# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 15:05:10 2020
#   Inital geometry file: a 299 line input string
#   Ligand name: (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](NC(=O)c1cc(cc(n1)C(=O)N2CCC[C@@H]2Cn3cccc3)c4cc(nc(c4)C(=O)N5CCC[C@@H]5CN6CCCC6)C(=O)NCc7cccc(c7)c8ccccc8)C9CCCCC9
#
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
 LKJ  LKJ  '(2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic acid'  ligand  126  67  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LKJ
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
 LKJ  C1    C  C      0   0.545   -4.2776  -2.5870  -0.4967
 LKJ  N1    N  NT     0  -0.488   -5.3528  -2.5489  -1.2972
 LKJ  O1    O  O      0  -0.485   -3.9271  -3.5923   0.1098
 LKJ  C2    C  CH1    0  -0.043   -6.1946  -3.7404  -1.4405
 LKJ  N2    N  NR5    0  -0.397   -7.8478  -5.1615  -0.3040
 LKJ  O2    O  O      0  -0.480    2.0623  -3.3219   2.5134
 LKJ  C3    C  CH2    0  -0.484   -7.0553  -3.4381  -2.6702
 LKJ  N3    N  NH1    0  -0.654    3.9459  -2.0655   2.4150
 LKJ  O3    O  O      0  -0.487    2.6139   2.9917  -0.2687
 LKJ  C4    C  CH2    0  -0.458   -6.2448  -2.4077  -3.4452
 LKJ  N4    N  N      0  -0.452    2.7438  -0.2380   0.9451
 LKJ  O4    O  OC    -1  -0.601   -7.6563   3.8527  -2.3947
 LKJ  C5    C  CH2    0  -0.291   -5.6374  -1.5581  -2.3393
 LKJ  N5    N  NR5    0  -0.486    4.3604   1.5796  -0.5276
 LKJ  O5    O  O      0  -0.597   -7.6860   1.6684  -1.9376
 LKJ  C6    C  CH2    0  -0.325   -7.0176  -3.9859  -0.1743
 LKJ  N6    N  NT     0  -0.435    6.3956   4.6779   0.0900
 LKJ  O6    O  O      0  -0.492   -3.7519   3.2957   0.2200
 LKJ  C7    C  CR15   0  -0.060   -7.4011  -6.4456  -0.2047
 LKJ  N7    N  NH1    0  -0.646   -5.5952   2.0541  -0.2735
 LKJ  C8    C  CR15   0  -0.368   -8.4515  -7.2896  -0.4664
 LKJ  N8    N  N      0  -0.447   -4.1608  -0.1765  -0.2861
 LKJ  C9    C  CR15   0  -0.373   -9.5803  -6.4758  -0.7409
 LKJ  C10   C  CR15   0  -0.055   -9.1698  -5.1704  -0.6350
 LKJ  C11   C  CR6    0   0.131   -3.4966  -1.3188  -0.3004
 LKJ  C12   C  CR16   0  -0.356   -2.1312  -1.3925  -0.0559
 LKJ  C13   C  CR6    0   0.205   -1.4313  -0.2168   0.1863
 LKJ  C14   C  CR6    0   0.203    0.0218  -0.2344   0.4377
 LKJ  C15   C  CR16   0  -0.352    0.6106  -1.2683   1.1612
 LKJ  C16   C  CR6    0   0.135    1.9744  -1.2176   1.3949
 LKJ  C17   C  C      0   0.550    2.6587  -2.3118   2.1696
 LKJ  C18   C  CH2    0  -0.314    4.8491  -2.9971   3.0567
 LKJ  C19   C  CR6    0   0.079    6.2647  -2.5300   2.8475
 LKJ  C20   C  CR16   0  -0.316    7.0837  -2.2296   3.9286
 LKJ  C21   C  CR16   0  -0.225    8.3662  -1.7396   3.7167
 LKJ  C22   C  CR16   0  -0.320    8.8310  -1.5296   2.4287
 LKJ  C23   C  CR6    0   0.112    8.0241  -1.8257   1.3280
 LKJ  C24   C  C      0   0.075    8.5019  -1.5877  -0.0494
 LKJ  C25   C  C1     0  -0.303    8.2359  -2.5030  -1.0692
 LKJ  C26   C  C1     0  -0.243    8.6787  -2.2703  -2.3632
 LKJ  C27   C  C1     0  -0.266    9.3915  -1.1157  -2.6611
 LKJ  C28   C  C1     0  -0.233    9.6600  -0.1973  -1.6549
 LKJ  C29   C  C1     0  -0.302    9.2200  -0.4323  -0.3606
 LKJ  C30   C  CR16   0  -0.361    6.7488  -2.3373   1.5562
 LKJ  C31   C  CR6    0   0.134    2.2012   0.7352   0.2359
 LKJ  C32   C  C      0   0.543    3.0862   1.8613  -0.2232
 LKJ  C33   C  CR15   0  -0.038    5.2982   2.6621  -0.8703
 LKJ  C34   C  CH2    0  -0.495    6.4782   1.9184  -1.5121
 LKJ  C35   C  CH2    0  -0.458    5.9017   0.5833  -1.9584
 LKJ  C36   C  CH2    0  -0.282    4.9141   0.2641  -0.8503
 LKJ  C37   C  CH2    0  -0.271    5.6606   3.4686   0.3782
 LKJ  C38   C  CH2    0  -0.276    7.8070   4.5069  -0.2261
 LKJ  C39   C  CH2    0  -0.473    8.4348   5.8941  -0.0103
 LKJ  C40   C  CH2    0  -0.459    7.3591   6.6981   0.7420
 LKJ  C41   C  CH2    0  -0.273    6.3685   5.6331   1.1857
