# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:23:47 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
#
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
 7KC  7KC  ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide  ligand  65  35  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7KC
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
 7KC  C1   C  CR56  0  -0.359  -4.6878   1.0668  -0.4694
 7KC  C2   C  CR56  0   0.293  -4.4410   2.3129   0.1023
 7KC  C8   C  CR15  0  -0.445  -6.7274   2.4039  -0.2017
 7KC  C9   C  CR15  0  -0.196  -5.6430   3.0759   0.2496
 7KC  C12  C  CR5   0   0.390  -2.7411  -1.9494  -1.4611
 7KC  C13  C  CR55  0  -0.111  -1.3577  -1.9658  -1.2056
 7KC  C14  C  CR55  0   0.386  -0.9499  -3.1777  -1.6749
 7KC  N18  N  NR5   0  -0.578   0.8924  -2.1939  -0.8496
 7KC  C19  C  CR5   0   0.109   0.5102  -3.4561  -1.5307
 7KC  C20  C  C     0   0.777   2.1790  -1.9173  -0.5081
 7KC  C24  C  CH2   0  -0.249   3.9364  -0.7617   1.9926
 7KC  N25  N  NT    0  -0.400   5.1738  -0.2606   2.5445
 7KC  C27  C  CH3   0  -0.516   5.2403  -0.4811   3.9722
 7KC  C30  C  CR16  0  -0.239   4.5975   3.1984  -0.6848
 7KC  C31  C  CR16  0  -0.270   3.8388   4.0123   0.1445
 7KC  C32  C  CR16  0  -0.239   3.0391   3.4373   1.1249
 7KC  C33  C  CR16  0  -0.310   3.0042   2.0587   1.2742
 7KC  C34  C  CH3   0  -0.642   0.7501  -4.6888  -0.6587
 7KC  C35  C  CH3   0  -0.642   1.1622  -3.6152  -2.9057
 7KC  C29  C  CR16  0  -0.327   4.5515   1.8172  -0.5369
 7KC  C28  C  CR6   0   0.196   3.7569   1.2319   0.4423
 7KC  C23  C  CH1   0  -0.202   3.6741  -0.2722   0.5638
 7KC  C26  C  CH3   0  -0.527   6.3390  -0.7981   1.8775
 7KC  N22  N  NH1   0  -0.694   2.3719  -0.7127   0.1028
 7KC  O21  O  O     0  -0.548   3.1138  -2.6768  -0.7467
 7KC  C17  C  CH2   0  -0.326  -0.1978  -1.2256  -0.6482
 7KC  N15  N  NR15  0  -0.523  -2.0117  -3.8153  -2.1658
 7KC  N16  N  N     0  -0.320  -3.1217  -3.0764  -2.0437
 7KC  C6   C  CR6   0   0.583  -3.5837   0.2159  -0.6675
 7KC  S7   S  S2    0   0.230  -6.3609   0.8359  -0.8193
 7KC  N3   N  N     0  -0.472  -3.2078   2.7134   0.4597
 7KC  C4   C  CR6   0   0.349  -2.2429   1.8477   0.2349
 7KC  N5   N  N     0  -0.476  -2.3841   0.6311  -0.3086
 7KC  H1   H  HCR5  0   0.313  -7.7524   2.7421  -0.2097
 7KC  H2   H  HCR5  0   0.278  -5.6771   4.0687   0.6735
 7KC  H3   H  HCH3  0   0.251  -0.4824   1.5689   1.4124
 7KC  H4   H  HCH3  0   0.252  -0.1689   2.1264  -0.2242
 7KC  H5   H  HCH3  0   0.255  -0.8064   3.2516   0.9845
 7KC  H6   H  HCH2  0   0.212   3.8915  -1.8644   1.9926
 7KC  H7   H  HCH2  0   0.226   3.1144  -0.4212   2.6287
 7KC  H9   H  HCH3  0   0.231   6.1558  -0.0441   4.3739
