# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:51:53 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12
#
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
 4KP  4KP  8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine  ligand  81  46  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4KP
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
 4KP  C1   C  CR6   0   0.443    4.7191   3.9089   0.6758
 4KP  C2   C  CR16  0   0.037    2.9547   4.9314  -0.3914
 4KP  N1   N  NH2   0  -0.820    5.8917   3.9995   1.3073
 4KP  N2   N  N     0  -0.472    4.1192   5.0250   0.2440
 4KP  N3   N  N     0  -0.458    2.2610   3.8423  -0.6777
 4KP  C3   C  CR5   0   0.304    3.4138   0.6938   0.2580
 4KP  C4   C  CR56  0   0.004    4.0755   2.6823   0.4383
 4KP  C5   C  CR56  0   0.482    2.8696   2.7440  -0.2401
 4KP  N4   N  N     0  -0.429    4.3987   1.3859   0.7466
 4KP  N5   N  NR5   0  -0.529    2.4558   1.4477  -0.3634
 4KP  S1   S  S2    0   0.080    3.2362  -1.0475   0.3255
 4KP  C6   C  CR16  0  -0.316    7.1954  -1.9508   0.6623
 4KP  C7   C  CR6   0  -0.195    5.9526  -1.5653   0.1460
 4KP  C8   C  CR6   0  -0.124    4.8249  -1.4841   0.9556
 4KP  C9   C  CR16  0  -0.293    4.9026  -1.7986   2.3225
 4KP  C10  C  CR56  0   0.310    6.1217  -2.1818   2.8134
 4KP  C11  C  CR56  0   0.321    7.2423  -2.2543   2.0003
 4KP  O1   O  O     0  -0.475    8.3058  -2.6336   2.7330
 4KP  O2   O  O     0  -0.478    6.4606  -2.5118   4.0770
 4KP  C12  C  CH2   0   0.068    7.8078  -2.9678   4.0263
 4KP  C13  C  CH2   0  -0.330    1.2137   1.0025  -0.9653
 4KP  C14  C  CH2   0  -0.432    0.1050   0.8032   0.0577
 4KP  C15  C  CH2   0  -0.425   -1.2288   0.4846  -0.6061
 4KP  C16  C  CH2   0  -0.427   -3.6738  -0.0968  -0.2154
 4KP  C17  C  CH2   0  -0.631   -4.7010  -0.5557   0.8154
 4KP  C18  C  CH2   0  -0.413   -2.2945   0.0860   0.4064
 4KP  C19  C  CR16  0  -0.266   -9.2271  -2.8070   3.1545
 4KP  C20  C  CR16  0  -0.236   -9.0326  -3.3632   1.8975
 4KP  C21  C  CR16  0  -0.314   -8.1816  -2.7437   0.9912
 4KP  C22  C  CR6   0  -0.099   -7.5580  -1.5425   1.3102
 4KP  C23  C  CR16  0  -0.276   -7.7695  -0.9828   2.5685
 4KP  C24  C  CR16  0  -0.236   -8.5813  -1.6239   3.4941
 4KP  C25  C  CR16  0  -0.279   -8.2266   3.5408   0.8957
 4KP  C26  C  CR16  0  -0.240   -9.0090   2.4625   0.4938
 4KP  C27  C  CR16  0  -0.238   -8.4258   1.2215   0.2939
 4KP  C28  C  CR6   0  -0.218   -7.0587   1.0080   0.4898
 4KP  C29  C  CR16  0  -0.311   -6.2937   2.1026   0.8833
 4KP  C30  C  CR16  0  -0.235   -6.8669   3.3569   1.0864
 4KP  P1   P  P     0   0.719   -6.3835  -0.7842   0.0951
