# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 18:10:19 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6
#
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
 4K4  4K4  2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one  ligand  80  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4K4
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
 4K4  C4   C  CR6   0   0.480   -5.2372   0.3607  -0.6114
 4K4  C5   C  CR6   0   0.155   -5.2406   1.4403   0.2849
 4K4  C6   C  CR16  0  -0.025   -4.0824   1.6008   1.0188
 4K4  N1   N  N     0  -0.471   -3.0044   0.8413   0.8650
 4K4  N3   N  N     0  -0.483   -4.1638  -0.3744  -0.7944
 4K4  CAU  C  CH2   0  -0.301    7.5802   1.8677  -1.2305
 4K4  CAS  C  CH2   0  -0.324    8.7099   1.8120  -2.2520
 4K4  NBL  N  NT    0  -0.399   10.0320   1.6801  -1.6715
 4K4  CAB  C  CH3   0  -0.529   10.5262   2.8997  -1.0639
 4K4  CAT  C  CH2   0  -0.324   10.0239   0.5444  -0.7694
 4K4  CAV  C  CH2   0  -0.302    8.9100   0.5811   0.2699
 4K4  NBN  N  NT    0  -0.429    7.5979   0.7007  -0.3559
 4K4  CBK  C  CH1   0  -0.015    6.5246   0.7372   0.6371
 4K4  CAP  C  CH2   0  -0.457    5.1451   0.8721  -0.0111
 4K4  CAR  C  CH2   0  -0.323    4.0227   0.8549   1.0214
 4K4  CAO  C  CH2   0  -0.465    6.5213  -0.5152   1.5188
 4K4  CAQ  C  CH2   0  -0.320    5.3629  -0.4933   2.5060
 4K4  NBM  N  NT    0  -0.444    4.0833  -0.3457   1.8377
 4K4  OAE  O  O     0  -0.491    3.5785  -2.5429   2.0505
 4K4  CBB  C  CR6   0  -0.070    1.9044  -1.1745   1.1289
 4K4  CAN  C  CR16  0  -0.411    1.4122  -2.0667   0.1748
 4K4  CBE  C  CR6   0   0.337    0.1244  -1.9362  -0.3075
 4K4  OAZ  O  O2    0  -0.486   -0.4197  -2.7314  -1.2499
 4K4  CAA  C  CH3   0  -0.435    0.3583  -3.7782  -1.7978
 4K4  CAI  C  CR16  0  -0.277    1.0730  -0.1802   1.6155
 4K4  CAJ  C  CR16  0  -0.304   -0.2342  -0.0597   1.1604
 4K4  CBC  C  CR6   0   0.278   -0.7309  -0.9245   0.1914
 4K4  C2   C  CR6   0   0.613   -3.0784  -0.0968  -0.0670
 4K4  NBP  N  NT    0  -0.568   -6.3832   0.0438  -1.3255
 4K4  CAD  C  CH3   0  -0.562   -6.1950  -0.7137  -2.5517
 4K4  CBH  C  CR6   0   0.299   -7.5159  -0.2494  -0.5342
 4K4  CAL  C  CR16  0  -0.298   -8.1447  -1.4902  -0.6546
 4K4  CAH  C  CR16  0  -0.249   -9.2294  -1.8166   0.1410
 4K4  CAG  C  CR16  0  -0.254   -9.7095  -0.9130   1.0785
 4K4  CAK  C  CR16  0  -0.287   -9.1138   0.3299   1.1785
 4K4  CBG  C  CR6   0  -0.104   -8.0216   0.6793   0.3836
 4K4  CBF  C  C     0   0.552   -7.5820   2.1005   0.4638
 4K4  OAF  O  O     0  -0.469   -8.4076   2.9783   0.6603
 4K4  NBO  N  NT    0  -0.561   -6.2677   2.3987   0.3182
 4K4  CAC  C  CH3   0  -0.549   -5.8824   3.8046   0.3575