 7KC  H10  H  HCH3  0   0.231   4.3966   0.0031   4.4668
 7KC  H11  H  HCH3  0   0.191   5.2285  -1.5458   4.2545
 7KC  H13  H  HCR6  0   0.256   3.8701   5.0880   0.0287
 7KC  H14  H  HCR6  0   0.256   2.4444   4.0636   1.7772
 7KC  H15  H  HCR6  0   0.248   2.3853   1.6304   2.0550
 7KC  H16  H  HCH3  0   0.237   0.2997  -4.5608   0.3257
 7KC  H17  H  HCH3  0   0.232   0.3042  -5.5686  -1.1244
 7KC  H18  H  HCH3  0   0.250   1.8135  -4.8788  -0.5352
 7KC  H19  H  HCH3  0   0.251   2.2272  -3.8123  -2.8149
 7KC  H20  H  HCH3  0   0.231   0.7098  -4.4549  -3.4359
 7KC  H21  H  HCH3  0   0.237   1.0210  -2.7185  -3.5097
 7KC  H22  H  HCR6  0   0.251   5.1414   1.1877  -1.1931
 7KC  H23  H  HCH1  0   0.264   4.4090  -0.7135  -0.1096
 7KC  H24  H  HCH3  0   0.234   6.3429  -0.5298   0.8205
 7KC  H25  H  HCH3  0   0.236   7.2439  -0.3774   2.3177
 7KC  H26  H  HCH3  0   0.194   6.4106  -1.8956   1.9443
 7KC  H27  H  HNH1  0   0.398   1.5820  -0.1911   0.4446
 7KC  H28  H  HCH2  0   0.255   0.0018  -0.2916  -1.1786
 7KC  H29  H  HCH2  0   0.250  -0.3296  -0.9866   0.4107
 7KC  H30  H  HNR5  0   0.420  -2.0700  -4.7261  -2.5916
 7KC  C11  C  CH3   0  -0.744  -0.8486   2.2275   0.6225
 7KC  N10  N  NH1   0  -0.764  -3.7315  -1.0096  -1.2150
 7KC  H12  H  HCR6  0   0.255   5.2237   3.6375  -1.4510
 7KC  H31  H  HNH1  0   0.414  -4.6588  -1.3070  -1.4792

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
 7KC  C27  N25  single    1.446  0.020  1.446
 7KC  N25  C26  single    1.446  0.020  1.446
 7KC  N25  C24  single    1.445  0.020  1.445
 7KC  C24  C23  single    1.533  0.020  1.533
 7KC  C29  C30  aromatic  1.390  0.020  1.390
 7KC  C29  C28  aromatic  1.390  0.020  1.390
 7KC  O21  C20  double    1.228  0.020  1.228
 7KC  C23  C28  single    1.511  0.020  1.511
 7KC  C23  N22  single    1.450  0.020  1.450
 7KC  C30  C31  aromatic  1.388  0.020  1.388
 7KC  C28  C33  aromatic  1.394  0.020  1.394
 7KC  C20  N22  single    1.364  0.020  1.364
 7KC  C20  N18  single    1.360  0.020  1.360
 7KC  C34  C19  single    1.529  0.020  1.529
 7KC  C31  C32  aromatic  1.390  0.020  1.390
 7KC  C33  C32  aromatic  1.387  0.020  1.387
 7KC  C35  C19  single    1.530  0.020  1.530
 7KC  N18  C19  single    1.484  0.020  1.484
 7KC  N18  C17  single    1.472  0.020  1.472
 7KC  C19  C14  single    1.493  0.020  1.493
 7KC  C17  C13  single    1.485  0.020  1.485
 7KC  C14  C13  aromatic  1.362  0.020  1.362
 7KC  C14  N15  aromatic  1.332  0.020  1.332
 7KC  C13  C12  aromatic  1.407  0.020  1.407
 7KC  N15  N16  aromatic  1.339  0.020  1.339
 7KC  C12  N16  aromatic  1.325  0.020  1.325
 7KC  C12  N10  single    1.387  0.020  1.387
 7KC  C11  C4   single    1.496  0.020  1.496
