# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 09:29:30 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
#
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
 MK9  MK9  N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide  ligand  84  45  .  2022-07-25  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_MK9
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
 MK9  CLR  CL  CL    0  -0.082  -4.1421  -3.4314  -1.4099
 MK9  CAQ  C   CR6   0  -0.279  -5.0743  -2.3238  -0.4795
 MK9  CAO  C   CR16  0  -0.565  -7.1822  -1.6570   0.4664
 MK9  CAN  C   CR6   0   0.508  -6.5862  -0.5269   1.0203
 MK9  OAT  O   O2    0  -0.455  -7.2365   0.3821   1.7488
 MK9  CBS  C   CH3   0  -0.444  -8.6193   0.1966   2.0014
 MK9  CAM  C   CR6   0  -0.263  -5.2231  -0.3089   0.8176
 MK9  CLU  CL  CL    0  -0.085  -4.4762   1.0854   1.4990
 MK9  CAP  C   CR6   0   0.512  -6.4365  -2.5607  -0.2844
 MK9  OAS  O   O2    0  -0.454  -6.9393  -3.6611  -0.8464
 MK9  CBR  C   CH3   0  -0.445  -8.3199  -3.9416  -0.6858
 MK9  CAL  C   CR6   0   0.521  -4.4695  -1.2029   0.0695
 MK9  NAI  N   NR6   0  -0.613  -3.0825  -1.0096  -0.0871
 MK9  CAJ  C   C     0  -0.287  -2.2405  -1.5787   0.9550
 MK9  C5   C   CR66  0  -0.150  -0.8074  -1.4736   0.5659
 MK9  C6   C   CR16  0  -0.041   0.2086  -2.1737   1.1776
 MK9  N1   N   N     0  -0.482   1.4937  -2.0274   0.8816
 MK9  C2   C   CR6   0   0.609   1.7718  -1.1374  -0.0737
 MK9  NAV  N   NH1   0  -0.663   3.0584  -0.9306  -0.3909
 MK9  CAX  C   CH2   0  -0.228   4.1657  -1.6143   0.2364
 MK9  N3   N   N     0  -0.502   0.8666  -0.4222  -0.7553
 MK9  C4   C   CR66  0   0.569  -0.3969  -0.5916  -0.4360
 MK9  CAH  C   CR6   0   0.749  -2.6934  -0.1055  -1.0274
 MK9  OAK  O   O     0  -0.490  -3.5042   0.4510  -1.7425
 MK9  NAG  N   NR6   0  -0.609  -1.3346   0.1344  -1.1445
 MK9  CAW  C   CH2   0  -0.407  -0.8771   1.1783  -2.0568
 MK9  CBG  C   CR6   0   0.147  -0.4598   2.4168  -1.3067
 MK9  CBL  C   CR16  0  -0.402   0.8517   2.8553  -1.3648
 MK9  CBH  C   CR16  0  -0.315  -1.3802   3.1218  -0.5335
 MK9  CBI  C   CR16  0  -0.231  -0.9685   4.2472   0.1597
 MK9  CBJ  C   CR16  0  -0.326   0.3460   4.6944   0.1038
 MK9  CBK  C   CR6   0   0.397   1.2706   3.9915  -0.6670
 MK9  NBM  N   NH1   0  -0.761   2.6151   4.3486  -0.8042
 MK9  CBN  C   C     0   0.536   3.3559   5.2029  -0.0513
 MK9  OBQ  O   O     0  -0.469   2.9147   5.8491   0.8841
 MK9  CBO  C   C1    0  -0.338   4.7769   5.2709  -0.4796
 MK9  CBP  C   C2    0  -0.468   5.6654   6.0045   0.1808