 LKJ  C42   C  CR16   0  -0.355    0.8384   0.7885  -0.0301
 LKJ  C43   C  CR16   0  -0.357   -2.1411   0.9799   0.2010
 LKJ  C44   C  CR6    0   0.126   -3.5060   0.9473  -0.0353
 LKJ  C45   C  C      0   0.538   -4.3033   2.2263  -0.0148
 LKJ  C46   C  CH1    0  -0.171   -6.5879   3.0990  -0.3962
 LKJ  C47   C  CH1    0  -0.227   -7.5337   3.1048   0.8199
 LKJ  C48   C  CH2    0  -0.424   -8.5698   4.2268   0.7243
 LKJ  C49   C  CH2    0  -0.430   -9.5083   4.2424   1.9283
 LKJ  C50   C  CH2    0  -0.428   -8.7381   4.3423   3.2393
 LKJ  C51   C  CH2    0  -0.428   -7.7059   3.2263   3.3398
 LKJ  C52   C  CH2    0  -0.415   -6.7664   3.2219   2.1377
 LKJ  C53   C  C      0   0.423   -7.3791   2.8557  -1.7051
 LKJ  H2    H  HCH1   0   0.262   -5.5567  -4.6110  -1.6243
 LKJ  H3    H  HCH2   0   0.262   -7.2755  -4.3380  -3.2417
 LKJ  H3A   H  HCH2   0   0.237   -8.0098  -3.0006  -2.3652
 LKJ  HN3   H  HNH1   0   0.414    4.3105  -1.1810   2.0915
 LKJ  H4    H  HCH2   0   0.240   -5.4547  -2.8910  -4.0242
 LKJ  H4A   H  HCH2   0   0.254   -6.8517  -1.8171  -4.1302
 LKJ  H5    H  HCH2   0   0.252   -6.3452  -0.8049  -1.9863
 LKJ  H5A   H  HCH2   0   0.261   -4.7320  -1.0463  -2.6570
 LKJ  H6    H  HCH2   0   0.275   -6.3670  -4.1107   0.6902
 LKJ  H6A   H  HCH2   0   0.264   -7.6626  -3.1277   0.0186
 LKJ  H7    H  HCR5   0   0.270   -6.3757  -6.6590   0.0536
 LKJ  HN7   H  HNH1   0   0.403   -5.9032   1.1176  -0.4974
 LKJ  H8    H  HCR5   0   0.238   -8.4149  -8.3676  -0.4524
 LKJ  H9    H  HCR5   0   0.239  -10.5788  -6.8071  -0.9794
 LKJ  H10   H  HCR5   0   0.271   -9.7164  -4.2495  -0.7629
 LKJ  H12   H  HCR6   0   0.284   -1.6268  -2.3489  -0.0768
 LKJ  H15   H  HCR6   0   0.284    0.0220  -2.0843   1.5577
 LKJ  H18   H  HCH2   0   0.262    4.6339  -3.0739   4.1253
 LKJ  H18A  H  HCH2   0   0.264    4.7030  -3.9928   2.6301
 LKJ  H20   H  HCR6   0   0.259    6.7172  -2.3692   4.9381
 LKJ  H21   H  HCR6   0   0.260    9.0028  -1.5137   4.5622
 LKJ  H22   H  HCR6   0   0.257    9.8331  -1.1480   2.2771
 LKJ  H25   H  H      0   0.254    7.6941  -3.4140  -0.8465
 LKJ  H26   H  H      0   0.258    8.4700  -2.9949  -3.1396
 LKJ  H27   H  H      0   0.258    9.7337  -0.9325  -3.6714
 LKJ  H28   H  H      0   0.256   10.2063   0.7099  -1.8788
 LKJ  H29   H  H      0   0.254    9.4194   0.3010   0.4115
 LKJ  H30   H  HCR6   0   0.259    6.1096  -2.5633   0.7088
 LKJ  H33   H  HCR5   0   0.248    4.8234   3.3311  -1.5937
 LKJ  H34   H  HCH2   0   0.256    6.9234   2.4835  -2.3291
 LKJ  H34A  H  HCH2   0   0.233    7.2596   1.7446  -0.7675
 LKJ  H35   H  HCH2   0   0.238    5.3778   0.6807  -2.9119
 LKJ  H35A  H  HCH2   0   0.261    6.6628  -0.1893  -2.0650
 LKJ  H36   H  HCH2   0   0.236    5.4282  -0.1631   0.0149
 LKJ  H36A  H  HCH2   0   0.262    4.1408  -0.4324  -1.1627
 LKJ  H37   H  HCH2   0   0.190    6.2044   2.8100   1.0804
 LKJ  H37A  H  HCH2   0   0.244    4.7372   3.7661   0.8764
 LKJ  H38   H  HCH2   0   0.192    8.2766   3.7671   0.4431
 LKJ  H38A  H  HCH2   0   0.233    7.9479   4.1484  -1.2459
 LKJ  H39   H  HCH2   0   0.234    9.3543   5.8104   0.5688
 LKJ  H39A  H  HCH2   0   0.237    8.6966   6.3688  -0.9558
 LKJ  H40   H  HCH2   0   0.233    7.7608   7.2637   1.5823
 LKJ  H40A  H  HCH2   0   0.231    6.8699   7.4072   0.0725
 LKJ  H41   H  HCH2   0   0.233    5.3586   6.0189   1.3408
 LKJ  H41A  H  HCH2   0   0.190    6.6985   5.1794   2.1363
 LKJ  H42   H  HCR6   0   0.286    0.4322   1.6065  -0.6090
 LKJ  H43   H  HCR6   0   0.283   -1.6512   1.9202   0.4131
 LKJ  H46   H  HCH1   0   0.224   -6.0687   4.0585  -0.4424
 LKJ  H47   H  HCH1   0   0.205   -8.0678   2.1443   0.8238
 LKJ  H48   H  HCH2   0   0.204   -8.0440   5.1877   0.6655
 LKJ  H48A  H  HCH2   0   0.232   -9.1568   4.1398  -0.1915
 LKJ  H49   H  HCH2   0   0.224  -10.2130   5.0727   1.8362
 LKJ  H49A  H  HCH2   0   0.207  -10.1094   3.3263   1.9302
