# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:21:48 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
#
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
 2TA  2TA  N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide  ligand  73  37  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2TA
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
 2TA  CAQ  C  CH2   0  -0.276   11.3899  -1.0532   0.2175
 2TA  CAR  C  CH2   0  -0.465   11.9569   0.0498   1.1075
 2TA  CAS  C  CH2   0  -0.467   10.8685   1.1427   1.0865
 2TA  CAT  C  CH2   0  -0.274    9.7413   0.5485   0.2366
 2TA  NAP  N  NT    0  -0.428    9.9496  -0.8889   0.3320
 2TA  CAO  C  CH2   0  -0.298    9.2282  -1.6946  -0.6257
 2TA  CAN  C  CH2   0  -0.194    7.7412  -1.8066  -0.3705
 2TA  OAM  O  O2    0  -0.476    7.0943  -0.6050  -0.7493
 2TA  CAJ  C  CR6   0   0.376    5.7560  -0.5159  -0.5936
 2TA  CAK  C  CR16  0  -0.341    5.1594   0.6899  -0.9553
 2TA  CAL  C  CR16  0  -0.294    3.7927   0.8822  -0.8449
 2TA  CAI  C  CR16  0  -0.369    4.9452  -1.5373  -0.1072
 2TA  CAH  C  CR16  0  -0.341    3.5770  -1.3421   0.0076
 2TA  CAG  C  CR6   0   0.340    2.9729  -0.1393  -0.3564
 2TA  NAF  N  NH1   0  -0.771    1.5864  -0.0645  -0.2288
 2TA  C2   C  CR6   0   0.612    0.7355   0.9965  -0.2765
 2TA  N3   N  N     0  -0.534   -0.5470   0.6659  -0.0895
 2TA  N1   N  N     0  -0.490    1.1957   2.2178  -0.4881
 2TA  C6   C  CR16  0  -0.043    0.2736   3.1841  -0.5018
 2TA  C5   C  CR6   0  -0.099   -1.0725   2.9884  -0.3169
 2TA  CAA  C  CH3   0  -0.767   -2.0654   4.1076  -0.3420
 2TA  C4   C  CR6   0   0.541   -1.4405   1.6350  -0.1084
 2TA  NAW  N  NH1   0  -0.793   -2.7574   1.3437   0.0800
 2TA  CAX  C  CR6   0   0.394   -3.4091   0.1313   0.2722
 2TA  CBC  C  CR16  0  -0.339   -4.7571   0.2048   0.6294
 2TA  CAY  C  CR16  0  -0.296   -2.8277  -1.1315   0.1084
 2TA  CAZ  C  CR16  0  -0.235   -3.5873  -2.2746   0.2989
 2TA  CBA  C  CR16  0  -0.268   -4.9269  -2.2100   0.6511
 2TA  CBB  C  CR6   0  -0.170   -5.4915  -0.9543   0.8035
 2TA  SBD  S  S     0   1.384   -7.1814  -0.8103   1.3284
 2TA  OBJ  O  OS    0  -0.648   -7.7643  -2.1453   1.2723
 2TA  OBK  O  OS    0  -0.669   -7.1997  -0.1055   2.6043
 2TA  NBE  N  NC1   0  -0.746   -7.8370   0.2364   0.2502
 2TA  CBF  C  CT    0   0.071   -8.3756  -0.1302  -1.0789
 2TA  CBH  C  CH3   0  -0.667   -7.3851  -0.9992  -1.8458
 2TA  CBI  C  CH3   0  -0.632   -9.7272  -0.8336  -0.9539