 MK9  H1   H   HCR6  0   0.323  -8.2361  -1.8359   0.6230
 MK9  H2   H   HCH3  0   0.270  -8.9314   1.0379   2.6138
 MK9  H3   H   HCH3  0   0.238  -9.2026   0.1942   1.0777
 MK9  H4   H   HCH3  0   0.238  -8.8083  -0.7294   2.5488
 MK9  H5   H   HCH3  0   0.238  -8.5840  -4.0818   0.3648
 MK9  H6   H   HCH3  0   0.238  -8.9439  -3.1523  -1.1106
 MK9  H7   H   HCH3  0   0.270  -8.5065  -4.8667  -1.2238
 MK9  H8   H   H     0   0.265  -2.4312  -1.0646   1.9036
 MK9  H9   H   H     0   0.272  -2.5227  -2.6240   1.0966
 MK9  H10  H   HCR6  0   0.269  -0.0247  -2.8907   1.9595
 MK9  H11  H   HNH1  0   0.392   3.2417  -0.2827  -1.1392
 MK9  H12  H   HCH2  0   0.227   4.1226  -1.4735   1.3202
 MK9  H13  H   HCH2  0   0.225   4.0987  -2.6928   0.0604
 MK9  H15  H   HCH2  0   0.281  -0.0499   0.7920  -2.6476
 MK9  H16  H   HCH2  0   0.292  -1.6923   1.3991  -2.7403
 MK9  H17  H   HCR6  0   0.262   1.5686   2.2943  -1.9541
 MK9  H18  H   HCR6  0   0.244  -2.4125   2.7989  -0.4749
 MK9  H19  H   HCR6  0   0.259  -1.6814   4.7989   0.7588
 MK9  H20  H   HCR6  0   0.277   0.6306   5.5784   0.6498
 MK9  H21  H   HNH1  0   0.418   3.1142   3.8445  -1.5214
 MK9  H22  H   H     0   0.275   5.0789   4.7001  -1.3511
 MK9  H24  H   H     0   0.265   6.6986   6.0459  -0.1341
 MK9  H25  H   H     0   0.261   5.3936   6.5811   1.0553
 MK9  CAY  C   CH2   0  -0.478   5.4891  -1.0886  -0.2937
 MK9  CAZ  C   CH2   0  -0.430   6.6737  -1.7735   0.3740
 MK9  C7   C   CH2   0  -0.271   8.0059  -1.2612  -0.1554
 MK9  N2   N   NT    0  -0.415   9.1481  -1.8544   0.5223
 MK9  C9   C   CH2   0  -0.286  10.3218  -1.9108  -0.3371
 MK9  C8   C   CH2   0  -0.287   9.4241  -1.1864   1.7859
 MK9  C10  C   CH3   0  -0.667  10.2139  -2.0474   2.7577
 MK9  C11  C   CH3   0  -0.663  10.2553  -3.0423  -1.3500
 MK9  H14  H   HCH2  0   0.230   5.5367  -1.2388  -1.3773
 MK9  H23  H   HCH2  0   0.231   5.5469  -0.0087  -0.1237
 MK9  H26  H   HCH2  0   0.222   6.6091  -1.6204   1.4555
 MK9  H27  H   HCH2  0   0.221   6.6218  -2.8541   0.2123
 MK9  H28  H   HCH2  0   0.228   8.0617  -1.4998  -1.2200
 MK9  H29  H   HCH2  0   0.194   8.0332  -0.1595  -0.0963
 MK9  H30  H   HCH2  0   0.193  10.4886  -0.9504  -0.8527
 MK9  H31  H   HCH2  0   0.228  11.2026  -2.0673   0.2882
 MK9  H32  H   HCH2  0   0.192   9.9422  -0.2257   1.6270
 MK9  H33  H   HCH2  0   0.228   8.4715  -0.9345   2.2559
 MK9  H34  H   HCH3  0   0.225  10.3620  -1.5157   3.6982
 MK9  H35  H   HCH3  0   0.220   9.6806  -2.9738   2.9729