 7KC  N5   C4   aromatic  1.340  0.020  1.340
 7KC  N5   C6   aromatic  1.319  0.020  1.319
 7KC  C4   N3   aromatic  1.316  0.020  1.316
 7KC  N10  C6   single    1.350  0.020  1.350
 7KC  C6   C1   aromatic  1.408  0.020  1.408
 7KC  N3   C2   aromatic  1.345  0.020  1.345
 7KC  C1   C2   aromatic  1.393  0.020  1.393
 7KC  C1   S7   aromatic  1.725  0.020  1.725
 7KC  C2   C9   aromatic  1.431  0.020  1.431
 7KC  S7   C8   aromatic  1.725  0.020  1.725
 7KC  C9   C8   aromatic  1.353  0.020  1.353
 7KC  C8   H1   single    0.930  0.020  1.080
 7KC  C9   H2   single    0.930  0.020  1.080
 7KC  C11  H3   single    0.970  0.020  1.090
 7KC  C11  H4   single    0.970  0.020  1.090
 7KC  C11  H5   single    0.970  0.020  1.090
 7KC  C24  H6   single    0.970  0.020  1.090
 7KC  C24  H7   single    0.970  0.020  1.090
 7KC  C27  H9   single    0.970  0.020  1.090
 7KC  C27  H10  single    0.970  0.020  1.090
 7KC  C27  H11  single    0.970  0.020  1.090
 7KC  C30  H12  single    0.930  0.020  1.080
 7KC  C31  H13  single    0.930  0.020  1.080
 7KC  C32  H14  single    0.930  0.020  1.080
 7KC  C33  H15  single    0.930  0.020  1.080
 7KC  C34  H16  single    0.970  0.020  1.090
 7KC  C34  H17  single    0.970  0.020  1.090
 7KC  C34  H18  single    0.970  0.020  1.090
 7KC  C35  H19  single    0.970  0.020  1.090
 7KC  C35  H20  single    0.970  0.020  1.090
 7KC  C35  H21  single    0.970  0.020  1.090
 7KC  C29  H22  single    0.930  0.020  1.080
 7KC  C23  H23  single    0.970  0.020  1.090
 7KC  C26  H24  single    0.970  0.020  1.090
 7KC  C26  H25  single    0.970  0.020  1.090
 7KC  C26  H26  single    0.970  0.020  1.090
 7KC  N22  H27  single    0.860  0.020  1.020
 7KC  C17  H28  single    0.970  0.020  1.090
 7KC  C17  H29  single    0.970  0.020  1.090
 7KC  N15  H30  single    0.860  0.020  1.020
 7KC  N10  H31  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
 7KC  S7   C1   C6   130.63  3.000
 7KC  S7   C1   C2   112.02  3.000
 7KC  C6   C1   C2   117.35  3.000
 7KC  N3   C2   C9   125.72  3.000
 7KC  C9   C2   C1   111.74  3.000
 7KC  N3   C2   C1   122.54  3.000
 7KC  H1   C8   S7   118.95  3.000
 7KC  H1   C8   C9   127.43  3.000
 7KC  S7   C8   C9   113.62  3.000
 7KC  H2   C9   C8   124.20  3.000
 7KC  H2   C9   C2   123.84  3.000
 7KC  C8   C9   C2   111.96  3.000
 7KC  N10  C12  N16  116.69  3.000
 7KC  N10  C12  C13  132.67  3.000
 7KC  N16  C12  C13  110.64  3.000
 7KC  C17  C13  C14  109.82  3.000
 7KC  C14  C13  C12  104.02  3.000
 7KC  C17  C13  C12  146.16  3.000
 7KC  N15  C14  C19  136.52  3.000
 7KC  N15  C14  C13  108.31  3.000
 7KC  C19  C14  C13  115.17  3.000
 7KC  C17  N18  C20  122.18  3.000
 7KC  C17  N18  C19  115.56  3.000
