# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 18:16:04 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(ccc4C)C(=O)Nc5cccc(c5)C(F)(F)F)cn3)cc2
#
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
 AM5  AM5  4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide  ligand  73  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AM5
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
 AM5  C7    C  CR16  0  -0.284   -4.2383  -3.0210   2.0999
 AM5  C9    C  CR16  0  -0.278   -5.0131  -2.0448   1.4951
 AM5  C10   C  CR6   0  -0.042   -4.4736  -1.2401   0.4974
 AM5  C11   C  C     0   0.541   -5.2292  -0.1475  -0.1838
 AM5  N3    N  NH1   0  -0.770   -6.5776  -0.3074  -0.2035
 AM5  C14   C  CR6   0   0.415   -7.5598   0.5602  -0.6843
 AM5  C15   C  CR16  0  -0.306   -7.3059   1.8110  -1.2529
 AM5  C19   C  CR16  0  -0.229   -8.3648   2.5919  -1.6872
 AM5  C18   C  CR16  0  -0.304   -9.6790   2.1654  -1.5747
 AM5  C17   C  CR6   0  -0.172   -9.9262   0.9223  -1.0099
 AM5  C16   C  CR16  0  -0.389   -8.8797   0.1266  -0.5684
 AM5  C20   C  CT    0   1.053  -11.3208   0.3967  -0.8627
 AM5  F1    F  F     0  -0.301  -12.2450   1.2699  -1.2693
 AM5  F3    F  F     0  -0.314  -11.5035  -0.7270  -1.5720
 AM5  F2    F  F     0  -0.313  -11.6041   0.0901   0.4113
 AM5  C12   C  CR16  0  -0.287   -3.1405  -1.4245   0.1451
 AM5  C13   C  CR6   0  -0.074   -2.3700  -2.4152   0.7394
 AM5  C21   C  CR6   0   0.100   -2.9149  -3.2428   1.7320
 AM5  C22   C  CH3   0  -0.731   -2.1292  -4.3189   2.4209
 AM5  N1    N  N     0  -0.456    2.8339  -1.9566  -1.7441
 AM5  C23   C  CR16  0  -0.026    1.5752  -2.0433  -1.3724
 AM5  C24   C  CR6   0   0.185    1.0885  -1.3960  -0.2372
 AM5  C25   C  CR16  0  -0.028    2.0149  -0.6431   0.4637
 AM5  N4    N  N     0  -0.458    3.2794  -0.5285   0.0912
 AM5  C26   C  CR6   0   0.602    3.6472  -1.1966  -0.9974
 AM5  N6    N  NH1   0  -0.741   -0.2499  -1.4573   0.1727
 AM5  C8    C  C     0   0.490   -0.9633  -2.6066   0.2717
 AM5  O2    O  O     0  -0.452   -0.5077  -3.6995  -0.0103
 AM5  N7    N  NH1   0  -0.767    4.9283  -1.1405  -1.4393
 AM5  C27   C  CR16  0  -0.315    8.3648   0.1240  -1.3745
 AM5  C28   C  CR6   0   0.348    8.4119   0.9533  -0.2442
 AM5  C29   C  CR16  0  -0.348    7.2376   1.0565   0.5028
 AM5  C30   C  CR16  0  -0.302    6.0686   0.3934   0.1438
 AM5  C5    C  CR6   0   0.334    6.0358  -0.4262  -0.9804
 AM5  C31   C  CR16  0  -0.340    7.2139  -0.5479  -1.7267
 AM5  C1    C  CH2   0  -0.284   12.0130   1.8534   0.0493
 AM5  N2    N  NT    0  -0.412   11.9622   2.7696   1.1689
 AM5  C3    C  CH2   0  -0.278   10.7298   3.5274   1.1226
 AM5  C4    C  CH2   0  -0.314    9.5207   2.6105   1.1556
 AM5  N5    N  NT    0  -0.515    9.5776   1.6596   0.0649
 AM5  C6    C  CH2   0  -0.307   10.8264   0.9108   0.0747
 AM5  O1    O  O     0  -0.454   -4.6504   0.7998  -0.6856
 AM5  H7    H  HCR6  0   0.267   -4.6740  -3.6217   2.8881
 AM5  H9    H  HCR6  0   0.267   -6.0289  -1.9100   1.8449
 AM5  HN3   H  HNH1  0   0.427   -6.9334  -1.1814   0.1512
 AM5  H15   H  HCR6  0   0.292   -6.2997   2.1779  -1.3625
 AM5  H19   H  HCR6  0   0.272   -8.1537   3.5579  -2.1255
 AM5  H18   H  HCR6  0   0.272  -10.4813   2.8000  -1.9231
 AM5  H16   H  HCR6  0   0.290   -9.0800  -0.8423  -0.1254
 AM5  H12   H  HCR6  0   0.275   -2.7090  -0.7990  -0.6261
