# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:17:33 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
#
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
 KMK  KMK  'methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate'  ligand  66  36  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KMK
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
 KMK  C2   C  CR6   0   0.548  10.6391  -12.1877  14.5932
 KMK  C7   C  CR16  0  -0.105   9.2112  -16.2703  13.2759
 KMK  C4   C  CR6   0   0.477   8.4061  -12.6036  14.8535
 KMK  C6   C  CR6   0   0.179   7.8943  -15.9732  13.6789
 KMK  CBG  C  CH3   0  -0.423  15.4942  -20.9300  20.2920
 KMK  OBE  O  O2    0  -0.455  14.1944  -20.4144  20.5797
 KMK  OBF  O  O     0  -0.446  14.0294  -19.6015  18.5114
 KMK  CAZ  C  CH1   0  -0.404  12.1876  -19.3176  20.0477
 KMK  CBA  C  CH2   0  -0.418  11.4944  -18.4875  18.9735
 KMK  CAV  C  CH2   0  -0.326  10.0989  -18.0945  19.4313
 KMK  CAY  C  CH2   0  -0.430  11.3062  -20.5064  20.4528
 KMK  CAX  C  CH2   0  -0.305   9.9107  -20.0435  20.8511
 KMK  NAW  N  NT    0  -0.456   9.3115  -19.2661  19.7812
 KMK  OBC  O  O     0  -0.496   7.2797  -20.2211  20.0529
 KMK  CAU  C  CR6   0  -0.105   7.5290  -18.8217  18.1808
 KMK  CAT  C  CR16  0  -0.249   8.2593  -18.8006  16.9956
 KMK  CAO  C  CR16  0  -0.336   7.7385  -18.2658  15.8336
 KMK  CAQ  C  CR16  0  -0.256   6.2367  -18.3025  18.1471
 KMK  CAR  C  CR16  0  -0.352   5.7106  -17.7407  17.0013
 KMK  CAS  C  CR6   0   0.409   6.4459  -17.7060  15.7991
 KMK  N10  N  NT    0  -0.497   5.9419  -17.1642  14.6486
 KMK  CAP  C  CH2   0  -0.359   4.5408  -16.8236  14.4786
 KMK  CBH  C  CH2   0  -0.450   4.2574  -15.3266  14.5016
 KMK  CBI  C  CH2   0  -0.159   4.5303  -14.6862  15.8460
 KMK  OBJ  O  OH1   0  -0.676   4.3833  -13.2825  15.7096
 KMK  C9   C  CH2   0  -0.412   6.7904  -16.9866  13.4952
 KMK  N5   N  N     0  -0.370   7.6212  -14.7941  14.1897
 KMK  C4A  C  CR66  0   0.011   8.6229  -13.9270  14.3104
 KMK  N4   N  NH2   0  -0.825   7.1901  -12.2172  15.2140
 KMK  N3   N  N     0  -0.504   9.4164  -11.7726  14.9889
 KMK  N2   N  NH2   0  -0.814  11.6305  -11.3052  14.7805
 KMK  N1   N  N     0  -0.509  10.9551  -13.3584  14.0590
 KMK  C8A  C  CR66  0   0.384   9.9444  -14.2247  13.9210
 KMK  N8   N  N     0  -0.390  10.2109  -15.4335  13.3883
 KMK  H1   H  HCR6  0   0.276   9.4324  -17.2443  12.8492
 KMK  H2   H  HCH3  0   0.251  15.8292  -21.4203  21.2013
 KMK  H3   H  HCH3  0   0.238  15.4638  -21.6563  19.4803
 KMK  H4   H  HCH3  0   0.238  16.1908  -20.1327  20.0338
 KMK  H5   H  HCH1  0   0.276  12.3304  -18.6896  20.9372
 KMK  H6   H  HCH2  0   0.236  11.4278  -19.0543  18.0413