 7KC  C20  N18  C19  122.14  3.000
 7KC  C35  C19  C34  111.22  3.000
 7KC  C35  C19  N18  113.02  3.000
 7KC  C34  C19  N18  112.55  3.000
 7KC  N18  C19  C14   97.90  3.000
 7KC  C35  C19  C14  110.44  3.000
 7KC  C34  C19  C14  111.02  3.000
 7KC  O21  C20  N22  121.70  3.000
 7KC  N22  C20  N18  115.21  3.000
 7KC  O21  C20  N18  123.08  3.000
 7KC  H7   C24  H6   106.28  3.000
 7KC  H7   C24  C23  108.31  3.000
 7KC  H6   C24  C23  108.19  3.000
 7KC  H7   C24  N25  108.27  3.000
 7KC  H6   C24  N25  112.42  3.000
 7KC  C23  C24  N25  113.07  3.000
 7KC  C26  N25  C27  111.20  3.000
 7KC  C26  N25  C24  112.65  3.000
 7KC  C27  N25  C24  111.33  3.000
 7KC  H11  C27  H10  107.72  3.000
 7KC  H11  C27  H9   107.56  3.000
 7KC  H10  C27  H9   107.70  3.000
 7KC  H11  C27  N25  113.57  3.000
 7KC  H10  C27  N25  110.14  3.000
 7KC  H9   C27  N25  109.94  3.000
 7KC  H12  C30  C29  119.84  3.000
 7KC  H12  C30  C31  120.08  3.000
 7KC  C29  C30  C31  120.07  3.000
 7KC  H13  C31  C32  120.22  3.000
 7KC  H13  C31  C30  120.21  3.000
 7KC  C32  C31  C30  119.57  3.000
 7KC  H14  C32  C33  119.76  3.000
 7KC  H14  C32  C31  120.13  3.000
 7KC  C33  C32  C31  120.11  3.000
 7KC  H15  C33  C28  120.24  3.000
 7KC  H15  C33  C32  118.97  3.000
 7KC  C28  C33  C32  120.78  3.000
 7KC  H18  C34  H17  107.91  3.000
 7KC  H18  C34  H16  108.79  3.000
 7KC  H17  C34  H16  108.14  3.000
 7KC  H18  C34  C19  111.04  3.000
 7KC  H17  C34  C19  110.04  3.000
 7KC  H16  C34  C19  110.82  3.000
 7KC  H21  C35  H20  108.06  3.000
 7KC  H21  C35  H19  108.81  3.000
 7KC  H20  C35  H19  107.89  3.000
 7KC  H21  C35  C19  110.92  3.000
 7KC  H20  C35  C19  109.87  3.000
 7KC  H19  C35  C19  111.18  3.000
 7KC  H22  C29  C28  119.54  3.000
 7KC  H22  C29  C30  119.65  3.000
 7KC  C28  C29  C30  120.82  3.000
 7KC  C23  C28  C29  120.46  3.000
 7KC  C23  C28  C33  120.86  3.000
 7KC  C29  C28  C33  118.64  3.000
 7KC  H23  C23  N22  106.62  3.000
 7KC  H23  C23  C28  108.44  3.000
 7KC  N22  C23  C28  109.03  3.000
 7KC  H23  C23  C24  109.34  3.000
 7KC  N22  C23  C24  110.67  3.000
 7KC  C28  C23  C24  112.54  3.000
 7KC  H26  C26  H25  107.81  3.000
 7KC  H26  C26  H24  107.68  3.000
 7KC  H25  C26  H24  107.06  3.000
 7KC  H26  C26  N25  113.24  3.000
 7KC  H25  C26  N25  109.81  3.000
 7KC  H24  C26  N25  111.01  3.000
 7KC  H27  N22  C23  116.07  3.000
 7KC  H27  N22  C20  119.91  3.000
 7KC  C23  N22  C20  122.52  3.000
 7KC  H29  C17  H28  107.78  3.000
 7KC  H29  C17  N18  111.43  3.000
 7KC  H28  C17  N18  111.14  3.000
 7KC  H29  C17  C13  112.23  3.000
 7KC  H28  C17  C13  112.76  3.000
 7KC  N18  C17  C13  101.49  3.000
 7KC  H30  N15  N16  119.32  3.000
