5   C6   C7    45.96  30.0  1
 BKJ  Var_06    N4   C34  C8   C7   -14.18  30.0  1
 BKJ  Var_07    O15  C16  C17  C12   56.75  30.0  1
 BKJ  Var_08    O15  C14  C13  C12  -56.04  30.0  1
 BKJ  Var_09    H24  C33  N31  C32  123.81  30.0  2
 BKJ  Var_10    H10  C1   C2   N4    63.62  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
 BKJ  chir_01  C12  C17  C13  N11  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
 BKJ  plan-1  C26  0.020
 BKJ  plan-1  C28  0.020
 BKJ  plan-1  C29  0.020
 BKJ  plan-1  C32  0.020
 BKJ  plan-1  N30  0.020
 BKJ  plan-1  N31  0.020
 BKJ  plan-1  H22  0.020
 BKJ  plan-1  H23  0.020
 BKJ  plan-1  C33  0.020
 BKJ  plan-2  C6   0.020
 BKJ  plan-2  C7   0.020
 BKJ  plan-2  C8   0.020
 BKJ  plan-2  C9   0.020
 BKJ  plan-2  C12  0.020
 BKJ  plan-2  C18  0.020
 BKJ  plan-2  C34  0.020
 BKJ  plan-2  N10  0.020
 BKJ  plan-2  N11  0.020
 BKJ  plan-3  C9   0.020
 BKJ  plan-3  C18  0.020
 BKJ  plan-3  C19  0.020
 BKJ  plan-3  C20  0.020
 BKJ  plan-3  C21  0.020
 BKJ  plan-3  C22  0.020
 BKJ  plan-3  C23  0.020
 BKJ  plan-3  C24  0.020
 BKJ  plan-3  C26  0.020
 BKJ  plan-3  C27  0.020
 BKJ  plan-3  C28  0.020
 BKJ  plan-3  N25  0.020
 BKJ  plan-3  H17  0.020
 BKJ  plan-3  H18  0.020
 BKJ  plan-3  H19  0.020
 BKJ  plan-3  H20  0.020
 BKJ  plan-3  H21  0.020
 BKJ  plan-4  C5   0.020
 BKJ  plan-4  C2   0.020
 BKJ  plan-4  C34  0.020
 BKJ  plan-4  N4   0.020
 BKJ  plan-4  O3   0.020
 BKJ  plan-4  C1   0.020