 4KP  C31  C  CR16  0  -0.265   -7.0511  -0.2758  -4.4969
 4KP  C32  C  CR16  0  -0.233   -7.1628  -1.5152  -3.8822
 4KP  C33  C  CR16  0  -0.304   -6.9492  -1.6300  -2.5150
 4KP  C34  C  CR6   0  -0.091   -6.6728  -0.5107  -1.7334
 4KP  C35  C  CR16  0  -0.283   -6.5790   0.7319  -2.3608
 4KP  C36  C  CR16  0  -0.235   -6.7441   0.8444  -3.7345
 4KP  H1   H  HCR6  0   0.250    2.5228   5.8723  -0.7152
 4KP  H2   H  HNH2  0   0.403    6.3215   4.8959   1.4554
 4KP  H3   H  HNH2  0   0.410    6.3709   3.1798   1.6356
 4KP  H4   H  HCR6  0   0.302    8.0794  -2.0090   0.0432
 4KP  H5   H  HCR6  0   0.299    4.0292  -1.7305   2.9560
 4KP  H6   H  HCH2  0   0.245    7.8388  -4.0522   4.1645
 4KP  H7   H  HCH2  0   0.276    0.9302   1.7580  -1.6980
 4KP  H8   H  HCH2  0   0.270    1.4053   0.0819  -1.5212
 4KP  H9   H  HCH2  0   0.229    0.3765  -0.0050   0.7437
 4KP  H10  H  HCH2  0   0.239    0.0074   1.7082   0.6639
 4KP  H11  H  HCH2  0   0.223   -1.5663   1.3583  -1.1723
 4KP  H12  H  HCH2  0   0.223   -1.1001  -0.3226  -1.3350
 4KP  H13  H  HCH2  0   0.231   -3.6229  -0.8269  -1.0290
 4KP  H14  H  HCH2  0   0.227   -3.9873   0.8464  -0.6728
 4KP  H15  H  HCH2  0   0.269   -4.4208  -1.5367   1.2045
 4KP  H16  H  HCH2  0   0.252   -4.7362   0.1300   1.6628
 4KP  H17  H  HCH2  0   0.220   -1.9913  -0.8423   0.9012
 4KP  H18  H  HCH2  0   0.220   -2.3562   0.8460   1.1929
 4KP  H20  H  HCR6  0   0.258   -9.5316  -4.2845   1.6263
 4KP  H21  H  HCR6  0   0.252   -7.9995  -3.2042   0.0272
 4KP  H22  H  HCR6  0   0.259   -7.2983  -0.0453   2.8356
 4KP  H23  H  HCR6  0   0.258   -8.7168  -1.1953   4.4787
 4KP  H24  H  HCR6  0   0.249   -8.6748   4.5134   1.0555
 4KP  H25  H  HCR6  0   0.247  -10.0728   2.5931   0.3369
 4KP  H26  H  HCR6  0   0.242   -9.0569   0.3975  -0.0260
 4KP  H27  H  HCR6  0   0.240   -5.2251   2.0078   1.0315
 4KP  H28  H  HCR6  0   0.248   -6.2441   4.1886   1.3924
 4KP  H29  H  HCR6  0   0.261   -7.1961  -0.1828  -5.5656
 4KP  H30  H  HCR6  0   0.257   -7.4019  -2.3946  -4.4664
 4KP  H31  H  HCR6  0   0.248   -6.9909  -2.6093  -2.0512
 4KP  H32  H  HCR6  0   0.263   -6.3688   1.6230  -1.7850
 4KP  H33  H  HCR6  0   0.257   -6.6412   1.8122  -4.2082
 4KP  H34  H  HCH2  0   0.254    8.3979  -2.4628   4.7899
 4KP  H35  H  H     0  -0.097   -6.0067  -2.1694  -0.2928
 4KP  I1   I  I     0   0.095    5.8711  -1.0929  -1.8958
 4KP  H19  H  HCR6  0   0.260   -9.8770  -3.2951   3.8698

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
 4KP  O1   C12  single    1.426  0.020  1.426
 4KP  O1   C11  single    1.346  0.020  1.346
