# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:44:06 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: ~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(CC)c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
#
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
 N66  N66  ~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide  ligand  81  42  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N66
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
 N66  CBK  C  CH2   0  -0.320   -8.6298  -1.5341  -0.9685
 N66  CBL  C  CH2   0  -0.324  -10.1004  -1.7715  -0.6405
 N66  NBM  N  NT    0  -0.399  -10.9684  -0.6548  -0.9584
 N66  CBP  C  CH3   0  -0.530  -11.2060  -0.4846  -2.3780
 N66  CBN  C  CH2   0  -0.325  -10.4575   0.5359  -0.3062
 N66  CBO  C  CH2   0  -0.313   -8.9964   0.8317  -0.6216
 N66  NBJ  N  NT    0  -0.515   -8.1576  -0.3247  -0.3174
 N66  CAV  C  CR6   0   0.392   -6.7798  -0.1174  -0.2687
 N66  CAW  C  CR16  0  -0.493   -6.2644   0.9750   0.4485
 N66  CAX  C  CR6   0   0.367   -4.8996   1.1918   0.5489
 N66  OBH  O  O2    0  -0.471   -4.3490   2.2169   1.2276
 N66  CBI  C  CH3   0  -0.438   -5.1989   3.1723   1.8298
 N66  CAU  C  CR16  0  -0.393   -5.8689  -0.9768  -0.8861
 N66  CAT  C  CR16  0  -0.263   -4.5024  -0.7479  -0.7910
 N66  CAS  C  CR6   0   0.223   -3.9906   0.3216  -0.0782
 N66  NAR  N  NH1   0  -0.745   -2.6200   0.6064   0.0026
 N66  C2   C  CR6   0   0.589   -1.6094  -0.2664   0.2231
 N66  N3   N  N     0  -0.500   -0.3818   0.2679   0.1928
 N66  C4   C  CR66  0   0.555    0.6171  -0.5558   0.4055
 N66  N1   N  N     0  -0.461   -1.8831  -1.5495   0.4412
 N66  C6   C  CR16  0  -0.059   -0.8442  -2.3457   0.6596
 N66  C5   C  CR66  0  -0.078    0.4691  -1.9185   0.6636
 N66  CAG  C  C     0  -0.497    1.6684  -2.7664   0.9519
 N66  CAH  C  C     0  -0.513    2.8674  -2.2988   0.1289
 N66  CAI  C  CR56  0   0.414    3.0230  -0.8188   0.2201
 N66  NAJ  N  N     0  -0.595    1.9065  -0.0339   0.3562
 N66  CAK  C  CR15  0  -0.029    2.2556   1.2984   0.3678
 N66  CAM  C  CR15  0  -0.407    3.6058   1.3684   0.2542
 N66  CAL  C  CR5   0  -0.200    4.1044   0.0280   0.1514
 N66  CAN  C  C     0   0.491    5.4922  -0.4030  -0.0651
 N66  OAO  O  O     0  -0.482    5.7811  -1.5245  -0.4620
 N66  NAP  N  NH1   0  -0.763    6.4352   0.5374   0.1827
 N66  CAQ  C  CR6   0   0.200    7.8134   0.3370  -0.0910
 N66  CAY  C  CR6   0   0.130    8.6833   0.0149   0.9534
 N66  CBD  C  CH2   0  -0.496    8.1987  -0.2009   2.3609
