# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:39:28 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F
#
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
 RAJ  RAJ  N-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide  ligand  68  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RAJ
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
 RAJ  C28   C  CH3   0  -0.524  -1.6579   6.3721   1.0699
 RAJ  N6    N  NT    0  -0.402  -2.9639   5.8096   0.8057
 RAJ  C29   C  CH3   0  -0.516  -3.9954   6.5517   1.4969
 RAJ  C27   C  CH2   0  -0.271  -3.0380   4.3966   1.1287
 RAJ  C26   C  CH2   0  -0.463  -2.1316   3.5221   0.2737
 RAJ  C25   C  CH2   0  -0.506  -2.3971   3.6656  -1.2264
 RAJ  C20   C  CR6   0   0.177  -1.3938   2.8939  -2.0326
 RAJ  C19   C  CR16  0  -0.412  -0.1866   3.4804  -2.3687
 RAJ  C21   C  CR16  0  -0.385  -1.6205   1.5683  -2.3991
 RAJ  C22   C  CR6   0  -0.148  -0.6415   0.8736  -3.0896
 RAJ  C24   C  CT    0   1.050  -0.8530  -0.5508  -3.5015
 RAJ  F2    F  F     0  -0.302  -2.0573  -1.0173  -3.1609
 RAJ  F3    F  F     0  -0.315  -0.7351  -0.7052  -4.8288
 RAJ  F1    F  F     0  -0.315   0.0536  -1.3677  -2.9443
 RAJ  C23   C  CR16  0  -0.368   0.5736   1.4618  -3.4303
 RAJ  C18   C  CR6   0   0.443   0.8052   2.7826  -3.0612
 RAJ  N5    N  NH1   0  -0.765   1.9794   3.4857  -3.3261
 RAJ  C17   C  C     0   0.520   3.1523   3.0530  -3.8629
 RAJ  O1    O  O     0  -0.457   3.3134   1.9456  -4.3441
 RAJ  C12   C  CR6   0  -0.042   4.2401   4.0722  -3.8318
 RAJ  C11   C  CR16  0  -0.341   4.3032   5.0160  -2.8123
 RAJ  C13   C  CR16  0  -0.281   5.2076   4.0645  -4.8286
 RAJ  C14   C  CR16  0  -0.292   6.2066   5.0242  -4.8047
 RAJ  C15   C  CR6   0   0.040   6.2684   6.0012  -3.8176
 RAJ  C16   C  CH3   0  -0.768   7.3501   7.0390  -3.8393
 RAJ  C10   C  CR6   0   0.344   5.2930   5.9958  -2.8028
 RAJ  N4    N  NH1   0  -0.809   5.3972   6.9555  -1.8020
 RAJ  C9    C  CR6   0   0.516   4.4215   7.4847  -1.0116
 RAJ  N3    N  N     0  -0.463   3.1630   7.1227  -1.2444
 RAJ  C8    C  CR16  0  -0.038   2.1830   7.6308  -0.5175
 RAJ  C7    C  CR16  0  -0.353   2.3828   8.5482   0.4975
 RAJ  C6    C  CR16  0  -0.198   3.6880   8.9273   0.7556
 RAJ  C5    C  CR6   0  -0.112   4.7534   8.4072   0.0273
 RAJ  C3    C  CR6   0   0.356   6.1265   8.8212   0.3567
 RAJ  C2    C  CR16  0  -0.351   6.4534   9.4382   1.5674
 RAJ  C1    C  CR16  0  -0.029   7.7682   9.8052   1.7614
 RAJ  N2    N  N     0  -0.399   8.7212   9.5880   0.8570
 RAJ  C4    C  CR16  0   0.080   8.3285   8.9812  -0.2470
 RAJ  N1    N  N     0  -0.513   7.0964   8.5939  -0.5342
 RAJ  H281  H  HCH3  0   0.227  -0.8964   5.9035   0.4448
 RAJ  H282  H  HCH3  0   0.194  -1.3397   6.2612   2.1192
 RAJ  H283  H  HCH3  0   0.235  -1.6594   7.4372   0.8337
 RAJ  H291  H  HCH3  0   0.231  -3.9484   7.6052   1.2176
 RAJ  H292  H  HCH3  0   0.189  -3.9139   6.4952   2.5941