 MK9  H36  H   HCH3  0   0.223  11.2008  -2.3102   2.3762
 MK9  H37  H   HCH3  0   0.220  10.1830  -4.0056  -0.8444
 MK9  H38  H   HCH3  0   0.222   9.3985  -2.9510  -2.0185
 MK9  H39  H   HCH3  0   0.224  11.1526  -3.0507  -1.9695

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
 MK9  CBR  OAS  single    1.418  0.020  1.418
 MK9  OAS  CAP  single    1.334  0.020  1.334
 MK9  CAP  CAO  aromatic  1.392  0.020  1.392
 MK9  CAP  CAQ  aromatic  1.396  0.020  1.396
 MK9  CLR  CAQ  single    1.721  0.020  1.721
 MK9  CAO  CAN  aromatic  1.393  0.020  1.393
 MK9  CAQ  CAL  aromatic  1.387  0.020  1.387
 MK9  CBI  CBJ  aromatic  1.390  0.020  1.390
 MK9  CBI  CBH  aromatic  1.384  0.020  1.384
 MK9  CBJ  CBK  aromatic  1.394  0.020  1.394
 MK9  CAN  OAT  single    1.334  0.020  1.334
 MK9  CAN  CAM  aromatic  1.395  0.020  1.395
 MK9  CBH  CBG  aromatic  1.394  0.020  1.394
 MK9  CAL  CAM  aromatic  1.388  0.020  1.388
 MK9  CAL  NAI  single    1.409  0.020  1.409
 MK9  CBS  OAT  single    1.418  0.020  1.418
 MK9  OAK  CAH  double    1.216  0.020  1.216
 MK9  CBK  NBM  single    1.398  0.020  1.398
 MK9  CBK  CBL  aromatic  1.398  0.020  1.398
 MK9  NBM  CBN  single    1.358  0.020  1.358
 MK9  CAM  CLU  single    1.722  0.020  1.722
 MK9  NAI  CAH  single    1.361  0.020  1.361
 MK9  NAI  CAJ  single    1.456  0.020  1.456
 MK9  CAH  NAG  single    1.385  0.020  1.385
 MK9  CBG  CBL  aromatic  1.384  0.020  1.384
 MK9  CBG  CAW  single    1.507  0.020  1.507
 MK9  CBN  CBO  single    1.486  0.020  1.486
 MK9  CBN  OBQ  double    1.219  0.020  1.219
 MK9  CBO  CBP  double    1.328  0.020  1.328
 MK9  CAJ  C5   single    1.489  0.020  1.489
 MK9  CAW  NAG  single    1.460  0.020  1.460
 MK9  NAG  C4   single    1.381  0.020  1.381
 MK9  C5   C4   aromatic  1.396  0.020  1.396
 MK9  C5   C6   aromatic  1.377  0.020  1.377
 MK9  C4   N3   aromatic  1.314  0.020  1.314
 MK9  C6   N1   aromatic  1.327  0.020  1.327
 MK9  N3   C2   aromatic  1.340  0.020  1.340
 MK9  N1   C2   aromatic  1.335  0.020  1.335
 MK9  C2   NAV  single    1.341  0.020  1.341
 MK9  CAX  NAV  single    1.445  0.020  1.445
 MK9  CAO  H1   single    0.930  0.020  1.080
 MK9  CBS  H2   single    0.970  0.020  1.090
 MK9  CBS  H3   single    0.970  0.020  1.090
 MK9  CBS  H4   single    0.970  0.020  1.090
 MK9  CBR  H5   single    0.970  0.020  1.090
 MK9  CBR  H6   single    0.970  0.020  1.090
 MK9  CBR  H7   single    0.970  0.020  1.090
 MK9  CAJ  H8   single    0.970  0.020  1.090