 N66  CBE  C  CH3   0  -0.662    7.8496  -1.6639   2.6306
 N66  CAZ  C  CR16  0  -0.352   10.0357  -0.1508   0.6614
 N66  CBA  C  CR16  0  -0.217   10.5064  -0.0119  -0.6333
 N66  CBB  C  CR16  0  -0.358    9.6274   0.3053  -1.6581
 N66  CBC  C  CR6   0   0.139    8.2722   0.4909  -1.4044
 N66  CBF  C  CH2   0  -0.506    7.3532   0.9053  -2.5215
 N66  CBG  C  CH3   0  -0.653    7.0852   2.4092  -2.5248
 N66  H1   H  HCH2  0   0.252   -8.0616  -2.3902  -0.6012
 N66  H2   H  HCH2  0   0.214   -8.4830  -1.4938  -2.0588
 N66  H3   H  HCH2  0   0.242  -10.4449  -2.6629  -1.1690
 N66  H4   H  HCH2  0   0.233  -10.1865  -1.9774   0.4314
 N66  H6   H  HCH3  0   0.233  -11.6077  -1.4106  -2.7922
 N66  H7   H  HCH3  0   0.233  -11.9534   0.2957  -2.5316
 N66  H8   H  HCH3  0   0.201  -10.3250  -0.2150  -2.9761
 N66  H9   H  HCH2  0   0.242  -11.0661   1.3981  -0.5879
 N66  H10  H  HCH2  0   0.234  -10.5619   0.4056   0.7761
 N66  H11  H  HCH2  0   0.218   -8.8814   1.1219  -1.6765
 N66  H12  H  HCH2  0   0.255   -8.6890   1.6897  -0.0273
 N66  H13  H  HCR6  0   0.284   -6.9444   1.6359   0.9669
 N66  H14  H  HCH3  0   0.262   -4.5509   3.9171   2.2850
 N66  H15  H  HCH3  0   0.230   -5.8431   3.6643   1.0966
 N66  H16  H  HCH3  0   0.230   -5.8252   2.7286   2.6078
 N66  H17  H  HCR6  0   0.264   -6.2010  -1.8230  -1.4691
 N66  H18  H  HCR6  0   0.260   -3.8269  -1.4191  -1.3022
 N66  H19  H  HNH1  0   0.399   -2.3397   1.5730  -0.0611
 N66  H20  H  HCR6  0   0.270   -1.0711  -3.3908   0.8473
 N66  H21  H  H     0   0.262    1.9139  -2.7053   2.0168
 N66  H22  H  H     0   0.268    1.4556  -3.8142   0.7379
 N66  H23  H  H     0   0.275    3.7782  -2.7888   0.4640
 N66  H24  H  H     0   0.266    2.7273  -2.5806  -0.9200
 N66  H25  H  HCR5  0   0.293    1.5104   2.0688   0.4611
 N66  H26  H  HCR5  0   0.256    4.1761   2.2843   0.2282
 N66  H27  H  HNH1  0   0.408    6.1575   1.4102   0.6034
 N66  H28  H  HCH2  0   0.243    8.9813   0.1128   3.0551
 N66  H29  H  HCH2  0   0.235    7.3303   0.4233   2.5738
 N66  H30  H  HCH3  0   0.225    8.7183  -2.3071   2.4845
 N66  H31  H  HCH3  0   0.231    7.5065  -1.7951   3.6573
 N66  H32  H  HCH3  0   0.232    7.0611  -2.0152   1.9657
 N66  H33  H  HCR6  0   0.247   10.7240  -0.3929   1.4629
 N66  H34  H  HCR6  0   0.252   11.5597  -0.1458  -0.8444
 N66  H35  H  HCR6  0   0.247    9.9979   0.4188  -2.6702
 N66  H36  H  HCH2  0   0.244    7.8080   0.6233  -3.4731
 N66  H37  H  HCH2  0   0.244    6.4079   0.3640  -2.4705