 4KP  C12  O2   single    1.423  0.020  1.423
 4KP  C6   C11  aromatic  1.373  0.020  1.373
 4KP  C6   C7   aromatic  1.400  0.020  1.400
 4KP  C11  C10  aromatic  1.386  0.020  1.386
 4KP  I1   C7   single    2.097  0.020  2.097
 4KP  O2   C10  single    1.349  0.020  1.349
 4KP  C7   C8   aromatic  1.391  0.020  1.391
 4KP  C10  C9   aromatic  1.369  0.020  1.369
 4KP  C8   C9   aromatic  1.405  0.020  1.405
 4KP  C8   S1   single    1.764  0.020  1.764
 4KP  S1   C3   single    1.752  0.020  1.752
 4KP  C3   N4   aromatic  1.299  0.020  1.299
 4KP  C3   N5   aromatic  1.368  0.020  1.368
 4KP  N4   C4   aromatic  1.371  0.020  1.371
 4KP  C36  C31  aromatic  1.389  0.020  1.389
 4KP  C36  C35  aromatic  1.388  0.020  1.388
 4KP  N5   C13  single    1.450  0.020  1.450
 4KP  N5   C5   aromatic  1.366  0.020  1.366
 4KP  C4   C1   aromatic  1.405  0.020  1.405
 4KP  C4   C5   aromatic  1.385  0.020  1.385
 4KP  N1   C1   single    1.335  0.020  1.335
 4KP  C31  C32  aromatic  1.388  0.020  1.388
 4KP  C13  C14  single    1.522  0.020  1.522
 4KP  C1   N2   aromatic  1.339  0.020  1.339
 4KP  C5   N3   aromatic  1.330  0.020  1.330
 4KP  C35  C34  aromatic  1.395  0.020  1.395
 4KP  C18  C15  single    1.523  0.020  1.523
 4KP  C18  C16  single    1.524  0.020  1.524
 4KP  C15  C14  single    1.524  0.020  1.524
 4KP  C32  C33  aromatic  1.389  0.020  1.389
 4KP  N2   C2   aromatic  1.330  0.020  1.330
 4KP  C34  C33  aromatic  1.393  0.020  1.393
 4KP  C34  P1   single    1.871  0.020  1.871
 4KP  N3   C2   aromatic  1.323  0.020  1.323
 4KP  C16  C17  single    1.526  0.020  1.526
 4KP  C17  P1   single    1.844  0.020  1.844
 4KP  P1   C22  single    1.852  0.020  1.852
 4KP  P1   C28  single    1.956  0.020  1.956
 4KP  C21  C22  aromatic  1.391  0.020  1.391
 4KP  C21  C20  aromatic  1.389  0.020  1.389
 4KP  C22  C23  aromatic  1.393  0.020  1.393
 4KP  C20  C19  aromatic  1.388  0.020  1.388
 4KP  C23  C24  aromatic  1.388  0.020  1.388
 4KP  C19  C24  aromatic  1.390  0.020  1.390
 4KP  C28  C27  aromatic  1.397  0.020  1.397
 4KP  C28  C29  aromatic  1.392  0.020  1.392
 4KP  C27  C26  aromatic  1.386  0.020  1.386
 4KP  C29  C30  aromatic  1.394  0.020  1.394
 4KP  C26  C25  aromatic  1.392  0.020  1.392
 4KP  C30  C25  aromatic  1.385  0.020  1.385
 4KP  C2   H1   single    0.929  0.020  1.085
 4KP  N1   H2   single    0.868  0.020  1.013
 4KP  N1   H3   single    0.868  0.020  1.013
 4KP  C6   H4   single    0.929  0.020  1.085
 4KP  C9   H5   single    0.929  0.020  1.085
 4KP  C12  H6   single    0.939  0.020  1.096
 4KP  C13  H7   single    0.939  0.020  1.096