 LKJ  H50   H  HCH2   0   0.206   -8.2311   5.3125   3.2871
 LKJ  H50A  H  HCH2   0   0.224   -9.4237   4.3064   4.0897
 LKJ  H51   H  HCH2   0   0.224   -7.1297   3.3176   4.2640
 LKJ  H51A  H  HCH2   0   0.206   -8.2231   2.2615   3.3902
 LKJ  H52   H  HCH2   0   0.226   -6.0558   2.3986   2.2375
 LKJ  H52A  H  HCH2   0   0.204   -6.1747   4.1452   2.1293

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
 LKJ  O1   C1    double    1.225  0.020  1.225
 LKJ  C1   N1    single    1.341  0.020  1.341
 LKJ  C1   C11   single    1.502  0.020  1.502
 LKJ  C2   N1    single    1.466  0.020  1.466
 LKJ  N1   C5    single    1.466  0.020  1.466
 LKJ  C6   C2    single    1.530  0.020  1.530
 LKJ  C2   C3    single    1.531  0.020  1.531
 LKJ  C2   H2    single    0.970  0.020  1.090
 LKJ  C7   N2    aromatic  1.363  0.020  1.363
 LKJ  C10  N2    aromatic  1.363  0.020  1.363
 LKJ  N2   C6    single    1.445  0.020  1.445
 LKJ  C17  O2    double    1.222  0.020  1.222
 LKJ  C3   C4    single    1.523  0.020  1.523
 LKJ  C3   H3    single    0.970  0.020  1.090
 LKJ  C3   H3A   single    0.970  0.020  1.090
 LKJ  C17  N3    single    1.333  0.020  1.333
 LKJ  N3   C18   single    1.448  0.020  1.448
 LKJ  N3   HN3   single    0.860  0.020  1.020
 LKJ  O3   C32   double    1.226  0.020  1.226
 LKJ  C5   C4    single    1.521  0.020  1.521
 LKJ  C4   H4    single    0.970  0.020  1.090
 LKJ  C4   H4A   single    0.970  0.020  1.090
 LKJ  C31  N4    aromatic  1.321  0.020  1.321
 LKJ  N4   C16   aromatic  1.324  0.020  1.324
 LKJ  C53  O4    deloc     1.244  0.020  1.244
 LKJ  C5   H5    single    0.970  0.020  1.090
 LKJ  C5   H5A   single    0.970  0.020  1.090
 LKJ  C33  N5    single    1.473  0.020  1.473
 LKJ  N5   C36   single    1.463  0.020  1.463
 LKJ  N5   C32   single    1.340  0.020  1.340
 LKJ  O5   C53   deloc     1.248  0.020  1.248
 LKJ  C6   H6    single    0.970  0.020  1.090
 LKJ  C6   H6A   single    0.970  0.020  1.090
 LKJ  C38  N6    single    1.456  0.020  1.456
 LKJ  C37  N6    single    1.444  0.020  1.444
 LKJ  N6   C41   single    1.454  0.020  1.454
 LKJ  C45  O6    double    1.226  0.020  1.226
 LKJ  C8   C7    aromatic  1.373  0.020  1.373
 LKJ  C7   H7    single    0.930  0.020  1.080
 LKJ  N7   C45   single    1.329  0.020  1.329
 LKJ  N7   C46   single    1.446  0.020  1.446
 LKJ  N7   HN7   single    0.860  0.020  1.020
 LKJ  C8   C9    aromatic  1.418  0.020  1.418
 LKJ  C8   H8    single    0.930  0.020  1.080
 LKJ  C11  N8    aromatic  1.321  0.020  1.321
 LKJ  N8   C44   aromatic  1.325  0.020  1.325
 LKJ  C9   C10   aromatic  1.373  0.020  1.373
 LKJ  C9   H9    single    0.930  0.020  1.080
 LKJ  C10  H10   single    0.930  0.020  1.080
 LKJ  C12  C11   aromatic  1.389  0.020  1.389
 LKJ  C12  C13   aromatic  1.390  0.020  1.390
 LKJ  C12  H12   single    0.930  0.020  1.080
 LKJ  C14  C13   single    1.475  0.020  1.475
 LKJ  C13  C43   aromatic  1.392  0.020  1.392
 LKJ  C42  C14   aromatic  1.390  0.020  1.390
 LKJ  C14  C15   aromatic  1.392  0.020  1.392
 LKJ  C16  C15   aromatic  1.385  0.020  1.385
 LKJ  C15  H15   single    0.930  0.020  1.080
 LKJ  C16  C17   single    1.505  0.020  1.505
 LKJ  C19  C18   single    1.505  0.020  1.505
 LKJ  C18  H18   single    0.970  0.020  1.090
 LKJ  C18  H18A  single    0.970  0.020  1.090
 LKJ  C20  C19   aromatic  1.389  0.020  1.389
 LKJ  C30  C19   aromatic  1.392  0.020  1.392
 LKJ  C21  C20   aromatic  1.389  0.020  1.389
 LKJ  C20  H20   single    0.930  0.020  1.080
 LKJ  C22  C21   aromatic  1.385  0.020  1.385
 LKJ  C21  H21   single    0.930  0.020  1.080
 LKJ  C22  C23   aromatic  1.397  0.020  1.397
 LKJ  C22  H22   single    0.930  0.020  1.080
 LKJ  C24  C23   single    1.477  0.020  1.477
 LKJ  C23  C30   aromatic  1.393  0.020  1.393
 LKJ  C25  C24   aromatic  1.396  0.020  1.396
 LKJ  C24  C29   aromatic  1.396  0.020  1.396