 N66  H38  H  HCH3  0   0.219    6.6174   2.7364  -1.5958
 N66  H39  H  HCH3  0   0.226    8.0119   2.9712  -2.6456
 N66  H40  H  HCH3  0   0.233    6.4184   2.6809  -3.3437

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
 N66  C6   N1   aromatic  1.327  0.020  1.327
 N66  C6   C5   aromatic  1.381  0.020  1.381
 N66  CAG  C5   single    1.497  0.020  1.497
 N66  CAG  CAH  single    1.528  0.020  1.528
 N66  N1   C2   aromatic  1.330  0.020  1.330
 N66  C5   C4   aromatic  1.395  0.020  1.395
 N66  CAH  CAI  single    1.491  0.020  1.491
 N66  C2   NAR  single    1.353  0.020  1.353
 N66  C2   N3   aromatic  1.339  0.020  1.339
 N66  C4   N3   aromatic  1.312  0.020  1.312
 N66  C4   NAJ  aromatic  1.392  0.020  1.392
 N66  OAO  CAN  double    1.224  0.020  1.224
 N66  CAI  NAJ  aromatic  1.372  0.020  1.372
 N66  CAI  CAL  aromatic  1.375  0.020  1.375
 N66  NAR  CAS  single    1.402  0.020  1.402
 N66  NAJ  CAK  aromatic  1.377  0.020  1.377
 N66  CAN  CAL  single    1.469  0.020  1.469
 N66  CAN  NAP  single    1.355  0.020  1.355
 N66  CAL  CAM  aromatic  1.434  0.020  1.434
 N66  OBH  CBI  single    1.413  0.020  1.413
 N66  OBH  CAX  single    1.347  0.020  1.347
 N66  CAS  CAX  aromatic  1.406  0.020  1.406
 N66  CAS  CAT  aromatic  1.383  0.020  1.383
 N66  CAK  CAM  aromatic  1.357  0.020  1.357
 N66  CBD  CAY  single    1.504  0.020  1.504
 N66  CBD  CBE  single    1.528  0.020  1.528
 N66  CAY  CAZ  aromatic  1.393  0.020  1.393
 N66  CAY  CAQ  aromatic  1.397  0.020  1.397
 N66  CAZ  CBA  aromatic  1.385  0.020  1.385
 N66  CAX  CAW  aromatic  1.386  0.020  1.386
 N66  CAQ  NAP  single    1.419  0.020  1.419
 N66  CAQ  CBC  aromatic  1.400  0.020  1.400
 N66  CBA  CBB  aromatic  1.387  0.020  1.387
 N66  CBC  CBB  aromatic  1.391  0.020  1.391
 N66  CBC  CBF  single    1.505  0.020  1.505
 N66  CBF  CBG  single    1.528  0.020  1.528
 N66  CAT  CAU  aromatic  1.389  0.020  1.389
 N66  CAW  CAV  aromatic  1.405  0.020  1.405
 N66  CAU  CAV  aromatic  1.396  0.020  1.396
 N66  CAV  NBJ  single    1.394  0.020  1.394
 N66  NBJ  CBK  single    1.452  0.020  1.452
 N66  NBJ  CBO  single    1.461  0.020  1.461
 N66  CBK  CBL  single    1.525  0.020  1.525
 N66  CBO  CBN  single    1.524  0.020  1.524
 N66  CBL  NBM  single    1.450  0.020  1.450
 N66  CBN  NBM  single    1.451  0.020  1.451
 N66  NBM  CBP  single    1.449  0.020  1.449
 N66  CBK  H1   single    0.970  0.020  1.090
 N66  CBK  H2   single    0.970  0.020  1.090