 KMK  H7   H  HCH2  0   0.252  12.0625  -17.5808  18.7586
 KMK  H8   H  HCH2  0   0.249  10.1727  -17.4555  20.3202
 KMK  H9   H  HCH2  0   0.277   9.5964  -17.5071  18.6682
 KMK  H10  H  HCH2  0   0.240  11.2248  -21.2095  19.6188
 KMK  H11  H  HCH2  0   0.256  11.7450  -21.0459  21.2927
 KMK  H12  H  HCH2  0   0.235   9.9657  -19.4354  21.7627
 KMK  H13  H  HCH2  0   0.267   9.2844  -20.9033  21.0737
 KMK  H14  H  HCR6  0   0.262   9.2500  -19.2378  16.9580
 KMK  H15  H  HCR6  0   0.260   8.3492  -18.3115  14.9442
 KMK  H16  H  HCR6  0   0.254   5.6281  -18.3122  19.0426
 KMK  H17  H  HCR6  0   0.259   4.7160  -17.3223  17.0574
 KMK  H18  H  HCH2  0   0.257   3.9449  -17.3405  15.2298
 KMK  H19  H  HCH2  0   0.266   4.2096  -17.2274  13.5186
 KMK  H20  H  HCH2  0   0.232   4.8658  -14.8357  13.7369
 KMK  H21  H  HCH2  0   0.235   3.2113  -15.1727  14.2226
 KMK  H22  H  HCH2  0   0.213   3.8307  -15.0814  16.5935
 KMK  H23  H  HCH2  0   0.204   5.5441  -14.9353  16.1812
 KMK  H24  H  HOH1  0   0.458   4.4376  -12.8887  16.5858
 KMK  H25  H  HCH2  0   0.294   6.1591  -16.6602  12.6669
 KMK  H26  H  HCH2  0   0.267   7.2285  -17.9372  13.1699
 KMK  H27  H  HNH2  0   0.403   7.0616  -11.2951  15.5958
 KMK  H28  H  HNH2  0   0.429   6.3727  -12.8029  15.1168
 KMK  H29  H  HNH2  0   0.399  12.5489  -11.4972  14.4219
 KMK  H30  H  HNH2  0   0.399  11.4244  -10.3744  15.0960
 KMK  CBB  C  C     0   0.511   8.0236  -19.4799  19.4183
 KMK  CBD  C  C     0   0.623  13.5566  -19.7774  19.6066

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
 KMK  C7   N8   aromatic  1.309  0.020  1.309
 KMK  C7   C6   aromatic  1.409  0.020  1.409
 KMK  N8   C8A  aromatic  1.348  0.020  1.348
 KMK  C9   C6   single    1.510  0.020  1.510
 KMK  C9   N10  single    1.443  0.020  1.443
 KMK  C6   N5   aromatic  1.314  0.020  1.314
 KMK  C8A  N1   aromatic  1.338  0.020  1.338
 KMK  C8A  C4A  aromatic  1.409  0.020  1.409
 KMK  N1   C2   aromatic  1.325  0.020  1.325
 KMK  N5   C4A  aromatic  1.330  0.020  1.330
 KMK  CAP  CBH  single    1.524  0.020  1.524
 KMK  CAP  N10  single    1.452  0.020  1.452
 KMK  C4A  C4   aromatic  1.447  0.020  1.447
 KMK  CBH  CBI  single    1.514  0.020  1.514
 KMK  N10  CAS  single    1.368  0.020  1.368
 KMK  C2   N2   single    1.340  0.020  1.340
 KMK  C2   N3   aromatic  1.351  0.020  1.351
 KMK  C4   N3   aromatic  1.315  0.020  1.315
 KMK  C4   N4   single    1.326  0.020  1.326
 KMK  CAS  CAO  aromatic  1.409  0.020  1.409
 KMK  CAS  CAR  aromatic  1.410  0.020  1.410
 KMK  OBJ  CBI  single    1.418  0.020  1.418
 KMK  CAO  CAT  aromatic  1.381  0.020  1.381
 KMK  CAR  CAQ  aromatic  1.380  0.020  1.380
 KMK  CAT  CAU  aromatic  1.392  0.020  1.392
 KMK  CAQ  CAU  aromatic  1.393  0.020  1.393