 2TA  CBG  C  CH3   0  -0.639   -8.5494   1.1987  -1.8125
 2TA  H1   H  HCH2  0   0.190   11.7309  -0.9138  -0.8234
 2TA  H2   H  HCH2  0   0.232   11.6934  -2.0561   0.5255
 2TA  H3   H  HCH2  0   0.233   12.1174  -0.3185   2.1211
 2TA  H4   H  HCH2  0   0.233   12.9182   0.4056   0.7384
 2TA  H5   H  HCH2  0   0.233   10.5197   1.3632   2.0956
 2TA  H6   H  HCH2  0   0.233   11.2262   2.0799   0.6612
 2TA  H7   H  HCH2  0   0.236    8.7537   0.8386   0.5921
 2TA  H8   H  HCH2  0   0.186    9.8278   0.8943  -0.8077
 2TA  H10  H  HCH2  0   0.200    9.3976  -1.3596  -1.6642
 2TA  H11  H  HCH2  0   0.244    9.6195  -2.7136  -0.5651
 2TA  H12  H  HCH2  0   0.228    7.3486  -2.6455  -0.9569
 2TA  H13  H  HCH2  0   0.221    7.5645  -2.0279   0.6882
 2TA  H14  H  HCR6  0   0.260    5.7765   1.4947  -1.3361
 2TA  H15  H  HCR6  0   0.280    3.3694   1.8292  -1.1373
 2TA  H16  H  HCR6  0   0.279    5.3522  -2.4921   0.1959
 2TA  H17  H  HCR6  0   0.268    2.9696  -2.1535   0.3919
 2TA  H18  H  HNH1  0   0.405    1.1269  -0.9341  -0.0065
 2TA  H19  H  HCR6  0   0.260    0.6450   4.1891  -0.6775
 2TA  H20  H  HCH3  0   0.251   -2.8294   3.9609  -1.1092
 2TA  H21  H  HCH3  0   0.252   -2.5801   4.2230   0.6154
 2TA  H22  H  HCH3  0   0.267   -1.5696   5.0532  -0.5561
 2TA  H23  H  HNH1  0   0.434   -3.3684   2.1443   0.1156
 2TA  H24  H  HCR6  0   0.290   -5.2293   1.1730   0.7504
 2TA  H25  H  HCR6  0   0.298   -1.7898  -1.2204  -0.1646
 2TA  H26  H  HCR6  0   0.271   -3.1190  -3.2402   0.1627
 2TA  H27  H  HCR6  0   0.278   -5.5065  -3.1114   0.7881
 2TA  H28  H  HNC1  0   0.412   -8.3947   0.9298   0.7384
 2TA  H29  H  HCH3  0   0.239   -7.2244  -1.9696  -1.3773
 2TA  H30  H  HCH3  0   0.247   -7.7824  -1.1881  -2.8431
 2TA  H31  H  HCH3  0   0.242   -6.4207  -0.5035  -1.9567
 2TA  H32  H  HCH3  0   0.229  -10.4343  -0.2203  -0.3920
 2TA  H33  H  HCH3  0   0.227  -10.1530  -1.0120  -1.9422
 2TA  H34  H  HCH3  0   0.241   -9.6348  -1.7956  -0.4521
 2TA  H35  H  HCH3  0   0.240   -7.5952   1.7173  -1.9125
 2TA  H36  H  HCH3  0   0.237   -8.9511   1.0268  -2.8115
 2TA  H37  H  HCH3  0   0.234   -9.2439   1.8571  -1.2859

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
 2TA  CAA  C5   single    1.496  0.020  1.496
 2TA  C6   C5   aromatic  1.373  0.020  1.373
 2TA  C6   N1   aromatic  1.336  0.020  1.336
 2TA  C5   C4   aromatic  1.418  0.020  1.418
 2TA  N1   C2   aromatic  1.322  0.020  1.322