 MK9  CAJ  H9   single    0.970  0.020  1.090
 MK9  C6   H10  single    0.930  0.020  1.080
 MK9  NAV  H11  single    0.860  0.020  1.020
 MK9  CAX  H12  single    0.970  0.020  1.090
 MK9  CAX  H13  single    0.970  0.020  1.090
 MK9  CAW  H15  single    0.970  0.020  1.090
 MK9  CAW  H16  single    0.970  0.020  1.090
 MK9  CBL  H17  single    0.930  0.020  1.080
 MK9  CBH  H18  single    0.930  0.020  1.080
 MK9  CBI  H19  single    0.930  0.020  1.080
 MK9  CBJ  H20  single    0.930  0.020  1.080
 MK9  NBM  H21  single    0.860  0.020  1.020
 MK9  CBO  H22  single    0.930  0.020  1.080
 MK9  CBP  H24  single    0.930  0.020  1.080
 MK9  CBP  H25  single    0.930  0.020  1.080
 MK9  CAX  CAY  single    1.519  0.020  1.519
 MK9  CAY  CAZ  single    1.523  0.020  1.523
 MK9  CAZ  C7   single    1.522  0.020  1.522
 MK9  C7   N2   single    1.455  0.020  1.455
 MK9  N2   C9   single    1.456  0.020  1.456
 MK9  N2   C8   single    1.456  0.020  1.456
 MK9  C8   C10  single    1.520  0.020  1.520
 MK9  C9   C11  single    1.520  0.020  1.520
 MK9  CAY  H14  single    0.970  0.020  1.090
 MK9  CAY  H23  single    0.970  0.020  1.090
 MK9  CAZ  H26  single    0.970  0.020  1.090
 MK9  CAZ  H27  single    0.970  0.020  1.090
 MK9  C7   H28  single    0.970  0.020  1.090
 MK9  C7   H29  single    0.970  0.020  1.090
 MK9  C9   H30  single    0.970  0.020  1.090
 MK9  C9   H31  single    0.970  0.020  1.090
 MK9  C8   H32  single    0.970  0.020  1.090
 MK9  C8   H33  single    0.970  0.020  1.090
 MK9  C10  H34  single    0.970  0.020  1.090
 MK9  C10  H35  single    0.970  0.020  1.090
 MK9  C10  H36  single    0.970  0.020  1.090
 MK9  C11  H37  single    0.970  0.020  1.090
 MK9  C11  H38  single    0.970  0.020  1.090
 MK9  C11  H39  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
 MK9  CAL  CAQ  CAP  120.48  3.000
 MK9  CAL  CAQ  CLR  119.87  3.000
 MK9  CAP  CAQ  CLR  119.65  3.000
 MK9  H1   CAO  CAP  119.56  3.000
 MK9  H1   CAO  CAN  119.62  3.000
 MK9  CAP  CAO  CAN  120.82  3.000
 MK9  CAM  CAN  OAT  116.69  3.000
 MK9  CAM  CAN  CAO  119.15  3.000
 MK9  OAT  CAN  CAO  124.16  3.000
 MK9  CBS  OAT  CAN  118.92  3.000
 MK9  H4   CBS  H3   109.24  3.000
 MK9  H4   CBS  H2   108.93  3.000
 MK9  H3   CBS  H2   108.97  3.000
 MK9  H4   CBS  OAT  111.65  3.000
 MK9  H3   CBS  OAT  111.74  3.000
 MK9  H2   CBS  OAT  106.22  3.000
 MK9  CAL  CAM  CLU  119.95  3.000
 MK9  CLU  CAM  CAN  119.52  3.000
 MK9  CAL  CAM  CAN  120.54  3.000
 MK9  OAS  CAP  CAO  124.12  3.000