 4KP  C13  H8   single    0.939  0.020  1.096
 4KP  C14  H9   single    0.939  0.020  1.096
 4KP  C14  H10  single    0.939  0.020  1.096
 4KP  C15  H11  single    0.939  0.020  1.096
 4KP  C15  H12  single    0.939  0.020  1.096
 4KP  C16  H13  single    0.939  0.020  1.096
 4KP  C16  H14  single    0.939  0.020  1.096
 4KP  C17  H15  single    0.939  0.020  1.096
 4KP  C17  H16  single    0.939  0.020  1.096
 4KP  C18  H17  single    0.939  0.020  1.096
 4KP  C18  H18  single    0.939  0.020  1.096
 4KP  C19  H19  single    0.930  0.020  1.080
 4KP  C20  H20  single    0.929  0.020  1.085
 4KP  C21  H21  single    0.929  0.020  1.085
 4KP  C23  H22  single    0.929  0.020  1.085
 4KP  C24  H23  single    0.929  0.020  1.085
 4KP  C25  H24  single    0.929  0.020  1.085
 4KP  C26  H25  single    0.929  0.020  1.085
 4KP  C27  H26  single    0.929  0.020  1.085
 4KP  C29  H27  single    0.929  0.020  1.085
 4KP  C30  H28  single    0.929  0.020  1.085
 4KP  C31  H29  single    0.929  0.020  1.085
 4KP  C32  H30  single    0.929  0.020  1.085
 4KP  C33  H31  single    0.929  0.020  1.085
 4KP  C35  H32  single    0.929  0.020  1.085
 4KP  C36  H33  single    0.929  0.020  1.085
 4KP  C12  H34  single    0.939  0.020  1.096
 4KP  P1   H35  single    1.214  0.020  1.417

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
 4KP  C4   C1   N2   117.90  3.000
 4KP  N2   C1   N1   119.31  3.000
 4KP  C4   C1   N1   122.78  3.000
 4KP  H1   C2   N3   116.16  3.000
 4KP  H1   C2   N2   115.48  3.000
 4KP  N3   C2   N2   128.36  3.000
 4KP  H3   N1   H2   118.40  3.000
 4KP  H3   N1   C1   121.21  3.000
 4KP  H2   N1   C1   120.39  3.000
 4KP  C2   N2   C1   119.19  3.000
 4KP  C5   N3   C2   111.65  3.000
 4KP  S1   C3   N5   119.62  3.000
 4KP  N5   C3   N4   114.08  3.000
 4KP  S1   C3   N4   126.30  3.000
 4KP  N4   C4   C5   110.95  3.000
 4KP  C5   C4   C1   116.27  3.000
 4KP  N4   C4   C1   132.78  3.000
 4KP  N5   C5   C4   105.40  3.000
 4KP  C4   C5   N3   126.62  3.000
 4KP  N5   C5   N3   127.98  3.000
 4KP  C4   N4   C3   103.91  3.000
 4KP  C13  N5   C5   126.02  3.000
 4KP  C5   N5   C3   105.65  3.000
 4KP  C13  N5   C3   128.25  3.000
 4KP  C8   S1   C3    99.70  3.000
 4KP  H4   C6   C11  121.22  3.000
 4KP  H4   C6   C7   121.99  3.000
 4KP  C11  C6   C7   116.79  3.000
 4KP  I1   C7   C8   121.48  3.000
 4KP  C8   C7   C6   121.42  3.000
 4KP  I1   C7   C6   117.10  3.000
 4KP  C9   C8   C7   120.57  3.000
 4KP  C9   C8   S1   116.92  3.000
 4KP  C7   C8   S1   122.47  3.000
 4KP  H5   C9   C10  121.80  3.000
 4KP  H5   C9   C8   120.76  3.000
 4KP  C10  C9   C8   117.44  3.000