 2TA  C2   N3   aromatic  1.338  0.020  1.338
 2TA  C2   NAF  single    1.361  0.020  1.361
 2TA  C4   NAW  single    1.362  0.020  1.362
 2TA  C4   N3   aromatic  1.318  0.020  1.318
 2TA  NAW  CAX  single    1.390  0.020  1.390
 2TA  NAF  CAG  single    1.394  0.020  1.394
 2TA  CAG  CAH  aromatic  1.394  0.020  1.394
 2TA  CAG  CAL  aromatic  1.398  0.020  1.398
 2TA  CAH  CAI  aromatic  1.387  0.020  1.387
 2TA  CAX  CAY  aromatic  1.400  0.020  1.400
 2TA  CAX  CBC  aromatic  1.396  0.020  1.396
 2TA  CAY  CAZ  aromatic  1.386  0.020  1.386
 2TA  CAL  CAK  aromatic  1.385  0.020  1.385
 2TA  CAI  CAJ  aromatic  1.392  0.020  1.392
 2TA  CBC  CBB  aromatic  1.383  0.020  1.383
 2TA  CAZ  CBA  aromatic  1.387  0.020  1.387
 2TA  CAK  CAJ  aromatic  1.393  0.020  1.393
 2TA  CAJ  OAM  single    1.350  0.020  1.350
 2TA  CBB  CBA  aromatic  1.385  0.020  1.385
 2TA  CBB  SBD  single    1.775  0.020  1.775
 2TA  OAM  CAN  single    1.416  0.020  1.416
 2TA  OBK  SBD  double    1.458  0.020  1.458
 2TA  NBE  SBD  single    1.639  0.020  1.639
 2TA  NBE  CBF  single    1.480  0.020  1.480
 2TA  CAN  CAO  single    1.513  0.020  1.513
 2TA  SBD  OBJ  double    1.458  0.020  1.458
 2TA  CBG  CBF  single    1.528  0.020  1.528
 2TA  CBH  CBF  single    1.525  0.020  1.525
 2TA  CBF  CBI  single    1.529  0.020  1.529
 2TA  CAO  NAP  single    1.444  0.020  1.444
 2TA  NAP  CAQ  single    1.454  0.020  1.454
 2TA  NAP  CAT  single    1.456  0.020  1.456
 2TA  CAQ  CAR  single    1.526  0.020  1.526
 2TA  CAT  CAS  single    1.532  0.020  1.532
 2TA  CAR  CAS  single    1.543  0.020  1.543
 2TA  CAQ  H1   single    0.970  0.020  1.090
 2TA  CAQ  H2   single    0.970  0.020  1.090
 2TA  CAR  H3   single    0.970  0.020  1.090
 2TA  CAR  H4   single    0.970  0.020  1.090
 2TA  CAS  H5   single    0.970  0.020  1.090
 2TA  CAS  H6   single    0.970  0.020  1.090
 2TA  CAT  H7   single    0.970  0.020  1.090
 2TA  CAT  H8   single    0.970  0.020  1.090
 2TA  CAO  H10  single    0.970  0.020  1.090
 2TA  CAO  H11  single    0.970  0.020  1.090
 2TA  CAN  H12  single    0.970  0.020  1.090
 2TA  CAN  H13  single    0.970  0.020  1.090
 2TA  CAK  H14  single    0.930  0.020  1.080
 2TA  CAL  H15  single    0.930  0.020  1.080
 2TA  CAI  H16  single    0.930  0.020  1.080
 2TA  CAH  H17  single    0.930  0.020  1.080
 2TA  NAF  H18  single    0.860  0.020  1.020
 2TA  C6   H19  single    0.930  0.020  1.080