 KMK  CAU  CBB  single    1.486  0.020  1.486
 KMK  CBA  CAV  single    1.520  0.020  1.520
 KMK  CBA  CAZ  single    1.524  0.020  1.524
 KMK  CBG  OBE  single    1.428  0.020  1.428
 KMK  CAV  NAW  single    1.454  0.020  1.454
 KMK  CBB  OBC  double    1.227  0.020  1.227
 KMK  CBB  NAW  single    1.355  0.020  1.355
 KMK  NAW  CAX  single    1.452  0.020  1.452
 KMK  OBF  CBD  double    1.206  0.020  1.206
 KMK  CBD  CAZ  single    1.510  0.020  1.510
 KMK  CBD  OBE  single    1.326  0.020  1.326
 KMK  CAZ  CAY  single    1.534  0.020  1.534
 KMK  CAY  CAX  single    1.523  0.020  1.523
 KMK  C7   H1   single    0.930  0.020  1.080
 KMK  CBG  H2   single    0.970  0.020  1.090
 KMK  CBG  H3   single    0.970  0.020  1.090
 KMK  CBG  H4   single    0.970  0.020  1.090
 KMK  CAZ  H5   single    0.970  0.020  1.090
 KMK  CBA  H6   single    0.970  0.020  1.090
 KMK  CBA  H7   single    0.970  0.020  1.090
 KMK  CAV  H8   single    0.970  0.020  1.090
 KMK  CAV  H9   single    0.970  0.020  1.090
 KMK  CAY  H10  single    0.970  0.020  1.090
 KMK  CAY  H11  single    0.970  0.020  1.090
 KMK  CAX  H12  single    0.970  0.020  1.090
 KMK  CAX  H13  single    0.970  0.020  1.090
 KMK  CAT  H14  single    0.930  0.020  1.080
 KMK  CAO  H15  single    0.930  0.020  1.080
 KMK  CAQ  H16  single    0.930  0.020  1.080
 KMK  CAR  H17  single    0.930  0.020  1.080
 KMK  CAP  H18  single    0.970  0.020  1.090
 KMK  CAP  H19  single    0.970  0.020  1.090
 KMK  CBH  H20  single    0.970  0.020  1.090
 KMK  CBH  H21  single    0.970  0.020  1.090
 KMK  CBI  H22  single    0.970  0.020  1.090
 KMK  CBI  H23  single    0.970  0.020  1.090
 KMK  OBJ  H24  single    0.850  0.020  0.980
 KMK  C9   H25  single    0.970  0.020  1.090
 KMK  C9   H26  single    0.970  0.020  1.090
 KMK  N4   H27  single    0.860  0.020  1.020
 KMK  N4   H28  single    0.860  0.020  1.020
 KMK  N2   H29  single    0.860  0.020  1.020
 KMK  N2   H30  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
 KMK  N1   C2   N2   117.50  3.000
 KMK  N2   C2   N3   115.23  3.000
 KMK  N1   C2   N3   127.27  3.000
 KMK  H1   C7   N8   116.84  3.000
 KMK  H1   C7   C6   119.46  3.000
 KMK  N8   C7   C6   123.69  3.000
 KMK  N3   C4   N4   119.50  3.000
 KMK  N4   C4   C4A  120.40  3.000
 KMK  N3   C4   C4A  120.10  3.000
 KMK  N5   C6   C9   119.86  3.000
 KMK  N5   C6   C7   119.66  3.000
 KMK  C9   C6   C7   120.47  3.000
 KMK  H4   CBG  H3   109.21  3.000
 KMK  H4   CBG  H2   109.36  3.000
 KMK  H3   CBG  H2   109.35  3.000
 KMK  H4   CBG  OBE  111.44  3.000
 KMK  H3   CBG  OBE  111.44  3.000
 KMK  H2   CBG  OBE  105.97  3.000
 KMK  CBD  OBE  CBG  117.61  3.000
 KMK  H5   CAZ  CAY  107.69  3.000