 MK9  CAO  CAP  CAQ  119.20  3.000
 MK9  OAS  CAP  CAQ  116.67  3.000
 MK9  CBR  OAS  CAP  118.85  3.000
 MK9  H7   CBR  H6   108.94  3.000
 MK9  H7   CBR  H5   109.00  3.000
 MK9  H6   CBR  H5   109.19  3.000
 MK9  H7   CBR  OAS  106.24  3.000
 MK9  H6   CBR  OAS  111.67  3.000
 MK9  H5   CBR  OAS  111.70  3.000
 MK9  NAI  CAL  CAM  120.39  3.000
 MK9  NAI  CAL  CAQ  119.74  3.000
 MK9  CAM  CAL  CAQ  119.81  3.000
 MK9  CAH  NAI  CAJ  126.07  3.000
 MK9  CAJ  NAI  CAL  115.86  3.000
 MK9  CAH  NAI  CAL  116.70  3.000
 MK9  H9   CAJ  H8   106.97  3.000
 MK9  H9   CAJ  C5   110.50  3.000
 MK9  H8   CAJ  C5   111.14  3.000
 MK9  H9   CAJ  NAI  108.52  3.000
 MK9  H8   CAJ  NAI  109.61  3.000
 MK9  C5   CAJ  NAI  110.01  3.000
 MK9  C4   C5   C6   115.02  3.000
 MK9  C6   C5   CAJ  123.93  3.000
 MK9  C4   C5   CAJ  121.00  3.000
 MK9  H10  C6   N1   116.19  3.000
 MK9  H10  C6   C5   119.80  3.000
 MK9  N1   C6   C5   124.02  3.000
 MK9  C2   N1   C6   115.78  3.000
 MK9  N3   C2   NAV  116.46  3.000
 MK9  NAV  C2   N1   118.16  3.000
 MK9  N3   C2   N1   125.38  3.000
 MK9  H11  NAV  CAX  119.20  3.000
 MK9  H11  NAV  C2   116.73  3.000
 MK9  CAX  NAV  C2   124.03  3.000
 MK9  CAY  CAX  H13  109.76  3.000
 MK9  CAY  CAX  H12  109.60  3.000
 MK9  H13  CAX  H12  106.48  3.000
 MK9  CAY  CAX  NAV  110.63  3.000
 MK9  H13  CAX  NAV  110.46  3.000
 MK9  H12  CAX  NAV  109.82  3.000
 MK9  C4   N3   C2   117.20  3.000
 MK9  NAG  C4   N3   117.40  3.000
 MK9  N3   C4   C5   122.57  3.000
 MK9  NAG  C4   C5   120.02  3.000
 MK9  NAG  CAH  OAK  121.69  3.000
 MK9  NAG  CAH  NAI  117.00  3.000
 MK9  OAK  CAH  NAI  121.30  3.000
 MK9  CAW  NAG  CAH  118.96  3.000
 MK9  CAW  NAG  C4   118.92  3.000
 MK9  CAH  NAG  C4   122.12  3.000
 MK9  H16  CAW  H15  107.52  3.000
 MK9  H16  CAW  CBG  110.72  3.000
 MK9  H15  CAW  CBG  110.60  3.000
 MK9  H16  CAW  NAG  107.66  3.000
 MK9  H15  CAW  NAG  108.90  3.000
 MK9  CBG  CAW  NAG  111.31  3.000
 MK9  CBH  CBG  CBL  119.26  3.000
 MK9  CBL  CBG  CAW  120.13  3.000
 MK9  CBH  CBG  CAW  120.61  3.000
 MK9  H17  CBL  CBK  119.59  3.000
 MK9  H17  CBL  CBG  119.03  3.000
 MK9  CBK  CBL  CBG  121.37  3.000
 MK9  H18  CBH  CBI  119.91  3.000
 MK9  H18  CBH  CBG  120.57  3.000
 MK9  CBI  CBH  CBG  119.52  3.000
 MK9  H19  CBI  CBJ  118.77  3.000
 MK9  H19  CBI  CBH  119.71  3.000
 MK9  CBJ  CBI  CBH  121.52  3.000
 MK9  H20  CBJ  CBK  121.25  3.000
 MK9  H20  CBJ  CBI  119.58  3.000
 MK9  CBK  CBJ  CBI  119.17  3.000