 2TA  CAA  H20  single    0.970  0.020  1.090
 2TA  CAA  H21  single    0.970  0.020  1.090
 2TA  CAA  H22  single    0.970  0.020  1.090
 2TA  NAW  H23  single    0.860  0.020  1.020
 2TA  CBC  H24  single    0.930  0.020  1.080
 2TA  CAY  H25  single    0.930  0.020  1.080
 2TA  CAZ  H26  single    0.930  0.020  1.080
 2TA  CBA  H27  single    0.930  0.020  1.080
 2TA  NBE  H28  single    0.890  0.020  1.040
 2TA  CBH  H29  single    0.970  0.020  1.090
 2TA  CBH  H30  single    0.970  0.020  1.090
 2TA  CBH  H31  single    0.970  0.020  1.090
 2TA  CBI  H32  single    0.970  0.020  1.090
 2TA  CBI  H33  single    0.970  0.020  1.090
 2TA  CBI  H34  single    0.970  0.020  1.090
 2TA  CBG  H35  single    0.970  0.020  1.090
 2TA  CBG  H36  single    0.970  0.020  1.090
 2TA  CBG  H37  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
 2TA  H2   CAQ  H1   107.22  3.000
 2TA  H2   CAQ  NAP  110.90  3.000
 2TA  H1   CAQ  NAP  111.46  3.000
 2TA  H2   CAQ  CAR  113.32  3.000
 2TA  H1   CAQ  CAR  110.11  3.000
 2TA  NAP  CAQ  CAR  103.91  3.000
 2TA  H4   CAR  H3   107.18  3.000
 2TA  H4   CAR  CAS  112.74  3.000
 2TA  H3   CAR  CAS  110.84  3.000
 2TA  H4   CAR  CAQ  111.48  3.000
 2TA  H3   CAR  CAQ  110.65  3.000
 2TA  CAS  CAR  CAQ  104.00  3.000
 2TA  H6   CAS  H5   107.00  3.000
 2TA  H6   CAS  CAT  111.03  3.000
 2TA  H5   CAS  CAT  110.89  3.000
 2TA  H6   CAS  CAR  112.53  3.000
 2TA  H5   CAS  CAR  110.88  3.000
 2TA  CAT  CAS  CAR  104.59  3.000
 2TA  H8   CAT  H7   107.25  3.000
 2TA  H8   CAT  NAP  111.12  3.000
 2TA  H7   CAT  NAP  111.80  3.000
 2TA  H8   CAT  CAS  110.23  3.000
 2TA  H7   CAT  CAS  112.51  3.000
 2TA  NAP  CAT  CAS  103.98  3.000
 2TA  CAO  NAP  CAT  115.85  3.000
 2TA  CAT  NAP  CAQ  104.36  3.000
 2TA  CAO  NAP  CAQ  112.30  3.000
 2TA  H11  CAO  H10  106.25  3.000
 2TA  H11  CAO  CAN  105.87  3.000
 2TA  H10  CAO  CAN  109.38  3.000
 2TA  H11  CAO  NAP  107.73  3.000
 2TA  H10  CAO  NAP  112.19  3.000
 2TA  CAN  CAO  NAP  114.86  3.000
 2TA  H13  CAN  H12  107.73  3.000
 2TA  H13  CAN  OAM  110.86  3.000
 2TA  H12  CAN  OAM  110.04  3.000
 2TA  H13  CAN  CAO  109.65  3.000
 2TA  H12  CAN  CAO  108.57  3.000
 2TA  OAM  CAN  CAO  109.94  3.000
 2TA  CAJ  OAM  CAN  118.55  3.000
 2TA  CAI  CAJ  CAK  118.45  3.000
 2TA  CAK  CAJ  OAM  116.85  3.000
 2TA  CAI  CAJ  OAM  124.70  3.000
 2TA  H14  CAK  CAL  119.15  3.000
 2TA  H14  CAK  CAJ  119.36  3.000