 4KP  O2   C10  C11  109.48  3.000
 4KP  O2   C10  C9   128.90  3.000
 4KP  C11  C10  C9   121.61  3.000
 4KP  O1   C11  C10  109.52  3.000
 4KP  C10  C11  C6   122.16  3.000
 4KP  O1   C11  C6   128.31  3.000
 4KP  C12  O1   C11  106.49  3.000
 4KP  C12  O2   C10  106.42  3.000
 4KP  H34  C12  H6   110.84  3.000
 4KP  H34  C12  O2   109.83  3.000
 4KP  H6   C12  O2   109.88  3.000
 4KP  H34  C12  O1   109.76  3.000
 4KP  H6   C12  O1   109.71  3.000
 4KP  O2   C12  O1   106.73  3.000
 4KP  H8   C13  H7   106.72  3.000
 4KP  H8   C13  C14  111.07  3.000
 4KP  H7   C13  C14  110.68  3.000
 4KP  H8   C13  N5   108.64  3.000
 4KP  H7   C13  N5   106.80  3.000
 4KP  C14  C13  N5   112.65  3.000
 4KP  H10  C14  H9   106.61  3.000
 4KP  H10  C14  C15  109.66  3.000
 4KP  H9   C14  C15  109.63  3.000
 4KP  H10  C14  C13  109.23  3.000
 4KP  H9   C14  C13  109.71  3.000
 4KP  C15  C14  C13  111.86  3.000
 4KP  H12  C15  H11  106.28  3.000
 4KP  H12  C15  C18  109.37  3.000
 4KP  H11  C15  C18  109.70  3.000
 4KP  H12  C15  C14  109.95  3.000
 4KP  H11  C15  C14  109.18  3.000
 4KP  C18  C15  C14  112.19  3.000
 4KP  H14  C16  H13  106.11  3.000
 4KP  H14  C16  C18  109.06  3.000
 4KP  H13  C16  C18  109.96  3.000
 4KP  H14  C16  C17  110.41  3.000
 4KP  H13  C16  C17  109.45  3.000
 4KP  C18  C16  C17  111.70  3.000
 4KP  H16  C17  H15  107.23  3.000
 4KP  H16  C17  P1   110.60  3.000
 4KP  H15  C17  P1   105.18  3.000
 4KP  H16  C17  C16  110.95  3.000
 4KP  H15  C17  C16  109.76  3.000
 4KP  P1   C17  C16  112.80  3.000
 4KP  H18  C18  H17  106.22  3.000
 4KP  H18  C18  C16  108.98  3.000
 4KP  H17  C18  C16  109.47  3.000
 4KP  H18  C18  C15  109.58  3.000
 4KP  H17  C18  C15  109.18  3.000
 4KP  C16  C18  C15  113.17  3.000
 4KP  H19  C19  C24  120.08  3.000
 4KP  H19  C19  C20  120.11  3.000
 4KP  C24  C19  C20  119.81  3.000
 4KP  H20  C20  C21  119.91  3.000
 4KP  H20  C20  C19  120.22  3.000
 4KP  C21  C20  C19  119.87  3.000
 4KP  H21  C21  C22  119.72  3.000
 4KP  H21  C21  C20  119.60  3.000
 4KP  C22  C21  C20  120.68  3.000
 4KP  P1   C22  C23  121.62  3.000
 4KP  C23  C22  C21  119.08  3.000
 4KP  P1   C22  C21  119.18  3.000
 4KP  H22  C23  C24  119.33  3.000
 4KP  H22  C23  C22  120.30  3.000
 4KP  C24  C23  C22  120.37  3.000
 4KP  H23  C24  C23  119.80  3.000
 4KP  H23  C24  C19  120.07  3.000
 4KP  C23  C24  C19  120.13  3.000
 4KP  H24  C25  C30  120.35  3.000
 4KP  H24  C25  C26  120.39  3.000
 4KP  C30  C25  C26  119.26  3.000
 4KP  H25  C26  C27  120.03  3.000
 4KP  H25  C26  C25  120.04  3.000
 4KP  C27  C26  C25  119.93  3.000