 MK9  NBM  CBK  CBJ  124.29  3.000
 MK9  NBM  CBK  CBL  116.55  3.000
 MK9  CBJ  CBK  CBL  119.15  3.000
 MK9  H21  NBM  CBN  116.01  3.000
 MK9  H21  NBM  CBK  114.71  3.000
 MK9  CBN  NBM  CBK  129.11  3.000
 MK9  CBO  CBN  OBQ  122.88  3.000
 MK9  OBQ  CBN  NBM  124.13  3.000
 MK9  CBO  CBN  NBM  112.99  3.000
 MK9  H22  CBO  CBP  120.26  3.000
 MK9  H22  CBO  CBN  118.28  3.000
 MK9  CBP  CBO  CBN  121.45  3.000
 MK9  H25  CBP  H24  117.06  3.000
 MK9  H25  CBP  CBO  121.88  3.000
 MK9  H24  CBP  CBO  121.05  3.000
 MK9  H23  CAY  H14  106.66  3.000
 MK9  H23  CAY  CAZ  109.55  3.000
 MK9  H14  CAY  CAZ  109.78  3.000
 MK9  H23  CAY  CAX  109.46  3.000
 MK9  H14  CAY  CAX  109.61  3.000
 MK9  CAZ  CAY  CAX  111.66  3.000
 MK9  H27  CAZ  H26  106.36  3.000
 MK9  H27  CAZ  C7   108.82  3.000
 MK9  H26  CAZ  C7   110.38  3.000
 MK9  H27  CAZ  CAY  110.04  3.000
 MK9  H26  CAZ  CAY  108.94  3.000
 MK9  C7   CAZ  CAY  112.15  3.000
 MK9  H29  C7   H28  105.60  3.000
 MK9  H29  C7   N2   111.27  3.000
 MK9  H28  C7   N2   108.96  3.000
 MK9  H29  C7   CAZ  109.82  3.000
 MK9  H28  C7   CAZ  108.07  3.000
 MK9  N2   C7   CAZ  112.83  3.000
 MK9  C8   N2   C9   112.17  3.000
 MK9  C8   N2   C7   111.48  3.000
 MK9  C9   N2   C7   111.96  3.000
 MK9  H31  C9   H30  105.71  3.000
 MK9  H31  C9   C11  108.08  3.000
 MK9  H30  C9   C11  110.08  3.000
 MK9  H31  C9   N2   108.54  3.000
 MK9  H30  C9   N2   111.36  3.000
 MK9  C11  C9   N2   112.76  3.000
 MK9  H33  C8   H32  105.72  3.000
 MK9  H33  C8   C10  107.99  3.000
 MK9  H32  C8   C10  109.97  3.000
 MK9  H33  C8   N2   108.31  3.000
 MK9  H32  C8   N2   111.33  3.000
 MK9  C10  C8   N2   113.18  3.000
 MK9  H36  C10  H35  107.88  3.000
 MK9  H36  C10  H34  107.24  3.000
 MK9  H35  C10  H34  108.09  3.000
 MK9  H36  C10  C8   112.53  3.000
 MK9  H35  C10  C8   110.70  3.000
 MK9  H34  C10  C8   110.24  3.000
 MK9  H39  C11  H38  107.39  3.000
 MK9  H39  C11  H37  108.13  3.000
 MK9  H38  C11  H37  107.83  3.000
 MK9  H39  C11  C9   110.38  3.000
 MK9  H38  C11  C9   112.37  3.000
 MK9  H37  C11  C9   110.58  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
 MK9  CONST_01  CAN  CAO  CAP  CAQ     0.00   0.0  0
 MK9  CONST_02  CAN  CAM  CAL  CAQ     0.00   0.0  0
 MK9  CONST_03  CAL  CAQ  CAP  CAO     0.00   0.0  0
 MK9  CONST_04  CAL  CAM  CAN  CAO     0.00   0.0  0
 MK9  CONST_05  CAP  CAO  CAN  CAM     0.00   0.0  0
 MK9  CONST_06  CAP  CAQ  CAL  CAM     0.00   0.0  0