 2TA  CAL  CAK  CAJ  121.49  3.000
 2TA  H15  CAL  CAG  120.43  3.000
 2TA  H15  CAL  CAK  119.22  3.000
 2TA  CAG  CAL  CAK  120.35  3.000
 2TA  H16  CAI  CAH  118.20  3.000
 2TA  H16  CAI  CAJ  121.78  3.000
 2TA  CAH  CAI  CAJ  120.02  3.000
 2TA  H17  CAH  CAG  119.70  3.000
 2TA  H17  CAH  CAI  118.48  3.000
 2TA  CAG  CAH  CAI  121.82  3.000
 2TA  NAF  CAG  CAH  116.95  3.000
 2TA  CAH  CAG  CAL  117.87  3.000
 2TA  NAF  CAG  CAL  125.17  3.000
 2TA  H18  NAF  C2   113.27  3.000
 2TA  H18  NAF  CAG  115.28  3.000
 2TA  C2   NAF  CAG  131.32  3.000
 2TA  N1   C2   N3   125.76  3.000
 2TA  N3   C2   NAF  113.70  3.000
 2TA  N1   C2   NAF  120.54  3.000
 2TA  C4   N3   C2   117.79  3.000
 2TA  C6   N1   C2   115.44  3.000
 2TA  H19  C6   C5   119.29  3.000
 2TA  H19  C6   N1   115.79  3.000
 2TA  C5   C6   N1   124.92  3.000
 2TA  C4   C5   CAA  122.96  3.000
 2TA  C4   C5   C6   114.23  3.000
 2TA  CAA  C5   C6   122.81  3.000
 2TA  H22  CAA  H21  107.15  3.000
 2TA  H22  CAA  H20  107.27  3.000
 2TA  H21  CAA  H20  107.45  3.000
 2TA  H22  CAA  C5   110.53  3.000
 2TA  H21  CAA  C5   112.13  3.000
 2TA  H20  CAA  C5   112.05  3.000
 2TA  NAW  C4   C5   118.39  3.000
 2TA  NAW  C4   N3   119.75  3.000
 2TA  C5   C4   N3   121.86  3.000
 2TA  H23  NAW  CAX  113.82  3.000
 2TA  H23  NAW  C4   114.91  3.000
 2TA  CAX  NAW  C4   131.24  3.000
 2TA  CAY  CAX  CBC  118.58  3.000
 2TA  CBC  CAX  NAW  116.24  3.000
 2TA  CAY  CAX  NAW  125.17  3.000
 2TA  H24  CBC  CBB  120.20  3.000
 2TA  H24  CBC  CAX  119.74  3.000
 2TA  CBB  CBC  CAX  120.04  3.000
 2TA  H25  CAY  CAZ  119.68  3.000
 2TA  H25  CAY  CAX  120.29  3.000
 2TA  CAZ  CAY  CAX  120.03  3.000
 2TA  H26  CAZ  CBA  119.46  3.000
 2TA  H26  CAZ  CAY  118.80  3.000
 2TA  CBA  CAZ  CAY  121.74  3.000
 2TA  H27  CBA  CBB  121.58  3.000
 2TA  H27  CBA  CAZ  120.77  3.000
 2TA  CBB  CBA  CAZ  117.64  3.000
 2TA  SBD  CBB  CBA  119.60  3.000
 2TA  SBD  CBB  CBC  118.34  3.000
 2TA  CBA  CBB  CBC  121.96  3.000
 2TA  NBE  SBD  OBK  105.18  3.000
 2TA  NBE  SBD  OBJ  113.55  3.000
 2TA  OBK  SBD  OBJ  118.13  3.000
 2TA  OBJ  SBD  CBB  107.15  3.000
 2TA  NBE  SBD  CBB  103.77  3.000
 2TA  OBK  SBD  CBB  108.05  3.000
 2TA  H28  NBE  CBF  113.65  3.000
 2TA  H28  NBE  SBD  109.85  3.000
 2TA  CBF  NBE  SBD  125.30  3.000
 2TA  CBG  CBF  CBI  109.81  3.000
 2TA  CBI  CBF  CBH  110.69  3.000
 2TA  CBG  CBF  CBH  109.15  3.000