 KMK  H5   CAZ  CBA  108.58  3.000
 KMK  CAY  CAZ  CBA  110.29  3.000
 KMK  H5   CAZ  CBD  107.03  3.000
 KMK  CAY  CAZ  CBD  111.22  3.000
 KMK  CBA  CAZ  CBD  111.86  3.000
 KMK  H7   CBA  H6   107.13  3.000
 KMK  H7   CBA  CAV  108.81  3.000
 KMK  H6   CBA  CAV  109.57  3.000
 KMK  H7   CBA  CAZ  110.76  3.000
 KMK  H6   CBA  CAZ  110.26  3.000
 KMK  CAV  CBA  CAZ  110.24  3.000
 KMK  H9   CAV  H8   106.58  3.000
 KMK  H9   CAV  NAW  110.75  3.000
 KMK  H8   CAV  NAW  108.09  3.000
 KMK  H9   CAV  CBA  110.67  3.000
 KMK  H8   CAV  CBA  109.44  3.000
 KMK  NAW  CAV  CBA  111.17  3.000
 KMK  H11  CAY  H10  107.41  3.000
 KMK  H11  CAY  CAX  108.52  3.000
 KMK  H10  CAY  CAX  109.06  3.000
 KMK  H11  CAY  CAZ  110.83  3.000
 KMK  H10  CAY  CAZ  109.84  3.000
 KMK  CAX  CAY  CAZ  111.09  3.000
 KMK  H13  CAX  H12  107.29  3.000
 KMK  H13  CAX  NAW  109.68  3.000
 KMK  H12  CAX  NAW  109.64  3.000
 KMK  H13  CAX  CAY  109.95  3.000
 KMK  H12  CAX  CAY  109.86  3.000
 KMK  NAW  CAX  CAY  110.37  3.000
 KMK  CBB  NAW  CAX  120.33  3.000
 KMK  CAX  NAW  CAV  112.66  3.000
 KMK  CBB  NAW  CAV  125.26  3.000
 KMK  CAQ  CAU  CAT  117.41  3.000
 KMK  CAQ  CAU  CBB  119.60  3.000
 KMK  CAT  CAU  CBB  122.74  3.000
 KMK  H14  CAT  CAO  118.15  3.000
 KMK  H14  CAT  CAU  120.20  3.000
 KMK  CAO  CAT  CAU  121.62  3.000
 KMK  H15  CAO  CAS  121.03  3.000
 KMK  H15  CAO  CAT  117.60  3.000
 KMK  CAS  CAO  CAT  121.36  3.000
 KMK  H16  CAQ  CAR  118.42  3.000
 KMK  H16  CAQ  CAU  119.87  3.000
 KMK  CAR  CAQ  CAU  121.70  3.000
 KMK  H17  CAR  CAS  120.99  3.000
 KMK  H17  CAR  CAQ  117.73  3.000
 KMK  CAS  CAR  CAQ  121.27  3.000
 KMK  N10  CAS  CAR  122.33  3.000
 KMK  CAR  CAS  CAO  116.61  3.000
 KMK  N10  CAS  CAO  121.06  3.000
 KMK  C9   N10  CAP  116.43  3.000
 KMK  CAP  N10  CAS  123.16  3.000
 KMK  C9   N10  CAS  120.29  3.000
 KMK  H19  CAP  H18  105.34  3.000
 KMK  H19  CAP  CBH  108.66  3.000
 KMK  H18  CAP  CBH  110.74  3.000
 KMK  H19  CAP  N10  107.98  3.000
 KMK  H18  CAP  N10  109.62  3.000
 KMK  CBH  CAP  N10  114.09  3.000
 KMK  H21  CBH  H20  106.89  3.000
 KMK  H21  CBH  CBI  109.84  3.000
 KMK  H20  CBH  CBI  109.32  3.000
 KMK  H21  CBH  CAP  108.20  3.000
 KMK  H20  CBH  CAP  109.09  3.000
 KMK  CBI  CBH  CAP  113.29  3.000
 KMK  H23  CBI  H22  107.42  3.000
 KMK  H23  CBI  OBJ  110.51  3.000
 KMK  H22  CBI  OBJ  110.85  3.000
 KMK  H23  CBI  CBH  110.00  3.000
 KMK  H22  CBI  CBH  109.73  3.000
 KMK  OBJ  CBI  CBH  108.34  3.000
 KMK  H24  OBJ  CBI  108.16  3.000
 KMK  H26  C9   H25  105.39  3.000
 KMK  H26  C9   N10  111.44  3.000
 KMK  H25  C9   N10  107.65  3.000
 KMK  H26  C9   C6   109.03  3.000
 KMK  H25  C9   C6   108.33  3.000
 KMK  N10  C9   C6   114.54  3.000