 RAJ  H293  H  HCH3  0   0.231  -4.9811   6.1763   1.2180
 RAJ  H271  H  HCH2  0   0.201  -2.8029   4.2146   2.1923
 RAJ  H272  H  HCH2  0   0.227  -4.0739   4.0756   0.9830
 RAJ  H261  H  HCH2  0   0.235  -1.0804   3.7387   0.4823
 RAJ  H262  H  HCH2  0   0.245  -2.2837   2.4817   0.5732
 RAJ  H251  H  HCH2  0   0.245  -3.4086   3.3191  -1.4523
 RAJ  H252  H  HCH2  0   0.250  -2.3573   4.7214  -1.5027
 RAJ  H19   H  HCR6  0   0.259  -0.0051   4.5101  -2.0764
 RAJ  H21   H  HCR6  0   0.262  -2.5618   1.1031  -2.1379
 RAJ  H23   H  HCR6  0   0.295   1.3201   0.9077  -3.9768
 RAJ  HN5   H  HNH1  0   0.418   1.9425   4.4614  -3.0735
 RAJ  H11   H  HCR6  0   0.272   3.6006   4.9837  -1.9958
 RAJ  H13   H  HCR6  0   0.258   5.1753   3.3329  -5.6244
 RAJ  H14   H  HCR6  0   0.257   6.9549   5.0275  -5.5873
 RAJ  H161  H  HCH3  0   0.255   6.9356   8.0490  -3.8527
 RAJ  H162  H  HCH3  0   0.253   8.0026   6.9702  -2.9651
 RAJ  H163  H  HCH3  0   0.267   7.9797   6.9265  -4.7195
 RAJ  HN4   H  HNH1  0   0.459   6.3026   7.4038  -1.6722
 RAJ  H8    H  HCR6  0   0.261   1.1824   7.2930  -0.7667
 RAJ  H7    H  HCR6  0   0.271   1.5556   8.9524   1.0622
 RAJ  H6    H  HCR6  0   0.274   3.8690   9.6559   1.5338
 RAJ  H2    H  HCR6  0   0.285   5.7294   9.6180   2.3471
 RAJ  H1    H  HCR6  0   0.287   8.0687  10.2875   2.6841
 RAJ  H4    H  HCR6  0   0.269   9.0838   8.7763  -0.9970

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
 RAJ  C28  N6    single    1.446  0.020  1.446
 RAJ  C28  H281  single    0.970  0.020  1.090
 RAJ  C28  H282  single    0.970  0.020  1.090
 RAJ  C28  H283  single    0.970  0.020  1.090
 RAJ  N6   C29   single    1.446  0.020  1.446
 RAJ  N6   C27   single    1.451  0.020  1.451
 RAJ  C29  H291  single    0.970  0.020  1.090
 RAJ  C29  H292  single    0.970  0.020  1.090
 RAJ  C29  H293  single    0.970  0.020  1.090
 RAJ  C27  C26   single    1.522  0.020  1.522
 RAJ  C27  H271  single    0.970  0.020  1.090
 RAJ  C27  H272  single    0.970  0.020  1.090
 RAJ  C26  C25   single    1.530  0.020  1.530
 RAJ  C26  H261  single    0.970  0.020  1.090
 RAJ  C26  H262  single    0.970  0.020  1.090
 RAJ  C25  C20   single    1.501  0.020  1.501
 RAJ  C25  H251  single    0.970  0.020  1.090
 RAJ  C25  H252  single    0.970  0.020  1.090
 RAJ  C20  C21   aromatic  1.394  0.020  1.394
 RAJ  C20  C19   aromatic  1.384  0.020  1.384
 RAJ  C19  C18   aromatic  1.396  0.020  1.396
 RAJ  C19  H19   single    0.930  0.020  1.080
 RAJ  C21  C22   aromatic  1.385  0.020  1.385
 RAJ  C21  H21   single    0.930  0.020  1.080
 RAJ  C22  C24   single    1.498  0.020  1.498
 RAJ  C22  C23   aromatic  1.392  0.020  1.392
 RAJ  C24  F1    single    1.342  0.020  1.342
 RAJ  C24  F2    single    1.336  0.020  1.336
 RAJ  C24  F3    single    1.341  0.020  1.341
 RAJ  C23  C18   aromatic  1.391  0.020  1.391
 RAJ  C23  H23   single    0.930  0.020  1.080