 4KP  H26  C27  C28  119.59  3.000
 4KP  H26  C27  C26  118.51  3.000
 4KP  C28  C27  C26  121.89  3.000
 4KP  P1   C28  C29  126.01  3.000
 4KP  C29  C28  C27  117.20  3.000
 4KP  P1   C28  C27  116.71  3.000
 4KP  H27  C29  C30  117.68  3.000
 4KP  H27  C29  C28  120.80  3.000
 4KP  C30  C29  C28  121.51  3.000
 4KP  H28  C30  C29  119.71  3.000
 4KP  H28  C30  C25  120.08  3.000
 4KP  C29  C30  C25  120.20  3.000
 4KP  H35  P1   C34   85.44  3.000
 4KP  H35  P1   C28  173.68  3.000
 4KP  C34  P1   C28   90.57  3.000
 4KP  H35  P1   C22   87.16  3.000
 4KP  C28  P1   C22   91.36  3.000
 4KP  C34  P1   C22  127.07  3.000
 4KP  H35  P1   C17   89.21  3.000
 4KP  C28  P1   C17   97.04  3.000
 4KP  C22  P1   C17  111.90  3.000
 4KP  C34  P1   C17  120.30  3.000
 4KP  H29  C31  C36  120.14  3.000
 4KP  H29  C31  C32  120.21  3.000
 4KP  C36  C31  C32  119.65  3.000
 4KP  H30  C32  C33  119.88  3.000
 4KP  H30  C32  C31  120.28  3.000
 4KP  C33  C32  C31  119.83  3.000
 4KP  H31  C33  C34  119.56  3.000
 4KP  H31  C33  C32  119.33  3.000
 4KP  C34  C33  C32  121.10  3.000
 4KP  C35  C34  C33  118.47  3.000
 4KP  C33  C34  P1   117.48  3.000
 4KP  C35  C34  P1   124.00  3.000
 4KP  H32  C35  C36  118.89  3.000
 4KP  H32  C35  C34  120.50  3.000
 4KP  C36  C35  C34  120.61  3.000
 4KP  H33  C36  C35  119.62  3.000
 4KP  H33  C36  C31  120.11  3.000
 4KP  C35  C36  C31  120.27  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
 4KP  CONST_01  C3   N4   C4   C1   180.00   0.0  0
 4KP  CONST_02  N5   C5   C4   C1   180.00   0.0  0
 4KP  CONST_03  N3   C5   C4   C1     0.00   0.0  0
 4KP  CONST_04  N3   C2   N2   C1     0.00   0.0  0
 4KP  CONST_05  C4   C1   N2   C2     0.00   0.0  0
 4KP  CONST_06  N5   C5   N3   C2   180.00   0.0  0
 4KP  CONST_07  C4   C5   N3   C2     0.00   0.0  0
 4KP  CONST_08  N4   C4   C1   N2   180.00   0.0  0
 4KP  CONST_09  C5   C4   C1   N2     0.00   0.0  0
 4KP  CONST_10  C5   N3   C2   N2     0.00   0.0  0
 4KP  CONST_11  C3   N5   C5   N3   180.00   0.0  0
 4KP  CONST_12  N4   C4   C5   N3   180.00   0.0  0
 4KP  CONST_13  C5   C4   N4   C3     0.00   0.0  0
 4KP  CONST_14  C4   C5   N5   C3     0.00   0.0  0
 4KP  CONST_15  N5   C3   N4   C4     0.00   0.0  0
 4KP  CONST_16  N4   C3   N5   C5     0.00   0.0  0
 4KP  CONST_17  N5   C5   C4   N4     0.00   0.0  0
 4KP  CONST_18  C9   C10  C11  C6     0.00   0.0  0
 4KP  CONST_19  C9   C8   C7   C6     0.00   0.0  0
 4KP  CONST_20  C10  C11  C6   C7     0.00   0.0  0
 4KP  CONST_21  C10  C9   C8   C7     0.00   0.0  0
 4KP  CONST_22  C11  C6   C7   C8     0.00   0.0  0
 4KP  CONST_23  C11  C10  C9   C8     0.00   0.0  0