 4K4  H1   H  HCR6  0   0.291   -4.0049   2.3985   1.7499
 4K4  H2   H  HCH2  0   0.191    7.6339   2.8058  -0.6498
 4K4  H3   H  HCH2  0   0.242    6.6449   1.9013  -1.7884
 4K4  H4   H  HCH2  0   0.227    8.5398   0.9531  -2.9103
 4K4  H5   H  HCH2  0   0.236    8.6730   2.7058  -2.8789
 4K4  H7   H  HCH3  0   0.199    9.9476   3.2675  -0.2061
 4K4  H8   H  HCH3  0   0.231   11.5512   2.7464  -0.7214
 4K4  H9   H  HCH3  0   0.231   10.5462   3.6966  -1.8091
 4K4  H10  H  HCH2  0   0.228    9.9122  -0.3668  -1.3673
 4K4  H11  H  HCH2  0   0.236   10.9879   0.4759  -0.2600
 4K4  H12  H  HCH2  0   0.243    8.9682  -0.3464   0.8388
 4K4  H13  H  HCH2  0   0.191    9.0846   1.3996   0.9904
 4K4  H15  H  HCH1  0   0.182    6.6615   1.6111   1.3050
 4K4  H16  H  HCH2  0   0.252    5.0535   1.8075  -0.5642
 4K4  H17  H  HCH2  0   0.228    4.9981   0.0575  -0.7279
 4K4  H18  H  HCH2  0   0.243    4.1049   1.7284   1.6752
 4K4  H19  H  HCH2  0   0.276    3.0636   0.9219   0.5160
 4K4  H20  H  HCH2  0   0.230    6.4598  -1.4072   0.8874
 4K4  H21  H  HCH2  0   0.249    7.4395  -0.5926   2.1018
 4K4  H22  H  HCH2  0   0.265    5.3572  -1.3954   3.1116
 4K4  H23  H  HCH2  0   0.245    5.4807   0.3554   3.1876
 4K4  H24  H  HCR6  0   0.285    2.0562  -2.8538  -0.1938
 4K4  H25  H  HCH3  0   0.233    1.2521  -3.3983  -2.2991
 4K4  H26  H  HCH3  0   0.234    0.6576  -4.5011  -1.0350
 4K4  H27  H  HCH3  0   0.265   -0.2711  -4.2772  -2.5295
 4K4  H28  H  HCR6  0   0.264    1.4256   0.5082   2.3729
 4K4  H29  H  HCR6  0   0.290   -0.8708   0.7080   1.5681
 4K4  H30  H  HNH1  0   0.412   -2.1988  -1.5826  -1.0542
 4K4  H31  H  HCH3  0   0.268   -5.4247  -0.2310  -3.1480
 4K4  H32  H  HCH3  0   0.240   -5.8993  -1.7524  -2.3925
 4K4  H33  H  HCH3  0   0.261   -7.1236  -0.6924  -3.1184
 4K4  H34  H  HCR6  0   0.279   -7.7794  -2.2200  -1.3629
 4K4  H35  H  HCR6  0   0.269   -9.6899  -2.7898   0.0332
 4K4  H36  H  HCR6  0   0.262  -10.5497  -1.1669   1.7102
 4K4  H37  H  HCR6  0   0.265   -9.5078   1.0537   1.8791
 4K4  H38  H  HCH3  0   0.266   -6.5870   4.4022  -0.2147
 4K4  H39  H  HCH3  0   0.252   -5.8484   4.1899   1.3773
 4K4  H40  H  HCH3  0   0.259   -4.8983   3.9127  -0.0907
 4K4  NAY  N  NH1   0  -0.764   -2.0085  -0.8913  -0.3443
 4K4  CBA  C  C     0   0.515    3.2662  -1.4128   1.6929

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
 4K4  CAO  CAQ  single    1.522  0.020  1.522
 4K4  CAO  CBK  single    1.532  0.020  1.532
 4K4  CAQ  NBM  single    1.451  0.020  1.451
 4K4  CAT  CAV  single    1.524  0.020  1.524
 4K4  CAT  NBL  single    1.450  0.020  1.450
 4K4  CAV  NBN  single    1.459  0.020  1.459
 4K4  OAE  CBA  double    1.226  0.020  1.226
 4K4  CAB  NBL  single    1.449  0.020  1.449