 N66  CBL  H3   single    0.970  0.020  1.090
 N66  CBL  H4   single    0.970  0.020  1.090
 N66  CBP  H6   single    0.970  0.020  1.090
 N66  CBP  H7   single    0.970  0.020  1.090
 N66  CBP  H8   single    0.970  0.020  1.090
 N66  CBN  H9   single    0.970  0.020  1.090
 N66  CBN  H10  single    0.970  0.020  1.090
 N66  CBO  H11  single    0.970  0.020  1.090
 N66  CBO  H12  single    0.970  0.020  1.090
 N66  CAW  H13  single    0.930  0.020  1.080
 N66  CBI  H14  single    0.970  0.020  1.090
 N66  CBI  H15  single    0.970  0.020  1.090
 N66  CBI  H16  single    0.970  0.020  1.090
 N66  CAU  H17  single    0.930  0.020  1.080
 N66  CAT  H18  single    0.930  0.020  1.080
 N66  NAR  H19  single    0.860  0.020  1.020
 N66  C6   H20  single    0.930  0.020  1.080
 N66  CAG  H21  single    0.970  0.020  1.090
 N66  CAG  H22  single    0.970  0.020  1.090
 N66  CAH  H23  single    0.970  0.020  1.090
 N66  CAH  H24  single    0.970  0.020  1.090
 N66  CAK  H25  single    0.930  0.020  1.080
 N66  CAM  H26  single    0.930  0.020  1.080
 N66  NAP  H27  single    0.860  0.020  1.020
 N66  CBD  H28  single    0.970  0.020  1.090
 N66  CBD  H29  single    0.970  0.020  1.090
 N66  CBE  H30  single    0.970  0.020  1.090
 N66  CBE  H31  single    0.970  0.020  1.090
 N66  CBE  H32  single    0.970  0.020  1.090
 N66  CAZ  H33  single    0.930  0.020  1.080
 N66  CBA  H34  single    0.930  0.020  1.080
 N66  CBB  H35  single    0.930  0.020  1.080
 N66  CBF  H36  single    0.970  0.020  1.090
 N66  CBF  H37  single    0.970  0.020  1.090
 N66  CBG  H38  single    0.970  0.020  1.090
 N66  CBG  H39  single    0.970  0.020  1.090
 N66  CBG  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
 N66  H2   CBK  H1   107.02  3.000
 N66  H2   CBK  NBJ  111.73  3.000
 N66  H1   CBK  NBJ  109.45  3.000
 N66  H2   CBK  CBL  110.32  3.000
 N66  H1   CBK  CBL  107.91  3.000
 N66  NBJ  CBK  CBL  110.28  3.000
 N66  H4   CBL  H3   107.18  3.000
 N66  H4   CBL  NBM  108.21  3.000
 N66  H3   CBL  NBM  109.50  3.000
 N66  H4   CBL  CBK  108.40  3.000
 N66  H3   CBL  CBK  109.09  3.000
 N66  NBM  CBL  CBK  114.22  3.000
 N66  CBN  NBM  CBP  113.69  3.000
 N66  CBP  NBM  CBL  113.79  3.000
 N66  CBN  NBM  CBL  108.84  3.000
 N66  H8   CBP  H7   107.28  3.000
 N66  H8   CBP  H6   107.28  3.000
 N66  H7   CBP  H6   107.53  3.000
 N66  H8   CBP  NBM  115.51  3.000
 N66  H7   CBP  NBM  109.52  3.000
 N66  H6   CBP  NBM  109.42  3.000
 N66  H10  CBN  H9   107.20  3.000