 LKJ  C26  C25   aromatic  1.387  0.020  1.387
 LKJ  C25  H25   single    0.930  0.020  1.080
 LKJ  C26  C27   aromatic  1.389  0.020  1.389
 LKJ  C26  H26   single    0.930  0.020  1.080
 LKJ  C27  C28   aromatic  1.389  0.020  1.389
 LKJ  C27  H27   single    0.930  0.020  1.080
 LKJ  C28  C29   aromatic  1.387  0.020  1.387
 LKJ  C28  H28   single    0.930  0.020  1.080
 LKJ  C29  H29   single    0.930  0.020  1.080
 LKJ  C30  H30   single    0.930  0.020  1.080
 LKJ  C32  C31   single    1.504  0.020  1.504
 LKJ  C31  C42   aromatic  1.390  0.020  1.390
 LKJ  C37  C33   single    1.530  0.020  1.530
 LKJ  C34  C33   single    1.535  0.020  1.535
 LKJ  C33  H33   single    0.970  0.020  1.090
 LKJ  C34  C35   single    1.521  0.020  1.521
 LKJ  C34  H34   single    0.970  0.020  1.090
 LKJ  C34  H34A  single    0.970  0.020  1.090
 LKJ  C35  C36   single    1.518  0.020  1.518
 LKJ  C35  H35   single    0.970  0.020  1.090
 LKJ  C35  H35A  single    0.970  0.020  1.090
 LKJ  C36  H36   single    0.970  0.020  1.090
 LKJ  C36  H36A  single    0.970  0.020  1.090
 LKJ  C37  H37   single    0.970  0.020  1.090
 LKJ  C37  H37A  single    0.970  0.020  1.090
 LKJ  C38  C39   single    1.538  0.020  1.538
 LKJ  C38  H38   single    0.970  0.020  1.090
 LKJ  C38  H38A  single    0.970  0.020  1.090
 LKJ  C39  C40   single    1.539  0.020  1.539
 LKJ  C39  H39   single    0.970  0.020  1.090
 LKJ  C39  H39A  single    0.970  0.020  1.090
 LKJ  C41  C40   single    1.521  0.020  1.521
 LKJ  C40  H40   single    0.970  0.020  1.090
 LKJ  C40  H40A  single    0.970  0.020  1.090
 LKJ  C41  H41   single    0.970  0.020  1.090
 LKJ  C41  H41A  single    0.970  0.020  1.090
 LKJ  C42  H42   single    0.930  0.020  1.080
 LKJ  C43  C44   aromatic  1.386  0.020  1.386
 LKJ  C43  H43   single    0.930  0.020  1.080
 LKJ  C44  C45   single    1.507  0.020  1.507
 LKJ  C47  C46   single    1.541  0.020  1.541
 LKJ  C46  C53   single    1.549  0.020  1.549
 LKJ  C46  H46   single    0.970  0.020  1.090
 LKJ  C52  C47   single    1.529  0.020  1.529
 LKJ  C47  C48   single    1.530  0.020  1.530
 LKJ  C47  H47   single    0.970  0.020  1.090
 LKJ  C49  C48   single    1.527  0.020  1.527
 LKJ  C48  H48   single    0.970  0.020  1.090
 LKJ  C48  H48A  single    0.970  0.020  1.090
 LKJ  C50  C49   single    1.524  0.020  1.524
 LKJ  C49  H49   single    0.970  0.020  1.090
 LKJ  C49  H49A  single    0.970  0.020  1.090
 LKJ  C51  C50   single    1.524  0.020  1.524
 LKJ  C50  H50   single    0.970  0.020  1.090
 LKJ  C50  H50A  single    0.970  0.020  1.090
 LKJ  C51  C52   single    1.526  0.020  1.526
 LKJ  C51  H51   single    0.970  0.020  1.090
 LKJ  C51  H51A  single    0.970  0.020  1.090
 LKJ  C52  H52   single    0.970  0.020  1.090
 LKJ  C52  H52A  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
 LKJ  C11   C1   O1   118.64  3.000
 LKJ  C11   C1   N1   118.09  3.000
 LKJ  O1    C1   N1   123.24  3.000
 LKJ  C5    N1   C2   111.62  3.000
 LKJ  C5    N1   C1   126.82  3.000
 LKJ  C2    N1   C1   119.71  3.000
 LKJ  H2    C2   C6   108.95  3.000
 LKJ  H2    C2   C3   110.47  3.000
 LKJ  C6    C2   C3   113.20  3.000
 LKJ  H2    C2   N1   109.16  3.000
 LKJ  C3    C2   N1   103.94  3.000
 LKJ  C6    C2   N1   111.00  3.000
 LKJ  C10   N2   C7   109.23  3.000
 LKJ  C10   N2   C6   125.76  3.000
 LKJ  C7    N2   C6   124.86  3.000
 LKJ  H3A   C3   H3   107.50  3.000
 LKJ  H3A   C3   C4   109.62  3.000
 LKJ  H3    C3   C4   113.57  3.000
 LKJ  H3A   C3   C2   110.23  3.000
 LKJ  H3    C3   C2   111.85  3.000
 LKJ  C4    C3   C2   104.07  3.000
 LKJ  HN3   N3   C18  118.71  3.000
 LKJ  HN3   N3   C17  116.83  3.000
 LKJ  C18   N3   C17  124.40  3.000
 LKJ  H4A   C4   H4   108.04  3.000
 LKJ  H4A   C4   C5   112.14  3.000
 LKJ  H4    C4   C5   110.10  3.000
 LKJ  H4A   C4   C3   112.97  3.000
 LKJ  H4    C4   C3   110.81  3.000