 RAJ  C18  N5    single    1.394  0.020  1.394
 RAJ  N5   C17   single    1.361  0.020  1.361
 RAJ  N5   HN5   single    0.860  0.020  1.020
 RAJ  C17  O1    double    1.218  0.020  1.218
 RAJ  C17  C12   single    1.491  0.020  1.491
 RAJ  C12  C13   aromatic  1.389  0.020  1.389
 RAJ  C12  C11   aromatic  1.391  0.020  1.391
 RAJ  C11  C10   aromatic  1.393  0.020  1.393
 RAJ  C11  H11   single    0.930  0.020  1.080
 RAJ  C13  C14   aromatic  1.386  0.020  1.386
 RAJ  C13  H13   single    0.930  0.020  1.080
 RAJ  C14  C15   aromatic  1.390  0.020  1.390
 RAJ  C14  H14   single    0.930  0.020  1.080
 RAJ  C15  C10   aromatic  1.408  0.020  1.408
 RAJ  C15  C16   single    1.499  0.020  1.499
 RAJ  C16  H161  single    0.970  0.020  1.090
 RAJ  C16  H162  single    0.970  0.020  1.090
 RAJ  C16  H163  single    0.970  0.020  1.090
 RAJ  C10  N4    single    1.390  0.020  1.390
 RAJ  N4   C9    single    1.363  0.020  1.363
 RAJ  N4   HN4   single    0.860  0.020  1.020
 RAJ  C9   N3    aromatic  1.330  0.020  1.330
 RAJ  C9   C5    aromatic  1.428  0.020  1.428
 RAJ  N3   C8    aromatic  1.322  0.020  1.322
 RAJ  C8   C7    aromatic  1.383  0.020  1.383
 RAJ  C8   H8    single    0.930  0.020  1.080
 RAJ  C7   C6    aromatic  1.383  0.020  1.383
 RAJ  C7   H7    single    0.930  0.020  1.080
 RAJ  C6   C5    aromatic  1.391  0.020  1.391
 RAJ  C6   H6    single    0.930  0.020  1.080
 RAJ  C5   C3    single    1.471  0.020  1.471
 RAJ  C3   N1    aromatic  1.336  0.020  1.336
 RAJ  C3   C2    aromatic  1.398  0.020  1.398
 RAJ  C2   C1    aromatic  1.379  0.020  1.379
 RAJ  C2   H2    single    0.930  0.020  1.080
 RAJ  C1   N2    aromatic  1.332  0.020  1.332
 RAJ  C1   H1    single    0.930  0.020  1.080
 RAJ  N2   C4    aromatic  1.320  0.020  1.320
 RAJ  C4   N1    aromatic  1.323  0.020  1.323
 RAJ  C4   H4    single    0.930  0.020  1.080

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
 RAJ  H283  C28  H282  107.75  3.000
 RAJ  H283  C28  H281  107.24  3.000
 RAJ  H282  C28  H281  107.50  3.000
 RAJ  H283  C28  N6    109.81  3.000
 RAJ  H282  C28  N6    113.29  3.000
 RAJ  H281  C28  N6    111.01  3.000
 RAJ  C27   N6   C29   110.90  3.000
 RAJ  C27   N6   C28   112.59  3.000
 RAJ  C29   N6   C28   110.92  3.000
 RAJ  H293  C29  H292  107.68  3.000
 RAJ  H293  C29  H291  107.80  3.000
 RAJ  H292  C29  H291  107.54  3.000
 RAJ  H293  C29  N6    110.22  3.000
 RAJ  H292  C29  N6    113.38  3.000
 RAJ  H291  C29  N6    110.02  3.000
 RAJ  H272  C27  H271  106.35  3.000
 RAJ  H272  C27  C26   108.68  3.000
 RAJ  H271  C27  C26   108.63  3.000
 RAJ  H272  C27  N6    107.71  3.000
 RAJ  H271  C27  N6    111.34  3.000
 RAJ  C26   C27  N6    113.82  3.000
 RAJ  H262  C26  H261  105.66  3.000
 RAJ  H262  C26  C25   109.49  3.000
 RAJ  H261  C26  C25   109.59  3.000
 RAJ  H262  C26  C27   108.06  3.000
 RAJ  H261  C26  C27   110.58  3.000