 4K4  NBL  CAS  single    1.450  0.020  1.450
 4K4  NBN  CBK  single    1.463  0.020  1.463
 4K4  NBN  CAU  single    1.458  0.020  1.458
 4K4  CBK  CAP  single    1.530  0.020  1.530
 4K4  NBM  CBA  single    1.352  0.020  1.352
 4K4  NBM  CAR  single    1.453  0.020  1.453
 4K4  CBA  CBB  single    1.493  0.020  1.493
 4K4  CAP  CAR  single    1.525  0.020  1.525
 4K4  CAS  CAU  single    1.524  0.020  1.524
 4K4  CBB  CAN  aromatic  1.396  0.020  1.396
 4K4  CBB  CAI  aromatic  1.384  0.020  1.384
 4K4  CAN  CBE  aromatic  1.381  0.020  1.381
 4K4  CAI  CAJ  aromatic  1.389  0.020  1.389
 4K4  CAA  OAZ  single    1.415  0.020  1.415
 4K4  CBE  OAZ  single    1.348  0.020  1.348
 4K4  CBE  CBC  aromatic  1.416  0.020  1.416
 4K4  CAJ  CBC  aromatic  1.390  0.020  1.390
 4K4  CBC  NAY  single    1.386  0.020  1.386
 4K4  NAY  C2   single    1.361  0.020  1.361
 4K4  C2   N3   aromatic  1.336  0.020  1.336
 4K4  C2   N1   aromatic  1.324  0.020  1.324
 4K4  N3   C4   aromatic  1.314  0.020  1.314
 4K4  CAL  CAH  aromatic  1.384  0.020  1.384
 4K4  CAL  CBH  aromatic  1.396  0.020  1.396
 4K4  N1   C6   aromatic  1.328  0.020  1.328
 4K4  CAD  NBP  single    1.454  0.020  1.454
 4K4  CAH  CAG  aromatic  1.388  0.020  1.388
 4K4  C4   NBP  single    1.387  0.020  1.387
 4K4  C4   C5   aromatic  1.403  0.020  1.403
 4K4  NBP  CBH  single    1.412  0.020  1.412
 4K4  CBH  CBG  aromatic  1.400  0.020  1.400
 4K4  C6   C5   aromatic  1.380  0.020  1.380
 4K4  CAG  CAK  aromatic  1.382  0.020  1.382
 4K4  C5   NBO  single    1.405  0.020  1.405
 4K4  CBG  CAK  aromatic  1.395  0.020  1.395
 4K4  CBG  CBF  single    1.490  0.020  1.490
 4K4  NBO  CBF  single    1.356  0.020  1.356
 4K4  NBO  CAC  single    1.458  0.020  1.458
 4K4  CBF  OAF  double    1.221  0.020  1.221
 4K4  C6   H1   single    0.930  0.020  1.080
 4K4  CAU  H2   single    0.970  0.020  1.090
 4K4  CAU  H3   single    0.970  0.020  1.090
 4K4  CAS  H4   single    0.970  0.020  1.090
 4K4  CAS  H5   single    0.970  0.020  1.090
 4K4  CAB  H7   single    0.970  0.020  1.090
 4K4  CAB  H8   single    0.970  0.020  1.090
 4K4  CAB  H9   single    0.970  0.020  1.090
 4K4  CAT  H10  single    0.970  0.020  1.090
 4K4  CAT  H11  single    0.970  0.020  1.090
 4K4  CAV  H12  single    0.970  0.020  1.090
 4K4  CAV  H13  single    0.970  0.020  1.090
 4K4  CBK  H15  single    0.970  0.020  1.090
 4K4  CAP  H16  single    0.970  0.020  1.090
 4K4  CAP  H17  single    0.970  0.020  1.090
 4K4  CAR  H18  single    0.970  0.020  1.090
 4K4  CAR  H19  single    0.970  0.020  1.090
 4K4  CAO  H20  single    0.970  0.020  1.090
 4K4  CAO  H21  single    0.970  0.020  1.090
 4K4  CAQ  H22  single    0.970  0.020  1.090