 LKJ  C5    C4   C3   102.74  3.000
 LKJ  C31   N4   C16  119.25  3.000
 LKJ  H5A   C5   H5   108.02  3.000
 LKJ  H5A   C5   C4   112.51  3.000
 LKJ  H5    C5   C4   111.18  3.000
 LKJ  H5A   C5   N1   111.36  3.000
 LKJ  H5    C5   N1   111.24  3.000
 LKJ  C4    C5   N1   102.53  3.000
 LKJ  C36   N5   C33  111.63  3.000
 LKJ  C36   N5   C32  126.79  3.000
 LKJ  C33   N5   C32  120.25  3.000
 LKJ  H6A   C6   H6   107.64  3.000
 LKJ  H6A   C6   N2   108.43  3.000
 LKJ  H6    C6   N2   108.74  3.000
 LKJ  H6A   C6   C2   109.77  3.000
 LKJ  H6    C6   C2   110.73  3.000
 LKJ  N2    C6   C2   111.43  3.000
 LKJ  C41   N6   C38  105.00  3.000
 LKJ  C41   N6   C37  112.97  3.000
 LKJ  C38   N6   C37  115.99  3.000
 LKJ  H7    C7   C8   130.65  3.000
 LKJ  H7    C7   N2   121.01  3.000
 LKJ  C8    C7   N2   108.33  3.000
 LKJ  HN7   N7   C46  116.19  3.000
 LKJ  HN7   N7   C45  117.35  3.000
 LKJ  C46   N7   C45  126.17  3.000
 LKJ  H8    C8   C9   127.08  3.000
 LKJ  H8    C8   C7   125.87  3.000
 LKJ  C9    C8   C7   107.05  3.000
 LKJ  C44   N8   C11  119.14  3.000
 LKJ  H9    C9   C10  125.87  3.000
 LKJ  H9    C9   C8   127.11  3.000
 LKJ  C10   C9   C8   107.02  3.000
 LKJ  H10   C10  C9   130.64  3.000
 LKJ  H10   C10  N2   120.99  3.000
 LKJ  C9    C10  N2   108.37  3.000
 LKJ  C12   C11  N8   122.55  3.000
 LKJ  C12   C11  C1   119.28  3.000
 LKJ  N8    C11  C1   118.03  3.000
 LKJ  H12   C12  C13  121.11  3.000
 LKJ  H12   C12  C11  120.14  3.000
 LKJ  C13   C12  C11  118.74  3.000
 LKJ  C43   C13  C14  120.73  3.000
 LKJ  C43   C13  C12  118.20  3.000
 LKJ  C14   C13  C12  121.06  3.000
 LKJ  C42   C14  C15  118.22  3.000
 LKJ  C15   C14  C13  120.93  3.000
 LKJ  C42   C14  C13  120.84  3.000
 LKJ  H15   C15  C16  120.13  3.000
 LKJ  H15   C15  C14  121.37  3.000
 LKJ  C16   C15  C14  118.49  3.000
 LKJ  C17   C16  C15  120.53  3.000
 LKJ  C17   C16  N4   116.64  3.000
 LKJ  C15   C16  N4   122.82  3.000
 LKJ  C16   C17  N3   113.53  3.000
 LKJ  C16   C17  O2   121.58  3.000
 LKJ  N3    C17  O2   124.89  3.000
 LKJ  H18A  C18  H18  106.93  3.000
 LKJ  H18A  C18  C19  110.74  3.000
 LKJ  H18   C18  C19  110.05  3.000
 LKJ  H18A  C18  N3   109.26  3.000
 LKJ  H18   C18  N3   110.85  3.000
 LKJ  C19   C18  N3   108.99  3.000
 LKJ  C30   C19  C20  119.13  3.000
 LKJ  C30   C19  C18  119.91  3.000
 LKJ  C20   C19  C18  120.89  3.000
 LKJ  H20   C20  C21  120.00  3.000
 LKJ  H20   C20  C19  119.87  3.000
 LKJ  C21   C20  C19  120.12  3.000
 LKJ  H21   C21  C22  119.83  3.000
 LKJ  H21   C21  C20  119.84  3.000
 LKJ  C22   C21  C20  120.33  3.000
 LKJ  H22   C22  C23  119.93  3.000
 LKJ  H22   C22  C21  119.61  3.000
 LKJ  C23   C22  C21  120.45  3.000
 LKJ  C30   C23  C24  120.53  3.000
 LKJ  C30   C23  C22  118.54  3.000
 LKJ  C24   C23  C22  120.92  3.000
 LKJ  C29   C24  C25  118.56  3.000
 LKJ  C29   C24  C23  120.51  3.000
 LKJ  C25   C24  C23  120.93  3.000
 LKJ  H25   C25  C26  119.50  3.000
 LKJ  H25   C25  C24  119.78  3.000
 LKJ  C26   C25  C24  120.71  3.000
 LKJ  H26   C26  C27  120.10  3.000
 LKJ  H26   C26  C25  119.69  3.000
 LKJ  C27   C26  C25  120.21  3.000
 LKJ  H27   C27  C28  120.22  3.000
 LKJ  H27   C27  C26  120.21  3.000
 LKJ  C28   C27  C26  119.57  3.000
 LKJ  H28   C28  C29  119.68  3.000
 LKJ  H28   C28  C27  120.14  3.000
 LKJ  C29   C28  C27  120.18  3.000
 LKJ  H29   C29  C28  119.47  3.000
 LKJ  H29   C29  C24  119.75  3.000
 LKJ  C28   C29  C24  120.77  3.000
 LKJ  H30   C30  C23  119.20  3.000
 LKJ  H30   C30  C19  119.38  3.000
 LKJ  C23   C30  C19  121.40  3.000
 LKJ  C42   C31  C32  119.34  3.000
 LKJ  C42   C31  N4   122.27  3.000
 LKJ  C32   C31  N4   118.28  3.000
 LKJ  C31   C32  N5   118.13  3.000
 LKJ  C31   C32  O3   118.36  3.000
 LKJ  N5    C32  O3   123.49  3.000
 LKJ  H33   C33  C37  108.67  3.000
 LKJ  H33   C33  C34  110.70  3.000
 LKJ  C37   C33  C34  114.48  3.000