 KMK  C4A  N5   C6   117.63  3.000
 KMK  C8A  C4A  N5   122.90  3.000
 KMK  N5   C4A  C4   121.16  3.000
 KMK  C8A  C4A  C4   115.94  3.000
 KMK  H28  N4   H27  117.68  3.000
 KMK  H28  N4   C4   123.16  3.000
 KMK  H27  N4   C4   119.17  3.000
 KMK  C4   N3   C2   118.10  3.000
 KMK  H30  N2   H29  118.49  3.000
 KMK  H30  N2   C2   120.16  3.000
 KMK  H29  N2   C2   120.03  3.000
 KMK  C8A  N1   C2   115.68  3.000
 KMK  N8   C8A  N1   118.17  3.000
 KMK  N1   C8A  C4A  122.88  3.000
 KMK  N8   C8A  C4A  118.95  3.000
 KMK  C8A  N8   C7   117.16  3.000
 KMK  CAU  CBB  OBC  119.76  3.000
 KMK  OBC  CBB  NAW  122.21  3.000
 KMK  CAU  CBB  NAW  118.00  3.000
 KMK  CAZ  CBD  OBF  125.20  3.000
 KMK  CAZ  CBD  OBE  111.59  3.000
 KMK  OBF  CBD  OBE  123.22  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
 KMK  CONST_01  N8   C8A  N1   C2    180.00   0.0  0
 KMK  CONST_02  C4A  C8A  N1   C2      0.00   0.0  0
 KMK  CONST_03  C4A  C4   N3   C2      0.00   0.0  0
 KMK  CONST_04  N1   C8A  N8   C7    180.00   0.0  0
 KMK  CONST_05  C4A  C8A  N8   C7      0.00   0.0  0
 KMK  CONST_06  C4A  N5   C6   C7      0.00   0.0  0
 KMK  CONST_07  N8   C8A  C4A  C4    180.00   0.0  0
 KMK  CONST_08  N1   C8A  C4A  C4      0.00   0.0  0
 KMK  CONST_09  C6   N5   C4A  C4    180.00   0.0  0
 KMK  CONST_10  N1   C2   N3   C4      0.00   0.0  0
 KMK  CONST_11  C8A  N8   C7   C6      0.00   0.0  0
 KMK  CONST_12  C8A  C4A  N5   C6      0.00   0.0  0
 KMK  CONST_13  CAS  CAO  CAT  CAU     0.00   0.0  0
 KMK  CONST_14  CAS  CAR  CAQ  CAU     0.00   0.0  0
 KMK  CONST_15  CAR  CAS  CAO  CAT     0.00   0.0  0
 KMK  CONST_16  CAR  CAQ  CAU  CAT     0.00   0.0  0
 KMK  CONST_17  CAQ  CAR  CAS  CAO     0.00   0.0  0
 KMK  CONST_18  CAQ  CAU  CAT  CAO     0.00   0.0  0
 KMK  CONST_19  N8   C7   C6   N5      0.00   0.0  0
 KMK  CONST_20  N8   C8A  C4A  N5      0.00   0.0  0
 KMK  CONST_21  N1   C8A  C4A  N5    180.00   0.0  0
 KMK  CONST_22  N3   C4   C4A  N5    180.00   0.0  0
 KMK  CONST_23  C8A  N1   C2   N3      0.00   0.0  0
 KMK  CONST_24  C8A  C4A  C4   N3      0.00   0.0  0
 KMK  CONST_25  N4   C4   N3   C2    180.00   0.0  0
 KMK  CONST_26  N2   C2   N3   C4    180.00   0.0  0
 KMK  CONST_27  CAO  CAT  CAU  CBB   180.00   0.0  0
 KMK  CONST_28  CAR  CAQ  CAU  CBB   180.00   0.0  0
 KMK  CONST_29  N10  CAS  CAO  CAT   180.00   0.0  0
 KMK  CONST_30  N10  CAS  CAR  CAQ   180.00   0.0  0
 KMK  CONST_31  N8   C7   C6   C9    180.00   0.0  0
 KMK  CONST_32  C4A  N5   C6   C9    180.00   0.0  0
 KMK  CONST_33  N4   C4   C4A  N5      0.00   0.0  0
 KMK  CONST_34  C8A  C4A  C4   N4    180.00   0.0  0
 KMK  CONST_35  C8A  N1   C2   N2    180.00   0.0  0
 KMK  CONST_37  CAU  CBB  NAW  CAX   180.00   0.0  0