 RAJ  C25   C26  C27   113.17  3.000
 RAJ  H252  C25  H251  106.74  3.000
 RAJ  H252  C25  C20   109.69  3.000
 RAJ  H251  C25  C20   110.17  3.000
 RAJ  H252  C25  C26   109.41  3.000
 RAJ  H251  C25  C26   109.48  3.000
 RAJ  C20   C25  C26   111.25  3.000
 RAJ  C21   C20  C19   118.77  3.000
 RAJ  C19   C20  C25   119.72  3.000
 RAJ  C21   C20  C25   121.43  3.000
 RAJ  H19   C19  C18   119.26  3.000
 RAJ  H19   C19  C20   118.85  3.000
 RAJ  C18   C19  C20   121.89  3.000
 RAJ  H21   C21  C22   121.31  3.000
 RAJ  H21   C21  C20   119.14  3.000
 RAJ  C22   C21  C20   119.55  3.000
 RAJ  C23   C22  C24   117.24  3.000
 RAJ  C23   C22  C21   121.80  3.000
 RAJ  C24   C22  C21   120.95  3.000
 RAJ  F1    C24  F3    106.35  3.000
 RAJ  F3    C24  F2    106.94  3.000
 RAJ  F1    C24  F2    106.90  3.000
 RAJ  F3    C24  C22   111.67  3.000
 RAJ  F2    C24  C22   112.92  3.000
 RAJ  F1    C24  C22   111.68  3.000
 RAJ  H23   C23  C18   120.48  3.000
 RAJ  H23   C23  C22   120.73  3.000
 RAJ  C18   C23  C22   118.79  3.000
 RAJ  N5    C18  C23   124.67  3.000
 RAJ  N5    C18  C19   116.13  3.000
 RAJ  C23   C18  C19   119.20  3.000
 RAJ  HN5   N5   C17   115.98  3.000
 RAJ  HN5   N5   C18   114.17  3.000
 RAJ  C17   N5   C18   129.85  3.000
 RAJ  C12   C17  O1    122.22  3.000
 RAJ  C12   C17  N5    113.79  3.000
 RAJ  O1    C17  N5    123.98  3.000
 RAJ  C13   C12  C11   119.88  3.000
 RAJ  C11   C12  C17   120.81  3.000
 RAJ  C13   C12  C17   119.30  3.000
 RAJ  H11   C11  C10   118.64  3.000
 RAJ  H11   C11  C12   120.36  3.000
 RAJ  C10   C11  C12   120.98  3.000
 RAJ  H13   C13  C14   120.19  3.000
 RAJ  H13   C13  C12   120.73  3.000
 RAJ  C14   C13  C12   119.07  3.000
 RAJ  H14   C14  C15   118.71  3.000
 RAJ  H14   C14  C13   119.20  3.000
 RAJ  C15   C14  C13   122.08  3.000
 RAJ  C10   C15  C16   120.87  3.000
 RAJ  C16   C15  C14   120.55  3.000
 RAJ  C10   C15  C14   118.58  3.000
 RAJ  H163  C16  H162  107.16  3.000
 RAJ  H163  C16  H161  107.78  3.000
 RAJ  H162  C16  H161  107.14  3.000
 RAJ  H163  C16  C15   110.96  3.000
 RAJ  H162  C16  C15   112.06  3.000
 RAJ  H161  C16  C15   111.51  3.000
 RAJ  N4    C10  C15   117.67  3.000
 RAJ  N4    C10  C11   122.94  3.000
 RAJ  C15   C10  C11   119.35  3.000
 RAJ  HN4   N4   C9    113.06  3.000
 RAJ  HN4   N4   C10   117.52  3.000
 RAJ  C9    N4   C10   129.19  3.000
 RAJ  C5    C9   N3    121.52  3.000
 RAJ  C5    C9   N4    120.42  3.000
 RAJ  N3    C9   N4    118.05  3.000
 RAJ  C8    N3   C9    120.05  3.000
 RAJ  H8    C8   C7    120.55  3.000
 RAJ  H8    C8   N3    115.96  3.000
 RAJ  C7    C8   N3    123.48  3.000
 RAJ  H7    C7   C6    121.50  3.000
 RAJ  H7    C7   C8    121.43  3.000
 RAJ  C6    C7   C8    117.07  3.000
 RAJ  H6    C6   C5    120.03  3.000
 RAJ  H6    C6   C7    118.48  3.000
 RAJ  C5    C6   C7    121.49  3.000
 RAJ  C3    C5   C6    119.48  3.000