 LKJ  H33   C33  N5   109.09  3.000
 LKJ  C34   C33  N5   103.33  3.000
 LKJ  C37   C33  N5   110.39  3.000
 LKJ  H34A  C34  H34  107.54  3.000
 LKJ  H34A  C34  C35  109.34  3.000
 LKJ  H34   C34  C35  112.98  3.000
 LKJ  H34A  C34  C33  109.98  3.000
 LKJ  H34   C34  C33  112.13  3.000
 LKJ  C35   C34  C33  104.86  3.000
 LKJ  H35A  C35  H35  108.23  3.000
 LKJ  H35A  C35  C36  112.13  3.000
 LKJ  H35   C35  C36  110.11  3.000
 LKJ  H35A  C35  C34  112.72  3.000
 LKJ  H35   C35  C34  111.08  3.000
 LKJ  C36   C35  C34  102.53  3.000
 LKJ  H36A  C36  H36  108.16  3.000
 LKJ  H36A  C36  C35  112.82  3.000
 LKJ  H36   C36  C35  110.72  3.000
 LKJ  H36A  C36  N5   111.74  3.000
 LKJ  H36   C36  N5   110.77  3.000
 LKJ  C35   C36  N5   102.60  3.000
 LKJ  H37A  C37  H37  106.79  3.000
 LKJ  H37A  C37  C33  108.42  3.000
 LKJ  H37   C37  C33  108.71  3.000
 LKJ  H37A  C37  N6   107.08  3.000
 LKJ  H37   C37  N6   112.04  3.000
 LKJ  C33   C37  N6   113.52  3.000
 LKJ  H38A  C38  H38  106.99  3.000
 LKJ  H38A  C38  C39  112.03  3.000
 LKJ  H38   C38  C39  110.26  3.000
 LKJ  H38A  C38  N6   111.52  3.000
 LKJ  H38   C38  N6   111.09  3.000
 LKJ  C39   C38  N6   105.02  3.000
 LKJ  H39A  C39  H39  106.96  3.000
 LKJ  H39A  C39  C40  111.37  3.000
 LKJ  H39   C39  C40  111.71  3.000
 LKJ  H39A  C39  C38  111.67  3.000
 LKJ  H39   C39  C38  110.47  3.000
 LKJ  C40   C39  C38  104.74  3.000
 LKJ  H40A  C40  H40  107.53  3.000
 LKJ  H40A  C40  C41  110.00  3.000
 LKJ  H40   C40  C41  112.24  3.000
 LKJ  H40A  C40  C39  110.67  3.000
 LKJ  H40   C40  C39  112.98  3.000
 LKJ  C41   C40  C39  103.41  3.000
 LKJ  H41A  C41  H41  107.42  3.000
 LKJ  H41A  C41  C40  110.15  3.000
 LKJ  H41   C41  C40  113.36  3.000
 LKJ  H41A  C41  N6   111.92  3.000
 LKJ  H41   C41  N6   110.87  3.000
 LKJ  C40   C41  N6   103.18  3.000
 LKJ  H42   C42  C31  119.99  3.000
 LKJ  H42   C42  C14  121.09  3.000
 LKJ  C31   C42  C14  118.92  3.000
 LKJ  H43   C43  C44  120.01  3.000
 LKJ  H43   C43  C13  121.26  3.000
 LKJ  C44   C43  C13  118.71  3.000
 LKJ  C45   C44  C43  119.92  3.000
 LKJ  C45   C44  N8   117.45  3.000
 LKJ  C43   C44  N8   122.63  3.000
 LKJ  C44   C45  N7   113.68  3.000
 LKJ  C44   C45  O6   120.32  3.000
 LKJ  N7    C45  O6   125.99  3.000
 LKJ  H46   C46  C53  110.19  3.000
 LKJ  H46   C46  C47  108.78  3.000
 LKJ  C53   C46  C47  110.74  3.000
 LKJ  H46   C46  N7   108.18  3.000
 LKJ  C53   C46  N7   107.99  3.000
 LKJ  C47   C46  N7   110.92  3.000
 LKJ  H47   C47  C52  107.92  3.000
 LKJ  H47   C47  C48  108.18  3.000
 LKJ  C52   C47  C48  109.72  3.000
 LKJ  H47   C47  C46  107.33  3.000
 LKJ  C48   C47  C46  111.66  3.000
 LKJ  C52   C47  C46  111.87  3.000
 LKJ  H48A  C48  H48  106.42  3.000
 LKJ  H48A  C48  C49  109.39  3.000
 LKJ  H48   C48  C49  109.16  3.000
 LKJ  H48A  C48  C47  110.98  3.000
 LKJ  H48   C48  C47  108.72  3.000
 LKJ  C49   C48  C47  111.99  3.000
 LKJ  H49A  C49  H49  106.36  3.000
 LKJ  H49A  C49  C50  109.30  3.000
 LKJ  H49   C49  C50  110.40  3.000
 LKJ  H49A  C49  C48  109.28  3.000
 LKJ  H49   C49  C48  109.73  3.000
 LKJ  C50   C49  C48  111.62  3.000
 LKJ  H50A  C50  H50  106.58  3.000
 LKJ  H50A  C50  C51  110.47  3.000
 LKJ  H50   C50  C51  109.41  3.000
 LKJ  H50A  C50  C49  110.50  3.000
 LKJ  H50   C50  C49  109.23  3.000
 LKJ  C51   C50  C49  110.56  3.000
 LKJ  H51A  C51  H51  106.47  3.000
 LKJ  H51A  C51  C52  108.93  3.000
 LKJ  H51   C51  C52  109.99  3.000
 LKJ  H51A  C51  C50  109.16  3.000
 LKJ  H51   C51  C50  110.60  3.000
 LKJ  C52   C51  C50  111.55  3.000
 LKJ  H52A  C52  H52  106.51  3.000
 LKJ  H52A  C52  C51  109.62  3.000
 LKJ  H52   C52  C51  109.32  3.000
 LKJ  H52A  C52  C47  109.18  3.000
 LKJ  H52   C52  C47  110.34  3.000
 LKJ  C51   C52  C47  111.73  3.000
 LKJ  C46   C53  O5   115.62  3.000
 LKJ  C46   C53  O4   117.16  3.000