 MK9  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 MK9  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 MK9  CONST_09  N3   C4   C5   C6      0.00   0.0  0
 MK9  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 MK9  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 MK9  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 MK9  CONST_13  CBJ  CBI  CBH  CBG     0.00   0.0  0
 MK9  CONST_14  CBJ  CBK  CBL  CBG     0.00   0.0  0
 MK9  CONST_15  CBI  CBJ  CBK  CBL     0.00   0.0  0
 MK9  CONST_16  CBI  CBH  CBG  CBL     0.00   0.0  0
 MK9  CONST_17  CBK  CBJ  CBI  CBH     0.00   0.0  0
 MK9  CONST_18  CBK  CBL  CBG  CBH     0.00   0.0  0
 MK9  CONST_19  NAI  CAL  CAM  CAN   180.00   0.0  0
 MK9  CONST_20  NAI  CAL  CAQ  CAP   180.00   0.0  0
 MK9  CONST_21  NAG  CAH  NAI  CAL   180.00   0.0  0
 MK9  CONST_22  C4   NAG  CAH  NAI     0.00   0.0  0
 MK9  CONST_23  NAG  CAH  NAI  CAJ     0.00   0.0  0
 MK9  CONST_24  CAO  CAP  CAQ  CLR   180.00   0.0  0
 MK9  CONST_25  CAM  CAL  CAQ  CLR   180.00   0.0  0
 MK9  CONST_26  NAI  CAL  CAQ  CLR     0.00   0.0  0
 MK9  CONST_27  CLU  CAM  CAL  CAQ   180.00   0.0  0
 MK9  CONST_28  CLU  CAM  CAN  CAO   180.00   0.0  0
 MK9  CONST_29  OAS  CAP  CAO  CAN   180.00   0.0  0
 MK9  CONST_30  CAP  CAO  CAN  OAT   180.00   0.0  0
 MK9  CONST_31  CAL  CAM  CAN  OAT   180.00   0.0  0
 MK9  CONST_32  NAI  CAL  CAM  CLU     0.00   0.0  0
 MK9  CONST_33  CAL  CAQ  CAP  OAS   180.00   0.0  0
 MK9  CONST_34  NAV  C2   N1   C6    180.00   0.0  0
 MK9  CONST_35  C4   N3   C2   NAV   180.00   0.0  0
 MK9  CONST_36  CBI  CBH  CBG  CAW   180.00   0.0  0
 MK9  CONST_37  CBK  CBL  CBG  CAW   180.00   0.0  0
 MK9  CONST_38  NBM  CBK  CBL  CBG   180.00   0.0  0
 MK9  CONST_39  NBM  CBK  CBJ  CBI   180.00   0.0  0
 MK9  CONST_40  OAK  CAH  NAI  CAL     0.00   0.0  0
 MK9  CONST_41  CAW  NAG  CAH  NAI   180.00   0.0  0
 MK9  CONST_42  OAK  CAH  NAI  CAJ   180.00   0.0  0
 MK9  CONST_43  OAK  CAH  NAG  C4    180.00   0.0  0
 MK9  CONST_44  H1   CAO  CAP  CAQ   180.00   0.0  0
 MK9  CONST_45  H10  C6   C5   CAJ     0.00   0.0  0
 MK9  CONST_46  H19  CBI  CBH  CBG   180.00   0.0  0
 MK9  CONST_47  H20  CBJ  CBK  CBL   180.00   0.0  0
 MK9  CONST_48  H18  CBH  CBG  CBL   180.00   0.0  0
 MK9  CONST_49  H17  CBL  CBG  CBH   180.00   0.0  0
 MK9  CONST_50  CAX  NAV  C2   N1      0.00   0.0  0
 MK9  CONST_51  N3   C2   NAV  CAX   180.00   0.0  0
 MK9  CONST_54  CAW  NAG  CAH  OAK     0.00   0.0  0
 MK9  CONST_55  H11  NAV  C2   N1    180.00   0.0  0
 MK9  CONST_56  H21  NBM  CBK  CBL     0.00   0.0  0