 N66  H10  CBN  CBO  108.61  3.000
 N66  H9   CBN  CBO  109.12  3.000
 N66  H10  CBN  NBM  108.25  3.000
 N66  H9   CBN  NBM  109.62  3.000
 N66  CBO  CBN  NBM  113.83  3.000
 N66  H12  CBO  H11  106.64  3.000
 N66  H12  CBO  NBJ  110.38  3.000
 N66  H11  CBO  NBJ  110.40  3.000
 N66  H12  CBO  CBN  108.12  3.000
 N66  H11  CBO  CBN  110.49  3.000
 N66  NBJ  CBO  CBN  110.72  3.000
 N66  CAV  NBJ  CBO  117.20  3.000
 N66  CBO  NBJ  CBK  112.28  3.000
 N66  CAV  NBJ  CBK  117.44  3.000
 N66  CAU  CAV  CAW  117.71  3.000
 N66  CAU  CAV  NBJ  122.53  3.000
 N66  CAW  CAV  NBJ  119.74  3.000
 N66  H13  CAW  CAX  119.29  3.000
 N66  H13  CAW  CAV  119.31  3.000
 N66  CAX  CAW  CAV  121.34  3.000
 N66  CAS  CAX  OBH  115.56  3.000
 N66  CAS  CAX  CAW  120.51  3.000
 N66  OBH  CAX  CAW  123.93  3.000
 N66  CBI  OBH  CAX  118.90  3.000
 N66  H16  CBI  H15  108.81  3.000
 N66  H16  CBI  H14  108.76  3.000
 N66  H15  CBI  H14  108.90  3.000
 N66  H16  CBI  OBH  111.93  3.000
 N66  H15  CBI  OBH  111.89  3.000
 N66  H14  CBI  OBH  106.45  3.000
 N66  H17  CAU  CAT  117.95  3.000
 N66  H17  CAU  CAV  121.36  3.000
 N66  CAT  CAU  CAV  120.68  3.000
 N66  H18  CAT  CAS  119.51  3.000
 N66  H18  CAT  CAU  118.70  3.000
 N66  CAS  CAT  CAU  121.78  3.000
 N66  NAR  CAS  CAT  123.26  3.000
 N66  CAT  CAS  CAX  117.98  3.000
 N66  NAR  CAS  CAX  118.72  3.000
 N66  H19  NAR  C2   114.89  3.000
 N66  H19  NAR  CAS  117.57  3.000
 N66  C2   NAR  CAS  127.46  3.000
 N66  N1   C2   N3   125.25  3.000
 N66  N3   C2   NAR  115.05  3.000
 N66  N1   C2   NAR  119.69  3.000
 N66  C4   N3   C2   116.34  3.000
 N66  NAJ  C4   C5   118.11  3.000
 N66  NAJ  C4   N3   117.65  3.000
 N66  C5   C4   N3   124.24  3.000
 N66  C6   N1   C2   116.41  3.000
 N66  H20  C6   C5   119.73  3.000
 N66  H20  C6   N1   116.26  3.000
 N66  C5   C6   N1   124.02  3.000
 N66  CAG  C5   C6   125.97  3.000
 N66  CAG  C5   C4   120.27  3.000
 N66  C6   C5   C4   113.73  3.000
 N66  H22  CAG  H21  106.76  3.000
 N66  H22  CAG  CAH  109.97  3.000
 N66  H21  CAG  CAH  109.34  3.000
 N66  H22  CAG  C5   110.50  3.000
 N66  H21  CAG  C5   109.60  3.000
 N66  CAH  CAG  C5   110.59  3.000
 N66  H24  CAH  H23  106.65  3.000
 N66  H24  CAH  CAI  109.11  3.000
 N66  H23  CAH  CAI  109.95  3.000
 N66  H24  CAH  CAG  109.68  3.000
 N66  H23  CAH  CAG  110.70  3.000
 N66  CAI  CAH  CAG  110.66  3.000
 N66  CAL  CAI  NAJ  107.02  3.000
 N66  CAL  CAI  CAH  133.65  3.000
 N66  NAJ  CAI  CAH  119.29  3.000
 N66  CAK  NAJ  CAI  110.37  3.000