 2TA  CBI  CBF  NBE  111.24  3.000
 2TA  CBH  CBF  NBE  110.88  3.000
 2TA  CBG  CBF  NBE  104.90  3.000
 2TA  H31  CBH  H30  107.95  3.000
 2TA  H31  CBH  H29  108.56  3.000
 2TA  H30  CBH  H29  107.03  3.000
 2TA  H31  CBH  CBF  111.52  3.000
 2TA  H30  CBH  CBF  108.80  3.000
 2TA  H29  CBH  CBF  112.78  3.000
 2TA  H34  CBI  H33  107.83  3.000
 2TA  H34  CBI  H32  108.30  3.000
 2TA  H33  CBI  H32  107.78  3.000
 2TA  H34  CBI  CBF  111.66  3.000
 2TA  H33  CBI  CBF  110.26  3.000
 2TA  H32  CBI  CBF  110.87  3.000
 2TA  H37  CBG  H36  107.61  3.000
 2TA  H37  CBG  H35  108.29  3.000
 2TA  H36  CBG  H35  108.26  3.000
 2TA  H37  CBG  CBF  111.41  3.000
 2TA  H36  CBG  CBF  110.16  3.000
 2TA  H35  CBG  CBF  110.99  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
 2TA  CONST_01  CAG  CAH  CAI  CAJ     0.00   0.0  0
 2TA  CONST_02  CAG  CAL  CAK  CAJ     0.00   0.0  0
 2TA  CONST_03  CAH  CAG  CAL  CAK     0.00   0.0  0
 2TA  CONST_04  CAH  CAI  CAJ  CAK     0.00   0.0  0
 2TA  CONST_05  CAI  CAH  CAG  CAL     0.00   0.0  0
 2TA  CONST_06  CAI  CAJ  CAK  CAL     0.00   0.0  0
 2TA  CONST_07  C5   C6   N1   C2      0.00   0.0  0
 2TA  CONST_08  C5   C4   N3   C2      0.00   0.0  0
 2TA  CONST_09  C6   N1   C2   N3      0.00   0.0  0
 2TA  CONST_10  C6   C5   C4   N3      0.00   0.0  0
 2TA  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 2TA  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 2TA  CONST_13  CBA  CAZ  CAY  CAX     0.00   0.0  0
 2TA  CONST_14  CBA  CBB  CBC  CAX     0.00   0.0  0
 2TA  CONST_15  CAZ  CAY  CAX  CBC     0.00   0.0  0
 2TA  CONST_16  CAZ  CBA  CBB  CBC     0.00   0.0  0
 2TA  CONST_17  CBB  CBC  CAX  CAY     0.00   0.0  0
 2TA  CONST_18  CBB  CBA  CAZ  CAY     0.00   0.0  0
 2TA  CONST_19  CAH  CAI  CAJ  OAM   180.00   0.0  0
 2TA  CONST_20  CAL  CAK  CAJ  OAM   180.00   0.0  0
 2TA  CONST_21  NAF  CAG  CAL  CAK   180.00   0.0  0
 2TA  CONST_22  NAF  CAG  CAH  CAI   180.00   0.0  0
 2TA  CONST_23  C6   N1   C2   NAF   180.00   0.0  0
 2TA  CONST_24  C4   N3   C2   NAF   180.00   0.0  0
 2TA  CONST_25  NAW  C4   N3   C2    180.00   0.0  0
 2TA  CONST_26  CAA  C5   C4   N3    180.00   0.0  0
 2TA  CONST_27  CAA  C5   C6   N1    180.00   0.0  0
 2TA  CONST_28  NAW  C4   C5   C6    180.00   0.0  0
 2TA  CONST_29  CAZ  CAY  CAX  NAW   180.00   0.0  0
 2TA  CONST_30  CBB  CBC  CAX  NAW   180.00   0.0  0
 2TA  CONST_31  SBD  CBB  CBC  CAX   180.00   0.0  0