 MK9  CONST_57  CBO  CBN  NBM  CBK   180.00   0.0  0
 MK9  CONST_58  OBQ  CBN  NBM  CBK     0.00   0.0  0
 MK9  Var_01    CAH  NAI  CAL  CAQ   102.29  30.0  2
 MK9  Var_02    CBG  CAW  NAG  C4    -76.74  30.0  2
 MK9  Var_03    CBH  CBG  CAW  NAG   -61.96  30.0  2
 MK9  Var_04    H8   CAJ  NAI  CAL   -65.64  30.0  1
 MK9  Var_05    CAM  CAN  OAT  CBS  -179.05  30.0  2
 MK9  Var_06    CAY  CAX  NAV  C2   -176.57  30.0  1
 MK9  Var_07    H2   CBS  OAT  CAN   179.32  30.0  3
 MK9  Var_08    H5   CBR  OAS  CAP   -61.64  30.0  3
 MK9  Var_09    CAZ  CAY  CAX  NAV   178.80  30.0  3
 MK9  Var_10    C7   CAZ  CAY  CAX   179.64  30.0  3
 MK9  Var_11    CBP  CBO  CBN  NBM  -176.69  30.0  2
 MK9  Var_12    N2   C7   CAZ  CAY   176.94  30.0  3
 MK9  Var_13    C9   N2   C7   CAZ   151.71  30.0  3
 MK9  Var_14    C11  C9   N2   C7    -77.44  30.0  3
 MK9  Var_15    C10  C8   N2   C7    157.96  30.0  3
 MK9  Var_16    H24  CBP  CBO  CBN   179.74   0.0  2
 MK9  Var_17    H37  C11  C9   N2    -60.21  30.0  3
 MK9  Var_18    H34  C10  C8   N2   -177.96  30.0  3

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
 MK9  plan-1  CLR  0.020
 MK9  plan-1  CAQ  0.020
 MK9  plan-1  CAO  0.020
 MK9  plan-1  CAN  0.020
 MK9  plan-1  OAT  0.020
 MK9  plan-1  CAM  0.020
 MK9  plan-1  CLU  0.020
 MK9  plan-1  CAP  0.020
 MK9  plan-1  OAS  0.020
 MK9  plan-1  CAL  0.020
 MK9  plan-1  NAI  0.020
 MK9  plan-1  H1   0.020
 MK9  plan-2  CBN  0.020
 MK9  plan-2  CBO  0.020
 MK9  plan-2  CBP  0.020
 MK9  plan-2  H22  0.020
 MK9  plan-2  H24  0.020
 MK9  plan-2  H25  0.020
 MK9  plan-3  CAW  0.020
 MK9  plan-3  CBG  0.020
 MK9  plan-3  CBL  0.020
 MK9  plan-3  CBH  0.020
 MK9  plan-3  CBI  0.020
 MK9  plan-3  CBJ  0.020
 MK9  plan-3  CBK  0.020
 MK9  plan-3  NBM  0.020
 MK9  plan-3  H17  0.020
 MK9  plan-3  H18  0.020
 MK9  plan-3  H19  0.020
 MK9  plan-3  H20  0.020
 MK9  plan-4  CBK  0.020
 MK9  plan-4  NBM  0.020
 MK9  plan-4  CBN  0.020
 MK9  plan-4  OBQ  0.020
 MK9  plan-4  CBO  0.020
 MK9  plan-4  H21  0.020
 MK9  plan-5  C2   0.020
 MK9  plan-5  NAV  0.020
 MK9  plan-5  CAX  0.020
 MK9  plan-5  H11  0.020
 MK9  plan-6  CAL  0.020
 MK9  plan-6  NAI  0.020
 MK9  plan-6  CAJ  0.020
 MK9  plan-6  C5   0.020
 MK9  plan-6  C6   0.020
 MK9  plan-6  N1   0.020
 MK9  plan-6  C2   0.020
 MK9  plan-6  NAV  0.020
 MK9  plan-6  N3   0.020
 MK9  plan-6  C4   0.020
 MK9  plan-6  CAH  0.020
 MK9  plan-6  OAK  0.020
 MK9  plan-6  NAG  0.020
 MK9  plan-6  CAW  0.020
 MK9  plan-6  H10  0.020