 AM5  H22   H  HCH3  0   0.260   -1.9835  -5.1802   1.7696
 AM5  H22A  H  HCH3  0   0.250   -1.1414  -3.9746   2.7253
 AM5  H22B  H  HCH3  0   0.250   -2.6547  -4.6573   3.3119
 AM5  H23   H  HCR6  0   0.285    0.9242  -2.6396  -2.0002
 AM5  H25   H  HCR6  0   0.285    1.7199  -0.1024   1.3579
 AM5  HN6   H  HNH1  0   0.421   -0.6512  -0.6142   0.5545
 AM5  HN7   H  HNH1  0   0.407    5.0825  -1.6825  -2.2761
 AM5  H27   H  HCR6  0   0.261    9.2342   0.0135  -2.0092
 AM5  H29   H  HCR6  0   0.265    7.2032   1.6644   1.3962
 AM5  H30   H  HCR6  0   0.280    5.1907   0.5168   0.7562
 AM5  H31   H  HCR6  0   0.265    7.2264  -1.1720  -2.6131
 AM5  H1    H  HCH2  0   0.193   12.0282   2.3894  -0.9163
 AM5  H1A   H  HCH2  0   0.239   12.9312   1.2640   0.1060
 AM5  H3    H  HCH2  0   0.240   10.6830   4.1957   1.9858
 AM5  H3A   H  HCH2  0   0.192   10.6764   4.1594   0.2185
 AM5  H4    H  HCH2  0   0.209    9.4701   2.1089   2.1346
 AM5  H4A   H  HCH2  0   0.250    8.6269   3.2278   1.0573
 AM5  H6    H  HCH2  0   0.253   10.8857   0.2605  -0.7959
 AM5  H6A   H  HCH2  0   0.213   10.8884   0.2694   0.9665
 AM5  H2    H  HCH3  0   0.192   13.2036   4.2860   0.3247
 AM5  H2A   H  HCH3  0   0.233   13.0795   4.2728   2.0916
 AM5  H2B   H  HCH3  0   0.233   14.0304   3.0364   1.2681
 AM5  C2    C  CH3   0  -0.518   13.1193   3.6337   1.2082

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
 AM5  C7   C9    aromatic  1.385  0.020  1.385
 AM5  C7   C21   aromatic  1.391  0.020  1.391
 AM5  C9   C10   aromatic  1.391  0.020  1.391
 AM5  C10  C11   single    1.493  0.020  1.493
 AM5  C10  C12   aromatic  1.391  0.020  1.391
 AM5  C11  N3    single    1.358  0.020  1.358
 AM5  C11  O1    double    1.218  0.020  1.218
 AM5  N3   C14   single    1.396  0.020  1.396
 AM5  C14  C15   aromatic  1.397  0.020  1.397
 AM5  C14  C16   aromatic  1.394  0.020  1.394
 AM5  C15  C19   aromatic  1.386  0.020  1.386
 AM5  C19  C18   aromatic  1.386  0.020  1.386
 AM5  C18  C17   aromatic  1.388  0.020  1.388
 AM5  C17  C16   aromatic  1.387  0.020  1.387
 AM5  C17  C20   single    1.498  0.020  1.498
 AM5  C20  F1    single    1.335  0.020  1.335
 AM5  C20  F3    single    1.341  0.020  1.341
 AM5  C20  F2    single    1.341  0.020  1.341
 AM5  C12  C13   aromatic  1.389  0.020  1.389
 AM5  C13  C21   aromatic  1.403  0.020  1.403
 AM5  C13  C8    single    1.495  0.020  1.495
 AM5  C21  C22   single    1.500  0.020  1.500
 AM5  N1   C23   aromatic  1.315  0.020  1.315
 AM5  N1   C26   aromatic  1.340  0.020  1.340
 AM5  C23  C24   aromatic  1.395  0.020  1.395
 AM5  C24  C25   aromatic  1.384  0.020  1.384
 AM5  C24  N6    single    1.401  0.020  1.401
 AM5  C25  N4    aromatic  1.323  0.020  1.323
 AM5  N4   C26   aromatic  1.329  0.020  1.329
 AM5  C26  N7    single    1.356  0.020  1.356
 AM5  N6   C8    single    1.356  0.020  1.356
 AM5  C8   O2    double    1.217  0.020  1.217
 AM5  N7   C5    single    1.395  0.020  1.395
 AM5  C27  C28   aromatic  1.403  0.020  1.403
 AM5  C27  C31   aromatic  1.378  0.020  1.378
 AM5  C28  C29   aromatic  1.396  0.020  1.396
 AM5  C28  N5    single    1.398  0.020  1.398
 AM5  C29  C30   aromatic  1.391  0.020  1.391
 AM5  C30  C5    aromatic  1.392  0.020  1.392
 AM5  C5   C31   aromatic  1.400  0.020  1.400