 N66  CAK  NAJ  C4   126.67  3.000
 N66  CAI  NAJ  C4   122.89  3.000
 N66  H25  CAK  CAM  131.26  3.000
 N66  H25  CAK  NAJ  121.19  3.000
 N66  CAM  CAK  NAJ  107.55  3.000
 N66  H26  CAM  CAL  127.44  3.000
 N66  H26  CAM  CAK  124.87  3.000
 N66  CAL  CAM  CAK  107.68  3.000
 N66  CAN  CAL  CAM  127.83  3.000
 N66  CAM  CAL  CAI  107.37  3.000
 N66  CAN  CAL  CAI  124.72  3.000
 N66  NAP  CAN  OAO  122.08  3.000
 N66  NAP  CAN  CAL  115.27  3.000
 N66  OAO  CAN  CAL  122.64  3.000
 N66  H27  NAP  CAQ  118.05  3.000
 N66  H27  NAP  CAN  119.06  3.000
 N66  CAQ  NAP  CAN  122.86  3.000
 N66  CBC  CAQ  CAY  121.52  3.000
 N66  CBC  CAQ  NAP  118.93  3.000
 N66  CAY  CAQ  NAP  119.54  3.000
 N66  CAZ  CAY  CBD  119.45  3.000
 N66  CAZ  CAY  CAQ  118.37  3.000
 N66  CBD  CAY  CAQ  122.15  3.000
 N66  H29  CBD  H28  106.39  3.000
 N66  H29  CBD  CBE  109.37  3.000
 N66  H28  CBD  CBE  109.06  3.000
 N66  H29  CBD  CAY  110.92  3.000
 N66  H28  CBD  CAY  108.83  3.000
 N66  CBE  CBD  CAY  112.09  3.000
 N66  H32  CBE  H31  107.94  3.000
 N66  H32  CBE  H30  107.73  3.000
 N66  H31  CBE  H30  107.80  3.000
 N66  H32  CBE  CBD  111.49  3.000
 N66  H31  CBE  CBD  110.69  3.000
 N66  H30  CBE  CBD  111.04  3.000
 N66  H33  CAZ  CBA  119.87  3.000
 N66  H33  CAZ  CAY  119.21  3.000
 N66  CBA  CAZ  CAY  120.93  3.000
 N66  H34  CBA  CBB  120.06  3.000
 N66  H34  CBA  CAZ  120.05  3.000
 N66  CBB  CBA  CAZ  119.89  3.000
 N66  H35  CBB  CBC  119.30  3.000
 N66  H35  CBB  CBA  119.82  3.000
 N66  CBC  CBB  CBA  120.88  3.000
 N66  CBF  CBC  CBB  119.76  3.000
 N66  CBF  CBC  CAQ  121.78  3.000
 N66  CBB  CBC  CAQ  118.41  3.000
 N66  H37  CBF  H36  105.88  3.000
 N66  H37  CBF  CBG  109.68  3.000
 N66  H36  CBF  CBG  108.99  3.000
 N66  H37  CBF  CBC  110.98  3.000
 N66  H36  CBF  CBC  108.75  3.000
 N66  CBG  CBF  CBC  112.32  3.000
 N66  H40  CBG  H39  107.94  3.000
 N66  H40  CBG  H38  107.62  3.000
 N66  H39  CBG  H38  107.72  3.000
 N66  H40  CBG  CBF  110.74  3.000
 N66  H39  CBG  CBF  111.01  3.000
 N66  H38  CBG  CBF  111.65  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
 N66  CONST_01  CAS  CAX  CAW  CAV     0.00   0.0  0
 N66  CONST_02  CAS  CAT  CAU  CAV     0.00   0.0  0
 N66  CONST_03  CAT  CAS  CAX  CAW     0.00   0.0  0
 N66  CONST_04  CAT  CAU  CAV  CAW     0.00   0.0  0
 N66  CONST_05  CAU  CAT  CAS  CAX     0.00   0.0  0
 N66  CONST_06  CAU  CAV  CAW  CAX     0.00   0.0  0
 N66  CONST_07  C5   C6   N1   C2      0.00   0.0  0