 KMK  CONST_38  H15  CAO  CAT  CAU   180.00   0.0  0
 KMK  CONST_39  H17  CAR  CAQ  CAU   180.00   0.0  0
 KMK  CONST_40  H16  CAQ  CAU  CAT   180.00   0.0  0
 KMK  CONST_41  H14  CAT  CAU  CAQ   180.00   0.0  0
 KMK  CONST_42  H1   C7   C6   N5    180.00   0.0  0
 KMK  CONST_44  OBC  CBB  NAW  CAX     0.00   0.0  0
 KMK  CONST_45  C9   N10  CAS  CAO     0.00   0.0  0
 KMK  CONST_46  CAP  N10  CAS  CAO   180.00   0.0  0
 KMK  CONST_47  C9   N10  CAS  CAR   180.00   0.0  0
 KMK  CONST_48  CAP  N10  CAS  CAR     0.00   0.0  0
 KMK  CONST_49  H27  N4   C4   C4A   180.00   0.0  0
 KMK  CONST_50  H28  N4   C4   C4A     0.00   0.0  0
 KMK  CONST_51  H29  N2   C2   N3    180.00   0.0  0
 KMK  CONST_52  H30  N2   C2   N3      0.00   0.0  0
 KMK  Var_01    NAW  CAV  CBA  CAZ   -56.17  30.0  1
 KMK  Var_02    NAW  CAX  CAY  CAZ    55.32  30.0  1
 KMK  Var_03    CAX  NAW  CAV  CBA    59.67  30.0  1
 KMK  Var_04    CAY  CAX  NAW  CAV   -58.79  30.0  1
 KMK  Var_05    CAT  CAU  CBB  NAW    44.82  30.0  1
 KMK  Var_06    N10  C9   C6   C7    133.71  30.0  2
 KMK  Var_07    CAS  N10  C9   C6    -66.32  30.0  3
 KMK  Var_08    CAZ  CBD  OBE  CBG   178.74  30.0  1
 KMK  Var_09    CBH  CAP  N10  CAS   106.86  30.0  2
 KMK  Var_10    CBI  CBH  CAP  N10   -66.07  30.0  3
 KMK  Var_11    OBJ  CBI  CBH  CAP   173.35  30.0  3
 KMK  Var_12    H2   CBG  OBE  CBD  -179.12  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
 KMK  chir_01  CAZ  CBA  CBD  CAY  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
 KMK  plan-1  OBE  0.020
 KMK  plan-1  OBF  0.020
 KMK  plan-1  CAZ  0.020
 KMK  plan-1  CBD  0.020
 KMK  plan-2  CAU  0.020
 KMK  plan-2  CAT  0.020
 KMK  plan-2  CAO  0.020
 KMK  plan-2  CAQ  0.020
 KMK  plan-2  CAR  0.020
 KMK  plan-2  CAS  0.020
 KMK  plan-2  N10  0.020
 KMK  plan-2  H14  0.020
 KMK  plan-2  H15  0.020
 KMK  plan-2  H16  0.020
 KMK  plan-2  H17  0.020
 KMK  plan-2  CBB  0.020
 KMK  plan-3  C2   0.020
 KMK  plan-3  C7   0.020
 KMK  plan-3  C4   0.020
 KMK  plan-3  C6   0.020
 KMK  plan-3  C9   0.020
 KMK  plan-3  N5   0.020
 KMK  plan-3  C4A  0.020
 KMK  plan-3  N4   0.020
 KMK  plan-3  N3   0.020
 KMK  plan-3  N2   0.020
 KMK  plan-3  N1   0.020
 KMK  plan-3  C8A  0.020
 KMK  plan-3  N8   0.020
 KMK  plan-3  H1   0.020
 KMK  plan-4  CAS  0.020
 KMK  plan-4  N10  0.020
 KMK  plan-4  CAP  0.020
 KMK  plan-4  C9   0.020
 KMK  plan-5  C4   0.020
 KMK  plan-5  N4   0.020
 KMK  plan-5  H27  0.020
 KMK  plan-5  H28  0.020
 KMK  plan-6  C2   0.020
 KMK  plan-6  N2   0.020
 KMK  plan-6  H29  0.020
 KMK  plan-6  H30  0.020
 KMK  plan-7  CAV  0.020
 KMK  plan-7  CAX  0.020
 KMK  plan-7  NAW  0.020
 KMK  plan-7  OBC  0.020
 KMK  plan-7  CAU  0.020
 KMK  plan-7  CBB  0.020