 4K4  CAQ  H23  single    0.970  0.020  1.090
 4K4  CAN  H24  single    0.930  0.020  1.080
 4K4  CAA  H25  single    0.970  0.020  1.090
 4K4  CAA  H26  single    0.970  0.020  1.090
 4K4  CAA  H27  single    0.970  0.020  1.090
 4K4  CAI  H28  single    0.930  0.020  1.080
 4K4  CAJ  H29  single    0.930  0.020  1.080
 4K4  NAY  H30  single    0.860  0.020  1.020
 4K4  CAD  H31  single    0.970  0.020  1.090
 4K4  CAD  H32  single    0.970  0.020  1.090
 4K4  CAD  H33  single    0.970  0.020  1.090
 4K4  CAL  H34  single    0.930  0.020  1.080
 4K4  CAH  H35  single    0.930  0.020  1.080
 4K4  CAG  H36  single    0.930  0.020  1.080
 4K4  CAK  H37  single    0.930  0.020  1.080
 4K4  CAC  H38  single    0.970  0.020  1.090
 4K4  CAC  H39  single    0.970  0.020  1.090
 4K4  CAC  H40  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
 4K4  NBP  C4   N3   118.39  3.000
 4K4  NBP  C4   C5   120.17  3.000
 4K4  N3   C4   C5   121.43  3.000
 4K4  NBO  C5   C6   121.42  3.000
 4K4  NBO  C5   C4   122.80  3.000
 4K4  C6   C5   C4   115.28  3.000
 4K4  H1   C6   N1   116.14  3.000
 4K4  H1   C6   C5   120.25  3.000
 4K4  N1   C6   C5   123.58  3.000
 4K4  C2   N1   C6   116.19  3.000
 4K4  C2   N3   C4   118.14  3.000
 4K4  H3   CAU  H2   106.55  3.000
 4K4  H3   CAU  NBN  110.01  3.000
 4K4  H2   CAU  NBN  111.33  3.000
 4K4  H3   CAU  CAS  107.11  3.000
 4K4  H2   CAU  CAS  110.32  3.000
 4K4  NBN  CAU  CAS  111.33  3.000
 4K4  H5   CAS  H4   106.94  3.000
 4K4  H5   CAS  NBL  109.57  3.000
 4K4  H4   CAS  NBL  108.11  3.000
 4K4  H5   CAS  CAU  109.26  3.000
 4K4  H4   CAS  CAU  108.44  3.000
 4K4  NBL  CAS  CAU  114.26  3.000
 4K4  CAT  NBL  CAB  113.58  3.000
 4K4  CAB  NBL  CAS  113.72  3.000
 4K4  CAT  NBL  CAS  108.37  3.000
 4K4  H9   CAB  H8   107.44  3.000
 4K4  H9   CAB  H7   107.36  3.000
 4K4  H8   CAB  H7   107.26  3.000
 4K4  H9   CAB  NBL  109.54  3.000
 4K4  H8   CAB  NBL  109.49  3.000
 4K4  H7   CAB  NBL  115.44  3.000
 4K4  H11  CAT  H10  107.00  3.000
 4K4  H11  CAT  CAV  109.17  3.000
 4K4  H10  CAT  CAV  108.52  3.000
 4K4  H11  CAT  NBL  109.53  3.000
 4K4  H10  CAT  NBL  108.21  3.000
 4K4  CAV  CAT  NBL  114.16  3.000
 4K4  H13  CAV  H12  106.37  3.000
 4K4  H13  CAV  NBN  111.18  3.000
 4K4  H12  CAV  NBN  109.99  3.000
 4K4  H13  CAV  CAT  110.32  3.000
 4K4  H12  CAV  CAT  107.25  3.000
 4K4  NBN  CAV  CAT  111.53  3.000
 4K4  CBK  NBN  CAV  111.77  3.000
 4K4  CBK  NBN  CAU  112.23  3.000
 4K4  CAV  NBN  CAU  109.50  3.000
 4K4  H15  CBK  CAO  107.34  3.000
 4K4  H15  CBK  CAP  107.28  3.000
 4K4  CAO  CBK  CAP  108.30  3.000
 4K4  H15  CBK  NBN  109.76  3.000
 4K4  CAP  CBK  NBN  112.10  3.000
 4K4  CAO  CBK  NBN  111.84  3.000