 4KP  CONST_24  C22  C21  C20  C19    0.00   0.0  0
 4KP  CONST_25  C22  C23  C24  C19    0.00   0.0  0
 4KP  CONST_26  C23  C22  C21  C20    0.00   0.0  0
 4KP  CONST_27  C23  C24  C19  C20    0.00   0.0  0
 4KP  CONST_28  C24  C23  C22  C21    0.00   0.0  0
 4KP  CONST_29  C24  C19  C20  C21    0.00   0.0  0
 4KP  CONST_30  C28  C27  C26  C25    0.00   0.0  0
 4KP  CONST_31  C28  C29  C30  C25    0.00   0.0  0
 4KP  CONST_32  C29  C28  C27  C26    0.00   0.0  0
 4KP  CONST_33  C29  C30  C25  C26    0.00   0.0  0
 4KP  CONST_34  C30  C29  C28  C27    0.00   0.0  0
 4KP  CONST_35  C30  C25  C26  C27    0.00   0.0  0
 4KP  CONST_36  C34  C35  C36  C31    0.00   0.0  0
 4KP  CONST_37  C34  C33  C32  C31    0.00   0.0  0
 4KP  CONST_38  C35  C36  C31  C32    0.00   0.0  0
 4KP  CONST_39  C35  C34  C33  C32    0.00   0.0  0
 4KP  CONST_40  C36  C31  C32  C33    0.00   0.0  0
 4KP  CONST_41  C36  C35  C34  C33    0.00   0.0  0
 4KP  CONST_42  N1   C1   N2   C2   180.00   0.0  0
 4KP  CONST_43  N4   C4   C1   N1     0.00   0.0  0
 4KP  CONST_44  C5   C4   C1   N1   180.00   0.0  0
 4KP  CONST_45  C13  N5   C5   N3     0.00   0.0  0
 4KP  CONST_46  S1   C3   N4   C4   180.00   0.0  0
 4KP  CONST_47  C13  N5   C5   C4   180.00   0.0  0
 4KP  CONST_48  S1   C3   N5   C5   180.00   0.0  0
 4KP  CONST_49  C13  N5   C3   N4   180.00   0.0  0
 4KP  CONST_50  C6   C7   C8   S1   180.00   0.0  0
 4KP  CONST_51  C10  C9   C8   S1   180.00   0.0  0
 4KP  CONST_52  I1   C7   C8   C9   180.00   0.0  0
 4KP  CONST_53  C11  C6   C7   I1   180.00   0.0  0
 4KP  CONST_54  P1   C22  C21  C20  180.00   0.0  0
 4KP  CONST_55  P1   C22  C23  C24  180.00   0.0  0
 4KP  CONST_56  P1   C28  C27  C26  180.00   0.0  0
 4KP  CONST_57  P1   C28  C29  C30  180.00   0.0  0
 4KP  CONST_58  C36  C35  C34  P1   180.00   0.0  0
 4KP  CONST_59  C32  C33  C34  P1   180.00   0.0  0
 4KP  CONST_60  H1   C2   N2   C1   180.00   0.0  0
 4KP  CONST_61  H5   C9   C8   C7   180.00   0.0  0
 4KP  CONST_62  H4   C6   C7   C8   180.00   0.0  0
 4KP  CONST_63  H21  C21  C20  C19  180.00   0.0  0
 4KP  CONST_64  H22  C23  C24  C19  180.00   0.0  0
 4KP  CONST_65  H23  C24  C19  C20  180.00   0.0  0
 4KP  CONST_66  H19  C19  C20  C21  180.00   0.0  0
 4KP  CONST_67  H20  C20  C21  C22  180.00   0.0  0
 4KP  CONST_68  H26  C27  C26  C25  180.00   0.0  0
 4KP  CONST_69  H27  C29  C30  C25  180.00   0.0  0
 4KP  CONST_70  H28  C30  C25  C26  180.00   0.0  0
 4KP  CONST_71  H24  C25  C26  C27  180.00   0.0  0
 4KP  CONST_72  H25  C26  C27  C28  180.00   0.0  0
 4KP  CONST_73  H32  C35  C36  C31  180.00   0.0  0