 7KC  H30  N15  C14  129.40  3.000
 7KC  N16  N15  C14  111.28  3.000
 7KC  N15  N16  C12  105.75  3.000
 7KC  N5   C6   N10  119.71  3.000
 7KC  N10  C6   C1   121.31  3.000
 7KC  N5   C6   C1   118.98  3.000
 7KC  C8   S7   C1    90.67  3.000
 7KC  C4   N3   C2   115.54  3.000
 7KC  N5   C4   N3   126.12  3.000
 7KC  N3   C4   C11  118.17  3.000
 7KC  N5   C4   C11  115.71  3.000
 7KC  C4   N5   C6   119.47  3.000
 7KC  H5   C11  H4   108.77  3.000
 7KC  H5   C11  H3   108.32  3.000
 7KC  H4   C11  H3   107.26  3.000
 7KC  H5   C11  C4   111.20  3.000
 7KC  H4   C11  C4   110.87  3.000
 7KC  H3   C11  C4   110.29  3.000
 7KC  H31  N10  C6   118.31  3.000
 7KC  H31  N10  C12  114.20  3.000
 7KC  C6   N10  C12  127.48  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
 7KC  CONST_01  C4   N5   C6   C1      0.00   0.0  0
 7KC  CONST_02  C4   N3   C2   C1      0.00   0.0  0
 7KC  CONST_03  C8   C9   C2   C1      0.00   0.0  0
 7KC  CONST_04  C9   C8   S7   C1      0.00   0.0  0
 7KC  CONST_05  N5   C4   N3   C2      0.00   0.0  0
 7KC  CONST_06  N5   C6   C1   C2      0.00   0.0  0
 7KC  CONST_07  C8   S7   C1   C2      0.00   0.0  0
 7KC  CONST_08  S7   C8   C9   C2      0.00   0.0  0
 7KC  CONST_09  C6   C1   S7   C8    180.00   0.0  0
 7KC  CONST_10  N3   C2   C9   C8    180.00   0.0  0
 7KC  CONST_11  C4   N3   C2   C9    180.00   0.0  0
 7KC  CONST_12  C6   C1   C2   C9    180.00   0.0  0
 7KC  CONST_13  S7   C1   C2   C9      0.00   0.0  0
 7KC  CONST_14  N15  C14  C13  C12     0.00   0.0  0
 7KC  CONST_15  C14  N15  N16  C12     0.00   0.0  0
 7KC  CONST_16  N16  N15  C14  C13     0.00   0.0  0
 7KC  CONST_17  N15  N16  C12  C13     0.00   0.0  0
 7KC  CONST_18  N16  C12  C13  C14     0.00   0.0  0
 7KC  CONST_19  C33  C28  C29  C30     0.00   0.0  0
 7KC  CONST_20  C33  C32  C31  C30     0.00   0.0  0
 7KC  CONST_21  C28  C29  C30  C31     0.00   0.0  0
 7KC  CONST_22  C28  C33  C32  C31     0.00   0.0  0
 7KC  CONST_23  C29  C30  C31  C32     0.00   0.0  0
 7KC  CONST_24  C29  C28  C33  C32     0.00   0.0  0
 7KC  CONST_25  N3   C4   N5   C6      0.00   0.0  0
 7KC  CONST_26  N3   C2   C1   C6      0.00   0.0  0
 7KC  CONST_27  N5   C6   C1   S7    180.00   0.0  0
 7KC  CONST_28  N3   C2   C1   S7    180.00   0.0  0
 7KC  CONST_29  C11  C4   N3   C2    180.00   0.0  0
 7KC  CONST_30  N10  C6   C1   C2    180.00   0.0  0
 7KC  CONST_31  C6   N5   C4   C11   180.00   0.0  0
 7KC  CONST_32  N10  C12  C13  C14   180.00   0.0  0
 7KC  CONST_33  C23  C28  C29  C30   180.00   0.0  0
 7KC  CONST_34  C23  C28  C33  C32   180.00   0.0  0
 7KC  CONST_35  N10  C12  C13  C17     0.00   0.0  0
 7KC  CONST_36  N10  C12  N16  N15   180.00   0.0  0