 LKJ  O5    C53  O4   127.20  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
 LKJ  CONST_01  C9   C8   C7   N2      0.00   0.0  0
 LKJ  CONST_02  C8   C9   C10  N2      0.00   0.0  0
 LKJ  CONST_03  C14  C42  C31  N4      0.00   0.0  0
 LKJ  CONST_04  C14  C15  C16  N4      0.00   0.0  0
 LKJ  CONST_05  C9   C10  N2   C7      0.00   0.0  0
 LKJ  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 LKJ  CONST_07  C10  N2   C7   C8      0.00   0.0  0
 LKJ  CONST_08  C13  C12  C11  N8      0.00   0.0  0
 LKJ  CONST_09  C13  C43  C44  N8      0.00   0.0  0
 LKJ  CONST_10  C43  C44  N8   C11     0.00   0.0  0
 LKJ  CONST_11  C14  C13  C12  C11   180.00   0.0  0
 LKJ  CONST_12  C43  C13  C12  C11     0.00   0.0  0
 LKJ  CONST_13  C44  N8   C11  C12     0.00   0.0  0
 LKJ  CONST_16  C44  C43  C13  C12     0.00   0.0  0
 LKJ  CONST_17  C31  C42  C14  C13   180.00   0.0  0
 LKJ  CONST_18  C16  C15  C14  C13   180.00   0.0  0
 LKJ  CONST_19  C44  C43  C13  C14   180.00   0.0  0
 LKJ  CONST_21  C31  C42  C14  C15     0.00   0.0  0
 LKJ  CONST_22  C31  N4   C16  C15     0.00   0.0  0
 LKJ  CONST_23  C42  C31  N4   C16     0.00   0.0  0
 LKJ  CONST_24  C42  C14  C15  C16     0.00   0.0  0
 LKJ  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 LKJ  CONST_26  C22  C23  C30  C19     0.00   0.0  0
 LKJ  CONST_27  C24  C23  C30  C19   180.00   0.0  0
 LKJ  CONST_28  C23  C30  C19  C20     0.00   0.0  0
 LKJ  CONST_29  C23  C22  C21  C20     0.00   0.0  0
 LKJ  CONST_30  C30  C19  C20  C21     0.00   0.0  0
 LKJ  CONST_31  C24  C23  C22  C21   180.00   0.0  0
 LKJ  CONST_32  C30  C23  C22  C21     0.00   0.0  0
 LKJ  CONST_35  C26  C25  C24  C23   180.00   0.0  0
 LKJ  CONST_36  C28  C29  C24  C23   180.00   0.0  0
 LKJ  CONST_37  C27  C26  C25  C24     0.00   0.0  0
 LKJ  CONST_38  C27  C28  C29  C24     0.00   0.0  0
 LKJ  CONST_40  C28  C29  C24  C25     0.00   0.0  0
 LKJ  CONST_41  C28  C27  C26  C25     0.00   0.0  0
 LKJ  CONST_42  C29  C24  C25  C26     0.00   0.0  0
 LKJ  CONST_43  C29  C28  C27  C26     0.00   0.0  0
 LKJ  CONST_46  C44  N8   C11  C1    180.00   0.0  0
 LKJ  CONST_47  C13  C12  C11  C1    180.00   0.0  0
 LKJ  CONST_48  C8   C7   N2   C6    180.00   0.0  0
 LKJ  CONST_49  C9   C10  N2   C6    180.00   0.0  0
 LKJ  CONST_50  C45  C44  N8   C11   180.00   0.0  0
 LKJ  CONST_51  C45  C44  C43  C13   180.00   0.0  0
 LKJ  CONST_52  C32  C31  C42  C14   180.00   0.0  0
 LKJ  CONST_53  C17  C16  C15  C14   180.00   0.0  0
 LKJ  CONST_54  C32  C31  N4   C16   180.00   0.0  0
 LKJ  CONST_55  C31  N4   C16  C17   180.00   0.0  0
 LKJ  CONST_56  C21  C20  C19  C18   180.00   0.0  0
 LKJ  CONST_57  C23  C30  C19  C18   180.00   0.0  0
 LKJ  CONST_58  C11  C1   N1   C2    180.00   0.0  0
 LKJ  CONST_60  C33  N5   C32  C31   180.00   0.0  0
 LKJ  CONST_62  H8   C8   C7   N2    180.00   0.0  0
 LKJ  CONST_63  H9   C9   C10  N2    180.00   0.0  0
 LKJ  CONST_64  H42  C42  C31  N4    180.00   0.0  0
 LKJ  CONST_65  H15  C15  C16  N4    180.00   0.0  0
 LKJ  CONST_66  H10  C10  N2   C7    180.00   0.0  0
 LKJ  CONST_67  H12  C12  C11  N8    180.00   0.0  0
 LKJ  CONST_68  H43  C43  C44  N8    180.00   0.0  0
 LKJ  CONST_69  H7   C7   C8   C9    180.00   0.0  0
 LKJ  CONST_70  H21  C21  C20  C19   180.00   0.0  0
 LKJ  CONST_71  H30  C30  C19  C20   180.00   0.0  0
 LKJ  CONST_72  H22  C22  C21  C20   180.00   0.0  0
 LKJ  CONST_73  H20  C20  C21  C22   180.00   0.0  0
 LKJ  CONST_74  H25  C25  C24  C23     0.00   0.0  0
 LKJ  CONST_75  H29  C29  C24  C23     0.00   0.0  0
 LKJ  CONST_76  H26  C26  C25  C24   180.00   0.0  0
 LKJ  CONST_77  H28  C28  C29  C24   180.00   0.0  0
 LKJ  CONST_78  H27  C27  C26  C25   180.00   0.0  0
 LKJ  CONST_79  C2   N1   C1   O1      0.00   0.0  0
 LKJ  CONST_81  C33  N5   C32  O3      0.00   0.0  0
 LKJ  CONST_83  C18  N3   C17  C16   180.00   0.0  0
 LKJ  CONST_84  C46  N7   C45  C44   180.00   0.0  0