 4KP  CONST_74  H31  C33  C32  C31  180.00   0.0  0
 4KP  CONST_75  H33  C36  C31  C32  180.00   0.0  0
 4KP  CONST_76  H29  C31  C32  C33  180.00   0.0  0
 4KP  CONST_77  H30  C32  C33  C34  180.00   0.0  0
 4KP  CONST_78  H2   N1   C1   N2     0.00   0.0  0
 4KP  CONST_79  H3   N1   C1   N2   180.00   0.0  0
 4KP  Var_01    O1   C12  O2   C10   11.35  30.0  1
 4KP  Var_02    O2   C12  O1   C11  -11.28  30.0  1
 4KP  Var_03    C7   C8   S1   C3   -80.51  30.0  2
 4KP  Var_04    C34  P1   C22  C21   48.56  30.0  2
 4KP  Var_05    C35  C34  P1   C22  123.51  30.0  2
 4KP  Var_06    C27  C28  P1   C22  -57.76  30.0  2
 4KP  Var_07    C14  C13  N5   C3    81.61  30.0  2
 4KP  Var_08    C15  C14  C13  N5   173.75  30.0  3
 4KP  Var_09    C18  C15  C14  C13  171.71  30.0  1
 4KP  Var_10    C16  C18  C15  C14  174.01  30.0  1
 4KP  Var_11    C17  C16  C18  C15  177.46  30.0  3
 4KP  Var_12    P1   C17  C16  C18  179.91  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
 4KP  plan-1  C19  0.020
 4KP  plan-1  C20  0.020
 4KP  plan-1  C21  0.020
 4KP  plan-1  C22  0.020
 4KP  plan-1  C23  0.020
 4KP  plan-1  C24  0.020
 4KP  plan-1  P1   0.020
 4KP  plan-1  H20  0.020
 4KP  plan-1  H21  0.020
 4KP  plan-1  H22  0.020
 4KP  plan-1  H23  0.020
 4KP  plan-1  H19  0.020
 4KP  plan-2  C25  0.020
 4KP  plan-2  C26  0.020
 4KP  plan-2  C27  0.020
 4KP  plan-2  C28  0.020
 4KP  plan-2  C29  0.020
 4KP  plan-2  C30  0.020
 4KP  plan-2  P1   0.020
 4KP  plan-2  H24  0.020
 4KP  plan-2  H25  0.020
 4KP  plan-2  H26  0.020
 4KP  plan-2  H27  0.020
 4KP  plan-2  H28  0.020
 4KP  plan-3  S1   0.020
 4KP  plan-3  C6   0.020
 4KP  plan-3  C7   0.020
 4KP  plan-3  C8   0.020
 4KP  plan-3  C9   0.020
 4KP  plan-3  C10  0.020
 4KP  plan-3  C11  0.020
 4KP  plan-3  O1   0.020
 4KP  plan-3  O2   0.020
 4KP  plan-3  H4   0.020
 4KP  plan-3  H5   0.020
 4KP  plan-3  I1   0.020
 4KP  plan-4  P1   0.020
 4KP  plan-4  C31  0.020
 4KP  plan-4  C32  0.020
 4KP  plan-4  C33  0.020
 4KP  plan-4  C34  0.020
 4KP  plan-4  C35  0.020
 4KP  plan-4  C36  0.020
 4KP  plan-4  H29  0.020
 4KP  plan-4  H30  0.020
 4KP  plan-4  H31  0.020
 4KP  plan-4  H32  0.020
 4KP  plan-4  H33  0.020
 4KP  plan-5  C1   0.020
 4KP  plan-5  C2   0.020
 4KP  plan-5  N1   0.020
 4KP  plan-5  N2   0.020
 4KP  plan-5  N3   0.020
 4KP  plan-5  C3   0.020
 4KP  plan-5  C4   0.020
 4KP  plan-5  C5   0.020
 4KP  plan-5  N4   0.020
 4KP  plan-5  N5   0.020
 4KP  plan-5  S1   0.020
 4KP  plan-5  C13  0.020
 4KP  plan-5  H1   0.020
 4KP  plan-6  C1   0.020
 4KP  plan-6  N1   0.020
 4KP  plan-6  H2   0.020
 4KP  plan-6  H3   0.020