 7KC  CONST_37  C4   N5   C6   N10   180.00   0.0  0
 7KC  CONST_38  S7   C1   C6   N10     0.00   0.0  0
 7KC  CONST_39  H2   C9   C2   C1    180.00   0.0  0
 7KC  CONST_40  H1   C8   S7   C1    180.00   0.0  0
 7KC  CONST_41  H30  N15  N16  C12   180.00   0.0  0
 7KC  CONST_42  H14  C32  C31  C30   180.00   0.0  0
 7KC  CONST_43  H22  C29  C30  C31   180.00   0.0  0
 7KC  CONST_44  H15  C33  C32  C31   180.00   0.0  0
 7KC  CONST_45  H12  C30  C31  C32   180.00   0.0  0
 7KC  CONST_46  H13  C31  C32  C33   180.00   0.0  0
 7KC  CONST_47  O21  C20  N18  C19     0.00   0.0  0
 7KC  CONST_48  C17  N18  C20  O21   180.00   0.0  0
 7KC  CONST_49  N22  C20  N18  C19   180.00   0.0  0
 7KC  CONST_50  C17  N18  C20  N22     0.00   0.0  0
 7KC  CONST_51  C23  N22  C20  N18   180.00   0.0  0
 7KC  CONST_52  H27  N22  C20  N18     0.00   0.0  0
 7KC  CONST_53  O21  C20  N22  C23     0.00   0.0  0
 7KC  Var_01    N18  C17  C13  C12   178.85  30.0  1
 7KC  Var_02    C19  N18  C17  C13     2.07  30.0  1
 7KC  Var_03    N18  C19  C14  C13     1.53  30.0  1
 7KC  Var_04    C17  N18  C19  C14    -2.21  30.0  1
 7KC  Var_05    C12  N10  C6   C1   -179.65  30.0  2
 7KC  Var_06    C6   N10  C12  C13     2.25  30.0  2
 7KC  Var_07    H16  C34  C19  C14   -57.69  30.0  3
 7KC  Var_08    H19  C35  C19  C14   179.65  30.0  3
 7KC  Var_09    H3   C11  C4   N3    115.47  30.0  2
 7KC  Var_10    C23  C24  N25  C27   166.75  30.0  3
 7KC  Var_11    H9   C27  N25  C24  -176.76  30.0  3
 7KC  Var_12    H24  C26  N25  C24    60.83  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
 7KC  chir_01  C23  C24  C28  N22  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
 7KC  plan-1  C30  0.020
 7KC  plan-1  C31  0.020
 7KC  plan-1  C32  0.020
 7KC  plan-1  C33  0.020
 7KC  plan-1  C29  0.020
 7KC  plan-1  C28  0.020
 7KC  plan-1  C23  0.020
 7KC  plan-1  H13  0.020
 7KC  plan-1  H14  0.020
 7KC  plan-1  H15  0.020
 7KC  plan-1  H22  0.020
 7KC  plan-1  H12  0.020
 7KC  plan-2  C1   0.020
 7KC  plan-2  C2   0.020
 7KC  plan-2  C8   0.020
 7KC  plan-2  C9   0.020
 7KC  plan-2  C6   0.020
 7KC  plan-2  S7   0.020
 7KC  plan-2  N3   0.020
 7KC  plan-2  C4   0.020
 7KC  plan-2  N5   0.020
 7KC  plan-2  H1   0.020
 7KC  plan-2  H2   0.020
 7KC  plan-2  C11  0.020
 7KC  plan-2  N10  0.020
 7KC  plan-3  C12  0.020
 7KC  plan-3  C13  0.020
 7KC  plan-3  C14  0.020
 7KC  plan-3  C19  0.020
 7KC  plan-3  C17  0.020
 7KC  plan-3  N15  0.020
 7KC  plan-3  N16  0.020
 7KC  plan-3  H30  0.020
 7KC  plan-3  N10  0.020
 7KC  plan-4  N18  0.020
 7KC  plan-4  C19  0.020
 7KC  plan-4  C20  0.020
 7KC  plan-4  C23  0.020
 7KC  plan-4  N22  0.020
 7KC  plan-4  O21  0.020
 7KC  plan-4  C17  0.020
 7KC  plan-4  H27  0.020