 LKJ  CONST_85  HN3  N3   C17  C16     0.00   0.0  0
 LKJ  CONST_86  HN7  N7   C45  C44     0.00   0.0  0
 LKJ  CONST_87  C18  N3   C17  O2      0.00   0.0  0
 LKJ  CONST_88  C46  N7   C45  O6      0.00   0.0  0
 LKJ  Var_01    C3   C4   C5   N1     36.69  30.0  1
 LKJ  Var_02    C4   C5   N1   C2    -23.18  30.0  1
 LKJ  Var_03    C5   C4   C3   C2    -37.39  30.0  1
 LKJ  Var_04    C34  C35  C36  N5     37.32  30.0  1
 LKJ  Var_05    C40  C39  C38  N6     12.87  30.0  1
 LKJ  Var_06    C39  C40  C41  N6    -34.83  30.0  1
 LKJ  Var_07    C35  C36  N5   C33   -25.48  30.0  1
 LKJ  Var_08    C36  C35  C34  C33   -36.46  30.0  1
 LKJ  Var_09    C40  C41  N6   C38    44.45  30.0  1
 LKJ  Var_10    C41  C40  C39  C38    13.22  30.0  1
 LKJ  Var_11    C41  N6   C38  C39   -35.67  30.0  1
 LKJ  Var_12    C50  C51  C52  C47   -56.52  30.0  1
 LKJ  Var_13    C50  C49  C48  C47    55.69  30.0  1
 LKJ  Var_14    C51  C50  C49  C48   -54.83  30.0  1
 LKJ  Var_15    C52  C51  C50  C49    55.29  30.0  1
 LKJ  Var_16    N8   C11  C1   N1     34.43  30.0  2
 LKJ  Var_17    C7   N2   C6   C2     76.86  30.0  1
 LKJ  Var_18    N5   C32  C31  N4     33.59  30.0  2
 LKJ  Var_19    C38  N6   C37  C33   -77.08  30.0  3
 LKJ  Var_20    N4   C16  C17  O2   -172.76  30.0  2
 LKJ  Var_21    C20  C19  C18  N3    120.07  30.0  2
 LKJ  Var_22    N8   C44  C45  O6    179.55  30.0  2
 LKJ  Var_23    C19  C18  N3   C17   165.63  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
 LKJ  chir_01  C2   N1   C6   C3   negativ
 LKJ  chir_02  C33  N5   C37  C34  negativ
 LKJ  chir_03  C46  N7   C47  C53  positiv
 LKJ  chir_04  C47  C48  C52  C46  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
 LKJ  plan-1   C1   0.020
 LKJ  plan-1   N1   0.020
 LKJ  plan-1   O1   0.020
 LKJ  plan-1   C2   0.020
 LKJ  plan-1   C5   0.020
 LKJ  plan-1   C11  0.020
 LKJ  plan-2   O2   0.020
 LKJ  plan-2   N3   0.020
 LKJ  plan-2   C16  0.020
 LKJ  plan-2   C17  0.020
 LKJ  plan-2   C18  0.020
 LKJ  plan-2   HN3  0.020
 LKJ  plan-3   O3   0.020
 LKJ  plan-3   N5   0.020
 LKJ  plan-3   C31  0.020
 LKJ  plan-3   C32  0.020
 LKJ  plan-3   C33  0.020
 LKJ  plan-3   C36  0.020
 LKJ  plan-4   O4   0.020
 LKJ  plan-4   O5   0.020
 LKJ  plan-4   C46  0.020
 LKJ  plan-4   C53  0.020
 LKJ  plan-5   N2   0.020
 LKJ  plan-5   C6   0.020
 LKJ  plan-5   C7   0.020
 LKJ  plan-5   C8   0.020
 LKJ  plan-5   C9   0.020
 LKJ  plan-5   C10  0.020
 LKJ  plan-5   H7   0.020
 LKJ  plan-5   H8   0.020
 LKJ  plan-5   H9   0.020
 LKJ  plan-5   H10  0.020
 LKJ  plan-6   C1   0.020
 LKJ  plan-6   N8   0.020
 LKJ  plan-6   C11  0.020
 LKJ  plan-6   C12  0.020
 LKJ  plan-6   C13  0.020
 LKJ  plan-6   C14  0.020
 LKJ  plan-6   C43  0.020
 LKJ  plan-6   C44  0.020
 LKJ  plan-6   C45  0.020
 LKJ  plan-6   H12  0.020
 LKJ  plan-6   H43  0.020
 LKJ  plan-7   C18  0.020
 LKJ  plan-7   C19  0.020
 LKJ  plan-7   C20  0.020
 LKJ  plan-7   C21  0.020
 LKJ  plan-7   C22  0.020
 LKJ  plan-7   C23  0.020
 LKJ  plan-7   C24  0.020
 LKJ  plan-7   C30  0.020
 LKJ  plan-7   H20  0.020
 LKJ  plan-7   H21  0.020
 LKJ  plan-7   H22  0.020
 LKJ  plan-7   H30  0.020
 LKJ  plan-8   C23  0.020
 LKJ  plan-8   C24  0.020
 LKJ  plan-8   C25  0.020
 LKJ  plan-8   C26  0.020
 LKJ  plan-8   C27  0.020
 LKJ  plan-8   C28  0.020
 LKJ  plan-8   C29  0.020
 LKJ  plan-8   H25  0.020
 LKJ  plan-8   H26  0.020
 LKJ  plan-8   H27  0.020
 LKJ  plan-8   H28  0.020
 LKJ  plan-8   H29  0.020
 LKJ  plan-9   N4   0.020
 LKJ  plan-9   C13  0.020
 LKJ  plan-9   C14  0.020
 LKJ  plan-9   C15  0.020
 LKJ  plan-9   C16  0.020
 LKJ  plan-9   C17  0.020
 LKJ  plan-9   C31  0.020
 LKJ  plan-9   C32  0.020
 LKJ  plan-9   C42  0.020
 LKJ  plan-9   H15  0.020
 LKJ  plan-9   H42  0.020
 LKJ  plan-10  O6   0.020
 LKJ  plan-10  N7   0.020
 LKJ  plan-10  C44  0.020
 LKJ  plan-10  C45  0.020
 LKJ  plan-10  C46  0.020
 LKJ  plan-10  HN7  0.020