 RAJ  C3    C5   C9    124.15  3.000
 RAJ  C6    C5   C9    116.37  3.000
 RAJ  N1    C3   C2    118.87  3.000
 RAJ  C2    C3   C5    122.44  3.000
 RAJ  N1    C3   C5    118.69  3.000
 RAJ  H2    C2   C1    119.59  3.000
 RAJ  H2    C2   C3    122.85  3.000
 RAJ  C1    C2   C3    117.54  3.000
 RAJ  H1    C1   N2    116.91  3.000
 RAJ  H1    C1   C2    120.17  3.000
 RAJ  N2    C1   C2    122.92  3.000
 RAJ  C4    N2   C1    115.48  3.000
 RAJ  H4    C4   N1    116.31  3.000
 RAJ  H4    C4   N2    117.29  3.000
 RAJ  N1    C4   N2    126.40  3.000
 RAJ  C4    N1   C3    118.77  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
 RAJ  CONST_01  C23   C22  C21  C20     0.00   0.0  0
 RAJ  CONST_02  C23   C18  C19  C20     0.00   0.0  0
 RAJ  CONST_03  C22   C21  C20  C19     0.00   0.0  0
 RAJ  CONST_04  C22   C23  C18  C19     0.00   0.0  0
 RAJ  CONST_05  C18   C19  C20  C21     0.00   0.0  0
 RAJ  CONST_06  C18   C23  C22  C21     0.00   0.0  0
 RAJ  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 RAJ  CONST_08  C15   C10  C11  C12     0.00   0.0  0
 RAJ  CONST_09  C14   C13  C12  C11     0.00   0.0  0
 RAJ  CONST_10  C14   C15  C10  C11     0.00   0.0  0
 RAJ  CONST_11  C10   C11  C12  C13     0.00   0.0  0
 RAJ  CONST_12  C10   C15  C14  C13     0.00   0.0  0
 RAJ  CONST_13  C7    C8   N3   C9      0.00   0.0  0
 RAJ  CONST_14  C7    C6   C5   C9      0.00   0.0  0
 RAJ  CONST_17  C6    C5   C9   N3      0.00   0.0  0
 RAJ  CONST_18  C3    C5   C9   N3    180.00   0.0  0
 RAJ  CONST_19  C6    C7   C8   N3      0.00   0.0  0
 RAJ  CONST_20  C5    C9   N3   C8      0.00   0.0  0
 RAJ  CONST_21  C5    C6   C7   C8      0.00   0.0  0
 RAJ  CONST_22  C3    C5   C6   C7    180.00   0.0  0
 RAJ  CONST_25  C4    N1   C3   C5    180.00   0.0  0
 RAJ  CONST_26  C1    C2   C3   C5    180.00   0.0  0
 RAJ  CONST_27  N2    C4   N1   C3      0.00   0.0  0
 RAJ  CONST_28  N2    C1   C2   C3      0.00   0.0  0
 RAJ  CONST_29  C4    N1   C3   C2      0.00   0.0  0
 RAJ  CONST_30  C4    N2   C1   C2      0.00   0.0  0
 RAJ  CONST_31  N1    C3   C2   C1      0.00   0.0  0
 RAJ  CONST_32  N1    C4   N2   C1      0.00   0.0  0
 RAJ  CONST_33  C22   C21  C20  C25   180.00   0.0  0
 RAJ  CONST_34  C18   C19  C20  C25   180.00   0.0  0
 RAJ  CONST_35  C24   C22  C21  C20   180.00   0.0  0
 RAJ  CONST_36  N5    C18  C19  C20   180.00   0.0  0
 RAJ  CONST_37  N5    C18  C23  C22   180.00   0.0  0
 RAJ  CONST_38  C18   C23  C22  C24   180.00   0.0  0
 RAJ  CONST_39  C14   C13  C12  C17   180.00   0.0  0
 RAJ  CONST_40  C10   C11  C12  C17   180.00   0.0  0
 RAJ  CONST_41  N4    C10  C11  C12   180.00   0.0  0
 RAJ  CONST_42  C16   C15  C10  C11   180.00   0.0  0
 RAJ  CONST_43  C16   C15  C14  C13   180.00   0.0  0
 RAJ  CONST_44  N4    C10  C15  C14   180.00   0.0  0
 RAJ  CONST_45  C8    N3   C9   N4    180.00   0.0  0
 RAJ  CONST_46  C6    C5   C9   N4    180.00   0.0  0