 N66  CONST_08  C5   C4   N3   C2      0.00   0.0  0
 N66  CONST_09  NAJ  C4   N3   C2    180.00   0.0  0
 N66  CONST_10  C6   N1   C2   N3      0.00   0.0  0
 N66  CONST_11  C6   C5   C4   N3      0.00   0.0  0
 N66  CONST_13  CAK  NAJ  C4   N3      0.00   0.0  0
 N66  CONST_14  N1   C6   C5   C4      0.00   0.0  0
 N66  CONST_15  N1   C2   N3   C4      0.00   0.0  0
 N66  CONST_16  CAL  CAI  NAJ  C4    180.00   0.0  0
 N66  CONST_17  CAM  CAK  NAJ  C4    180.00   0.0  0
 N66  CONST_18  NAJ  C4   C5   C6    180.00   0.0  0
 N66  CONST_20  CAK  NAJ  C4   C5    180.00   0.0  0
 N66  CONST_21  CAM  CAK  NAJ  CAI     0.00   0.0  0
 N66  CONST_22  CAK  CAM  CAL  CAI     0.00   0.0  0
 N66  CONST_23  CAM  CAL  CAI  NAJ     0.00   0.0  0
 N66  CONST_24  CAL  CAM  CAK  NAJ     0.00   0.0  0
 N66  CONST_25  CAL  CAI  NAJ  CAK     0.00   0.0  0
 N66  CONST_26  CBA  CAZ  CAY  CAQ     0.00   0.0  0
 N66  CONST_27  CBA  CBB  CBC  CAQ     0.00   0.0  0
 N66  CONST_28  CBB  CBA  CAZ  CAY     0.00   0.0  0
 N66  CONST_29  CBB  CBC  CAQ  CAY     0.00   0.0  0
 N66  CONST_30  CBC  CAQ  CAY  CAZ     0.00   0.0  0
 N66  CONST_31  CBC  CBB  CBA  CAZ     0.00   0.0  0
 N66  CONST_32  CAX  CAW  CAV  NBJ   180.00   0.0  0
 N66  CONST_33  CAT  CAU  CAV  NBJ   180.00   0.0  0
 N66  CONST_34  OBH  CAX  CAW  CAV   180.00   0.0  0
 N66  CONST_35  NAR  CAS  CAX  CAW   180.00   0.0  0
 N66  CONST_36  CAT  CAS  CAX  OBH   180.00   0.0  0
 N66  CONST_37  NAR  CAS  CAT  CAU   180.00   0.0  0
 N66  CONST_38  C6   N1   C2   NAR   180.00   0.0  0
 N66  CONST_39  C4   N3   C2   NAR   180.00   0.0  0
 N66  CONST_40  CAN  CAL  CAI  CAH     0.00   0.0  0
 N66  CONST_41  CAN  CAL  CAI  NAJ   180.00   0.0  0
 N66  CONST_42  CAN  CAL  CAM  CAK   180.00   0.0  0
 N66  CONST_43  CAZ  CAY  CAQ  NAP   180.00   0.0  0
 N66  CONST_44  CBB  CBC  CAQ  NAP   180.00   0.0  0
 N66  CONST_45  CBF  CBC  CAQ  CAY   180.00   0.0  0
 N66  CONST_46  CBA  CAZ  CAY  CBD   180.00   0.0  0
 N66  CONST_47  CBC  CAQ  CAY  CBD   180.00   0.0  0
 N66  CONST_48  CBF  CBC  CBB  CBA   180.00   0.0  0
 N66  CONST_49  H13  CAW  CAV  NBJ     0.00   0.0  0
 N66  CONST_50  H17  CAU  CAV  NBJ     0.00   0.0  0
 N66  CONST_51  H18  CAT  CAU  CAV   180.00   0.0  0
 N66  CONST_52  H20  C6   N1   C2    180.00   0.0  0
 N66  CONST_53  H25  CAK  NAJ  C4      0.00   0.0  0
 N66  CONST_54  H26  CAM  CAL  CAI   180.00   0.0  0
 N66  CONST_55  H33  CAZ  CAY  CAQ   180.00   0.0  0
 N66  CONST_56  H35  CBB  CBC  CAQ   180.00   0.0  0