 2TA  CONST_32  SBD  CBB  CBA  CAZ   180.00   0.0  0
 2TA  CONST_33  H17  CAH  CAI  CAJ   180.00   0.0  0
 2TA  CONST_34  H15  CAL  CAK  CAJ   180.00   0.0  0
 2TA  CONST_35  H16  CAI  CAJ  CAK   180.00   0.0  0
 2TA  CONST_36  H14  CAK  CAJ  CAI   180.00   0.0  0
 2TA  CONST_37  H19  C6   N1   C2    180.00   0.0  0
 2TA  CONST_38  H26  CAZ  CAY  CAX   180.00   0.0  0
 2TA  CONST_39  H25  CAY  CAX  CBC   180.00   0.0  0
 2TA  CONST_40  H27  CBA  CBB  CBC   180.00   0.0  0
 2TA  CONST_41  H24  CBC  CAX  CAY   180.00   0.0  0
 2TA  Var_01    CAS  CAT  NAP  CAQ   -41.75  30.0  1
 2TA  Var_02    CAT  CAS  CAR  CAQ     2.44  30.0  1
 2TA  Var_03    CAT  NAP  CAQ  CAR    43.52  30.0  1
 2TA  Var_04    NAP  CAT  CAS  CAR    23.32  30.0  1
 2TA  Var_05    NAP  CAQ  CAR  CAS   -27.43  30.0  1
 2TA  Var_06    C2   NAF  CAG  CAL   -14.04  30.0  2
 2TA  Var_07    N1   C2   NAF  CAG     0.72  30.0  1
 2TA  Var_08    CAX  NAW  C4   N3     -1.91  30.0  2
 2TA  Var_09    CAY  CAX  NAW  C4    -10.43  30.0  2
 2TA  Var_10    CAN  CAO  NAP  CAQ   167.30  30.0  2
 2TA  Var_11    CAI  CAJ  OAM  CAN    -1.36  30.0  1
 2TA  Var_12    OBK  SBD  CBB  CBC   -58.64  30.0  2
 2TA  Var_13    H20  CAA  C5   C6    121.49  30.0  2
 2TA  Var_14    OAM  CAN  CAO  NAP    75.66  30.0  1
 2TA  Var_15    CBF  NBE  SBD  CBB    84.45  30.0  2
 2TA  Var_16    CBG  CBF  NBE  SBD  -166.84  30.0  3
 2TA  Var_17    H35  CBG  CBF  NBE    60.38  30.0  3
 2TA  Var_18    H29  CBH  CBF  NBE    65.50  30.0  3
 2TA  Var_19    H32  CBI  CBF  NBE    55.39  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
 2TA  plan-1  OAM  0.020
 2TA  plan-1  CAJ  0.020
 2TA  plan-1  CAK  0.020
 2TA  plan-1  CAL  0.020
 2TA  plan-1  CAI  0.020
 2TA  plan-1  CAH  0.020
 2TA  plan-1  CAG  0.020
 2TA  plan-1  NAF  0.020
 2TA  plan-1  H14  0.020
 2TA  plan-1  H15  0.020
 2TA  plan-1  H16  0.020
 2TA  plan-1  H17  0.020
 2TA  plan-2  NAF  0.020
 2TA  plan-2  C2   0.020
 2TA  plan-2  N3   0.020
 2TA  plan-2  N1   0.020
 2TA  plan-2  C6   0.020
 2TA  plan-2  C5   0.020
 2TA  plan-2  CAA  0.020
 2TA  plan-2  C4   0.020
 2TA  plan-2  NAW  0.020
 2TA  plan-2  H19  0.020
 2TA  plan-3  NAW  0.020
 2TA  plan-3  CAX  0.020
 2TA  plan-3  CBC  0.020
 2TA  plan-3  CAY  0.020
 2TA  plan-3  CAZ  0.020
 2TA  plan-3  CBA  0.020
 2TA  plan-3  CBB  0.020
 2TA  plan-3  SBD  0.020
 2TA  plan-3  H24  0.020
 2TA  plan-3  H25  0.020
 2TA  plan-3  H26  0.020
 2TA  plan-3  H27  0.020