 RAJ  CONST_47  C3    C5   C9   N4      0.00   0.0  0
 RAJ  CONST_48  H21   C21  C20  C19   180.00   0.0  0
 RAJ  CONST_49  H23   C23  C18  C19   180.00   0.0  0
 RAJ  CONST_50  H19   C19  C20  C21   180.00   0.0  0
 RAJ  CONST_51  H14   C14  C13  C12   180.00   0.0  0
 RAJ  CONST_52  H13   C13  C12  C11   180.00   0.0  0
 RAJ  CONST_53  H11   C11  C12  C13   180.00   0.0  0
 RAJ  CONST_54  H8    C8   N3   C9    180.00   0.0  0
 RAJ  CONST_55  H6    C6   C5   C9    180.00   0.0  0
 RAJ  CONST_56  H7    C7   C8   N3    180.00   0.0  0
 RAJ  CONST_57  H2    C2   C3   C5      0.00   0.0  0
 RAJ  CONST_58  H4    C4   N1   C3    180.00   0.0  0
 RAJ  CONST_59  H1    C1   C2   C3    180.00   0.0  0
 RAJ  CONST_60  C12   C17  N5   C18   180.00   0.0  0
 RAJ  CONST_61  C17   N5   C18  C19   180.00   0.0  0
 RAJ  CONST_62  C17   N5   C18  C23     0.00   0.0  0
 RAJ  CONST_63  HN5   N5   C18  C19     0.00   0.0  0
 RAJ  CONST_64  O1    C17  N5   C18     0.00   0.0  0
 RAJ  Var_01    C9    N4   C10  C11   -27.84  30.0  2
 RAJ  Var_02    N3    C9   N4   C10    -4.51  30.0  2
 RAJ  Var_03    C21   C20  C25  C26    90.56  30.0  2
 RAJ  Var_04    F1    C24  C22  C21  -118.98  30.0  2
 RAJ  Var_05    C13   C12  C17  N5   -149.55  30.0  2
 RAJ  Var_06    H161  C16  C15  C14   123.15  30.0  2
 RAJ  Var_07    C20   C25  C26  C27   174.31  30.0  3
 RAJ  Var_08    C26   C27  N6   C28   -64.26  30.0  3
 RAJ  Var_09    C25   C26  C27  N6    -56.88  30.0  3
 RAJ  Var_10    H291  C29  N6   C28    56.06  30.0  3
 RAJ  Var_11    H281  C28  N6   C29  -172.18  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
 RAJ  plan-1  C25  0.020
 RAJ  plan-1  C20  0.020
 RAJ  plan-1  C19  0.020
 RAJ  plan-1  C21  0.020
 RAJ  plan-1  C22  0.020
 RAJ  plan-1  C24  0.020
 RAJ  plan-1  C23  0.020
 RAJ  plan-1  C18  0.020
 RAJ  plan-1  N5   0.020
 RAJ  plan-1  H19  0.020
 RAJ  plan-1  H21  0.020
 RAJ  plan-1  H23  0.020
 RAJ  plan-2  C17  0.020
 RAJ  plan-2  C12  0.020
 RAJ  plan-2  C11  0.020
 RAJ  plan-2  C13  0.020
 RAJ  plan-2  C14  0.020
 RAJ  plan-2  C15  0.020
 RAJ  plan-2  C16  0.020
 RAJ  plan-2  C10  0.020
 RAJ  plan-2  N4   0.020
 RAJ  plan-2  H11  0.020
 RAJ  plan-2  H13  0.020
 RAJ  plan-2  H14  0.020
 RAJ  plan-3  N4   0.020
 RAJ  plan-3  C9   0.020
 RAJ  plan-3  N3   0.020
 RAJ  plan-3  C8   0.020
 RAJ  plan-3  C7   0.020
 RAJ  plan-3  C6   0.020
 RAJ  plan-3  C5   0.020
 RAJ  plan-3  C3   0.020
 RAJ  plan-3  H8   0.020
 RAJ  plan-3  H7   0.020
 RAJ  plan-3  H6   0.020
 RAJ  plan-4  C5   0.020
 RAJ  plan-4  C3   0.020
 RAJ  plan-4  C2   0.020
 RAJ  plan-4  C1   0.020
 RAJ  plan-4  N2   0.020
 RAJ  plan-4  C4   0.020
 RAJ  plan-4  N1   0.020
 RAJ  plan-4  H2   0.020
 RAJ  plan-4  H1   0.020
 RAJ  plan-4  H4   0.020
 RAJ  plan-5  C18  0.020
 RAJ  plan-5  N5   0.020
 RAJ  plan-5  C17  0.020
 RAJ  plan-5  O1   0.020
 RAJ  plan-5  C12  0.020
 RAJ  plan-5  HN5  0.020