 4K4  H17  CAP  H16  107.15  3.000
 4K4  H17  CAP  CAR  109.63  3.000
 4K4  H16  CAP  CAR  106.93  3.000
 4K4  H17  CAP  CBK  109.44  3.000
 4K4  H16  CAP  CBK  111.48  3.000
 4K4  CAR  CAP  CBK  112.07  3.000
 4K4  H19  CAR  H18  107.16  3.000
 4K4  H19  CAR  NBM  110.44  3.000
 4K4  H18  CAR  NBM  108.71  3.000
 4K4  H19  CAR  CAP  109.52  3.000
 4K4  H18  CAR  CAP  109.89  3.000
 4K4  NBM  CAR  CAP  111.03  3.000
 4K4  H21  CAO  H20  107.33  3.000
 4K4  H21  CAO  CAQ  107.17  3.000
 4K4  H20  CAO  CAQ  110.07  3.000
 4K4  H21  CAO  CBK  111.35  3.000
 4K4  H20  CAO  CBK  109.53  3.000
 4K4  CAQ  CAO  CBK  111.30  3.000
 4K4  H23  CAQ  H22  107.28  3.000
 4K4  H23  CAQ  NBM  107.62  3.000
 4K4  H22  CAQ  NBM  109.66  3.000
 4K4  H23  CAQ  CAO  109.46  3.000
 4K4  H22  CAQ  CAO  110.70  3.000
 4K4  NBM  CAQ  CAO  111.96  3.000
 4K4  CBA  NBM  CAQ  120.14  3.000
 4K4  CBA  NBM  CAR  124.52  3.000
 4K4  CAQ  NBM  CAR  112.30  3.000
 4K4  CAI  CBB  CAN  119.18  3.000
 4K4  CAI  CBB  CBA  121.97  3.000
 4K4  CAN  CBB  CBA  118.54  3.000
 4K4  H24  CAN  CBE  120.31  3.000
 4K4  H24  CAN  CBB  119.22  3.000
 4K4  CBE  CAN  CBB  120.46  3.000
 4K4  CBC  CBE  OAZ  115.10  3.000
 4K4  CBC  CBE  CAN  120.51  3.000
 4K4  OAZ  CBE  CAN  124.38  3.000
 4K4  CAA  OAZ  CBE  119.04  3.000
 4K4  H27  CAA  H26  108.96  3.000
 4K4  H27  CAA  H25  108.93  3.000
 4K4  H26  CAA  H25  109.03  3.000
 4K4  H27  CAA  OAZ  106.39  3.000
 4K4  H26  CAA  OAZ  111.71  3.000
 4K4  H25  CAA  OAZ  111.73  3.000
 4K4  H28  CAI  CAJ  118.72  3.000
 4K4  H28  CAI  CBB  120.47  3.000
 4K4  CAJ  CAI  CBB  120.81  3.000
 4K4  H29  CAJ  CBC  119.72  3.000
 4K4  H29  CAJ  CAI  119.59  3.000
 4K4  CBC  CAJ  CAI  120.69  3.000
 4K4  NAY  CBC  CAJ  125.72  3.000
 4K4  NAY  CBC  CBE  115.97  3.000
 4K4  CAJ  CBC  CBE  118.31  3.000
 4K4  NAY  C2   N3   113.98  3.000
 4K4  N3   C2   N1   125.16  3.000
 4K4  NAY  C2   N1   120.86  3.000
 4K4  CBH  NBP  CAD  117.92  3.000
 4K4  CBH  NBP  C4   114.93  3.000
 4K4  CAD  NBP  C4   116.51  3.000
 4K4  H33  CAD  H32  109.02  3.000
 4K4  H33  CAD  H31  108.08  3.000
 4K4  H32  CAD  H31  108.09  3.000
 4K4  H33  CAD  NBP  108.58  3.000
 4K4  H32  CAD  NBP  114.07  3.000
 4K4  H31  CAD  NBP  108.85  3.000
 4K4  CBG  CBH  CAL  118.90  3.000
 4K4  CBG  CBH  NBP  121.27  3.000
 4K4  CAL  CBH  NBP  119.82  3.000
 4K4  H34  CAL  CAH  118.84  3.000
 4K4  H34  CAL  CBH  120.30  3.000
 4K4  CAH  CAL  CBH  120.85  3.000
 4K4  H35  CAH  CAG  120.38  3.000
 4K4  H35  CAH  CAL  119.23  3.000
 4K4  CAG  CAH  CAL  120.39  3.000
 4K4  H36  CAG  CAK  120.25  3.000
 4K4  H36  CAG  CAH  120.70  3.000
 4K4  CAK  CAG  CAH  119.04  3.000
 4K4  H37  CAK  CBG  119.11  3.000
 4K4  H37  CAK  CAG  119.46  3.000