 N66  CONST_57  H34  CBA  CAZ  CAY   180.00   0.0  0
 N66  CONST_58  CAQ  NAP  CAN  CAL   180.00   0.0  0
 N66  CONST_62  CAQ  NAP  CAN  OAO     0.00   0.0  0
 N66  Var_01    CAW  CAV  NBJ  CBK  -174.52  30.0  2
 N66  Var_02    CBN  CBO  NBJ  CBK    53.51  30.0  1
 N66  Var_03    CBN  NBM  CBL  CBK   -54.35  30.0  1
 N66  Var_04    CAV  NBJ  CBK  CBL   166.28  30.0  1
 N66  Var_05    CBO  CBN  NBM  CBL    53.94  30.0  1
 N66  Var_06    NBJ  CBK  CBL  NBM    55.00  30.0  1
 N66  Var_07    NBJ  CBO  CBN  NBM   -54.50  30.0  1
 N66  Var_08    CAH  CAG  C5   C4    -35.37  30.0  1
 N66  Var_09    CAI  CAH  CAG  C5     47.57  30.0  1
 N66  Var_10    NAJ  CAI  CAH  CAG   -32.30  30.0  1
 N66  Var_11    C2   NAR  CAS  CAX   137.96  30.0  3
 N66  Var_12    N1   C2   NAR  CAS    -2.54  30.0  1
 N66  Var_13    CAS  CAX  OBH  CBI   176.91  30.0  2
 N66  Var_14    OAO  CAN  CAL  CAI    14.69  30.0  1
 N66  Var_15    CBE  CBD  CAY  CAQ    90.76  30.0  2
 N66  Var_16    CBG  CBF  CBC  CAQ    79.20  30.0  2
 N66  Var_17    H6   CBP  NBM  CBL    55.87  30.0  3
 N66  Var_18    H14  CBI  OBH  CAX  -178.00  30.0  3
 N66  Var_19    H30  CBE  CBD  CAY    60.00  30.0  3
 N66  Var_20    H38  CBG  CBF  CBC   -60.15  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
 N66  plan-1  NBJ  0.020
 N66  plan-1  CAV  0.020
 N66  plan-1  CAW  0.020
 N66  plan-1  CAX  0.020
 N66  plan-1  OBH  0.020
 N66  plan-1  CAU  0.020
 N66  plan-1  CAT  0.020
 N66  plan-1  CAS  0.020
 N66  plan-1  NAR  0.020
 N66  plan-1  H13  0.020
 N66  plan-1  H17  0.020
 N66  plan-1  H18  0.020
 N66  plan-2  C4   0.020
 N66  plan-2  CAH  0.020
 N66  plan-2  CAI  0.020
 N66  plan-2  NAJ  0.020
 N66  plan-2  CAK  0.020
 N66  plan-2  CAM  0.020
 N66  plan-2  CAL  0.020
 N66  plan-2  CAN  0.020
 N66  plan-2  H25  0.020
 N66  plan-2  H26  0.020
 N66  plan-3  NAR  0.020
 N66  plan-3  C2   0.020
 N66  plan-3  N3   0.020
 N66  plan-3  C4   0.020
 N66  plan-3  N1   0.020
 N66  plan-3  C6   0.020
 N66  plan-3  C5   0.020
 N66  plan-3  CAG  0.020
 N66  plan-3  NAJ  0.020
 N66  plan-3  H20  0.020
 N66  plan-4  NAP  0.020
 N66  plan-4  CAQ  0.020
 N66  plan-4  CAY  0.020
 N66  plan-4  CBD  0.020
 N66  plan-4  CAZ  0.020
 N66  plan-4  CBA  0.020
 N66  plan-4  CBB  0.020
 N66  plan-4  CBC  0.020
 N66  plan-4  CBF  0.020
 N66  plan-4  H33  0.020
 N66  plan-4  H34  0.020
 N66  plan-4  H35  0.020
 N66  plan-5  CAL  0.020
 N66  plan-5  CAN  0.020
 N66  plan-5  OAO  0.020
 N66  plan-5  NAP  0.020
 N66  plan-5  CAQ  0.020
 N66  plan-5  H27  0.020