 4K4  CBG  CAK  CAG  121.43  3.000
 4K4  CBF  CBG  CAK  116.06  3.000
 4K4  CBF  CBG  CBH  124.15  3.000
 4K4  CAK  CBG  CBH  119.34  3.000
 4K4  NBO  CBF  OAF  120.98  3.000
 4K4  OAF  CBF  CBG  119.66  3.000
 4K4  NBO  CBF  CBG  119.35  3.000
 4K4  CAC  NBO  CBF  117.73  3.000
 4K4  CAC  NBO  C5   117.71  3.000
 4K4  CBF  NBO  C5   124.14  3.000
 4K4  H40  CAC  H39  108.80  3.000
 4K4  H40  CAC  H38  108.37  3.000
 4K4  H39  CAC  H38  108.56  3.000
 4K4  H40  CAC  NBO  108.91  3.000
 4K4  H39  CAC  NBO  111.97  3.000
 4K4  H38  CAC  NBO  110.16  3.000
 4K4  H30  NAY  C2   113.26  3.000
 4K4  H30  NAY  CBC  115.43  3.000
 4K4  C2   NAY  CBC  131.29  3.000
 4K4  CBB  CBA  OAE  119.32  3.000
 4K4  CBB  CBA  NBM  117.77  3.000
 4K4  OAE  CBA  NBM  122.85  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
 4K4  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 4K4  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 4K4  CONST_03  C2   N3   C4   C5      0.00   0.0  0
 4K4  CONST_04  C2   N1   C6   C5      0.00   0.0  0
 4K4  CONST_05  N3   C2   N1   C6      0.00   0.0  0
 4K4  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 4K4  CONST_07  CBC  CBE  CAN  CBB     0.00   0.0  0
 4K4  CONST_08  CBC  CAJ  CAI  CBB     0.00   0.0  0
 4K4  CONST_09  CAJ  CAI  CBB  CAN     0.00   0.0  0
 4K4  CONST_10  CAJ  CBC  CBE  CAN     0.00   0.0  0
 4K4  CONST_11  CAI  CBB  CAN  CBE     0.00   0.0  0
 4K4  CONST_12  CAI  CAJ  CBC  CBE     0.00   0.0  0
 4K4  CONST_13  CAG  CAH  CAL  CBH     0.00   0.0  0
 4K4  CONST_14  CAG  CAK  CBG  CBH     0.00   0.0  0
 4K4  CONST_15  CAK  CAG  CAH  CAL     0.00   0.0  0
 4K4  CONST_16  CAK  CBG  CBH  CAL     0.00   0.0  0
 4K4  CONST_17  CBG  CBH  CAL  CAH     0.00   0.0  0
 4K4  CONST_18  CBG  CAK  CAG  CAH     0.00   0.0  0
 4K4  CONST_19  CBG  CBF  NBO  C5      0.00   0.0  0
 4K4  CONST_20  NAY  C2   N3   C4    180.00   0.0  0
 4K4  CONST_21  NAY  C2   N1   C6    180.00   0.0  0
 4K4  CONST_22  CBE  CAN  CBB  CBA   180.00   0.0  0
 4K4  CONST_23  CAJ  CAI  CBB  CBA   180.00   0.0  0
 4K4  CONST_24  OAZ  CBE  CAN  CBB   180.00   0.0  0
 4K4  CONST_25  NAY  CBC  CBE  CAN   180.00   0.0  0
 4K4  CONST_26  CAJ  CBC  CBE  OAZ   180.00   0.0  0
 4K4  CONST_27  NAY  CBC  CAJ  CAI   180.00   0.0  0
 4K4  CONST_28  OAF  CBF  NBO  C5    180.00   0.0  0
 4K4  CONST_30  CBB  CBA  NBM  CAQ   180.00   0.0  0
 4K4  CONST_31  CAC  NBO  CBF  CBG   180.00   0.0  0
 4K4  CONST_32  H1   C6   C5   C4    180.00   0.0  0
 4K4  CONST_33  H29  CAJ  CAI  CBB   180.00   0.0  0
 4K4  CONST_34  H28  CAI  CBB  CAN   180.00   0.0  0
 4K4  CONST_35  H24  CAN  CBB  CAI   180.00   0.0  0
 4K4  CONST_36  H34  CAL  CBH  NBP     0.00   0.0  0
 4K4  CONST_37  H35  CAH  CAL  CBH   180.00   0.0  0
 4K4  CONST_38  H37  CAK  CBG  CBH   180.00   0.0  0
 4K4  CONST_39  H36  CAG  CAH  CAL   180.00   0.0  0
 4K4  CONST_41  OAE  CBA  NBM  CAQ     0.00   0.0  0
 4K4  CONST_42  CAC  NBO  CBF  OAF     0.00   0.0  0
 4K4  Var_01    CAL  CBH  NBP  C4   -121.40  30.0  1
 4K4  Var_02    CBF  NBO  C5   C4     54.67  30.0  1
 4K4  Var_03    CBH  NBP  C4   C5    -58.30  30.0  1
 4K4  Var_04    CAT  CAV  NBN  CAU   -54.97  30.0  1
 4K4  Var_05    CAT  NBL  CAS  CAU    52.91  30.0  1
 4K4  Var_06    CAV  CAT  NBL  CAS   -52.70  30.0  1
 4K4  Var_07    CAV  NBN  CAU  CAS    55.00  30.0  1
 4K4  Var_08    NBN  CAV  CAT  NBL    55.87  30.0  1
 4K4  Var_09    NBN  CAU  CAS  NBL   -56.12  30.0  1
 4K4  Var_10    NBM  CAQ  CAO  CBK    56.09  30.0  1
 4K4  Var_11    NBM  CAR  CAP  CBK   -56.03  30.0  1
 4K4  Var_12    CAQ  NBM  CAR  CAP    56.84  30.0  1
 4K4  Var_13    CAO  CAQ  NBM  CAR   -57.38  30.0  1
 4K4  Var_14    NBO  CBF  CBG  CBH   -40.33  30.0  1
 4K4  Var_15    CBC  NAY  C2   N1     -0.38  30.0  2
 4K4  Var_16    CAN  CBB  CBA  NBM   136.98  30.0  2
 4K4  Var_17    C2   NAY  CBC  CBE   177.53  30.0  2
 4K4  Var_18    CBC  CBE  OAZ  CAA  -179.45  30.0  3
 4K4  Var_19    H31  CAD  NBP  C4    -49.62  30.0  3
 4K4  Var_20    H38  CAC  NBO  C5    144.46  30.0  3
 4K4  Var_21    H7   CAB  NBL  CAS    63.34  30.0  3
 4K4  Var_22    H25  CAA  OAZ  CBE   -60.97  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
 4K4  chir_01  CBK  CAO  NBN  CAP  negativ

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
 4K4  plan-1  C4   0.020
 4K4  plan-1  C5   0.020
 4K4  plan-1  C6   0.020
 4K4  plan-1  N1   0.020
 4K4  plan-1  N3   0.020
 4K4  plan-1  C2   0.020
 4K4  plan-1  NBP  0.020
 4K4  plan-1  NBO  0.020
 4K4  plan-1  H1   0.020
 4K4  plan-1  NAY  0.020
 4K4  plan-2  NBP  0.020
 4K4  plan-2  CBH  0.020
 4K4  plan-2  CAL  0.020
 4K4  plan-2  CAH  0.020
 4K4  plan-2  CAG  0.020
 4K4  plan-2  CAK  0.020
 4K4  plan-2  CBG  0.020
 4K4  plan-2  CBF  0.020
 4K4  plan-2  H34  0.020
 4K4  plan-2  H35  0.020
 4K4  plan-2  H36  0.020
 4K4  plan-2  H37  0.020
 4K4  plan-3  CBB  0.020
 4K4  plan-3  CAN  0.020
 4K4  plan-3  CBE  0.020
 4K4  plan-3  OAZ  0.020
 4K4  plan-3  CAI  0.020
 4K4  plan-3  CAJ  0.020
 4K4  plan-3  CBC  0.020
 4K4  plan-3  H24  0.020
 4K4  plan-3  H28  0.020
 4K4  plan-3  H29  0.020
 4K4  plan-3  NAY  0.020
 4K4  plan-3  CBA  0.020
 4K4  plan-4  CAR  0.020
 4K4  plan-4  CAQ  0.020
 4K4  plan-4  NBM  0.020
 4K4  plan-4  OAE  0.020
 4K4  plan-4  CBB  0.020
 4K4  plan-4  CBA  0.020
 4K4  plan-5  C5   0.020
 4K4  plan-5  CBG  0.020
 4K4  plan-5  CBF  0.020
 4K4  plan-5  OAF  0.020
 4K4  plan-5  NBO  0.020
 4K4  plan-5  CAC  0.020