 AM5  C1   N2    single    1.448  0.020  1.448
 AM5  C1   C6    single    1.516  0.020  1.516
 AM5  N2   C3    single    1.448  0.020  1.448
 AM5  N2   C2    single    1.445  0.020  1.445
 AM5  C3   C4    single    1.518  0.020  1.518
 AM5  C4   N5    single    1.448  0.020  1.448
 AM5  N5   C6    single    1.456  0.020  1.456
 AM5  C7   H7    single    0.930  0.020  1.080
 AM5  C9   H9    single    0.930  0.020  1.080
 AM5  N3   HN3   single    0.860  0.020  1.020
 AM5  C15  H15   single    0.930  0.020  1.080
 AM5  C19  H19   single    0.930  0.020  1.080
 AM5  C18  H18   single    0.930  0.020  1.080
 AM5  C16  H16   single    0.930  0.020  1.080
 AM5  C12  H12   single    0.930  0.020  1.080
 AM5  C22  H22   single    0.970  0.020  1.090
 AM5  C22  H22A  single    0.970  0.020  1.090
 AM5  C22  H22B  single    0.970  0.020  1.090
 AM5  C23  H23   single    0.930  0.020  1.080
 AM5  C25  H25   single    0.930  0.020  1.080
 AM5  N6   HN6   single    0.860  0.020  1.020
 AM5  N7   HN7   single    0.860  0.020  1.020
 AM5  C27  H27   single    0.930  0.020  1.080
 AM5  C29  H29   single    0.930  0.020  1.080
 AM5  C30  H30   single    0.930  0.020  1.080
 AM5  C31  H31   single    0.930  0.020  1.080
 AM5  C1   H1    single    0.970  0.020  1.090
 AM5  C1   H1A   single    0.970  0.020  1.090
 AM5  C3   H3    single    0.970  0.020  1.090
 AM5  C3   H3A   single    0.970  0.020  1.090
 AM5  C4   H4    single    0.970  0.020  1.090
 AM5  C4   H4A   single    0.970  0.020  1.090
 AM5  C6   H6    single    0.970  0.020  1.090
 AM5  C6   H6A   single    0.970  0.020  1.090
 AM5  C2   H2    single    0.970  0.020  1.090
 AM5  C2   H2A   single    0.970  0.020  1.090
 AM5  C2   H2B   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
 AM5  H7    C7   C21   119.13  3.000
 AM5  H7    C7   C9    118.94  3.000
 AM5  C21   C7   C9    121.93  3.000
 AM5  H9    C9   C10   121.58  3.000
 AM5  H9    C9   C7    118.13  3.000
 AM5  C10   C9   C7    120.27  3.000
 AM5  C12   C10  C11   117.80  3.000
 AM5  C12   C10  C9    118.47  3.000
 AM5  C11   C10  C9    123.68  3.000
 AM5  O1    C11  N3    123.87  3.000
 AM5  O1    C11  C10   121.10  3.000
 AM5  N3    C11  C10   115.02  3.000
 AM5  HN3   N3   C14   114.32  3.000
 AM5  HN3   N3   C11   116.58  3.000
 AM5  C14   N3   C11   129.08  3.000
 AM5  C16   C14  C15   118.96  3.000
 AM5  C16   C14  N3    116.37  3.000
 AM5  C15   C14  N3    124.66  3.000
 AM5  H15   C15  C19   119.36  3.000
 AM5  H15   C15  C14   121.09  3.000
 AM5  C19   C15  C14   119.55  3.000
 AM5  H19   C19  C18   119.52  3.000
 AM5  H19   C19  C15   118.77  3.000
 AM5  C18   C19  C15   121.72  3.000
 AM5  H18   C18  C17   121.68  3.000
 AM5  H18   C18  C19   119.80  3.000
 AM5  C17   C18  C19   118.53  3.000
 AM5  C20   C17  C16   118.04  3.000
 AM5  C20   C17  C18   121.35  3.000
 AM5  C16   C17  C18   120.61  3.000
 AM5  H16   C16  C17   120.23  3.000
 AM5  H16   C16  C14   119.13  3.000
 AM5  C17   C16  C14   120.64  3.000
 AM5  F2    C20  F3    106.39  3.000
 AM5  F2    C20  F1    107.02  3.000
 AM5  F3    C20  F1    107.02  3.000
 AM5  F2    C20  C17   111.74  3.000
 AM5  F3    C20  C17   111.65  3.000
 AM5  F1    C20  C17   112.66  3.000
 AM5  H12   C12  C13   119.73  3.000
 AM5  H12   C12  C10   119.06  3.000
 AM5  C13   C12  C10   121.19  3.000
 AM5  C8    C13  C21   120.77  3.000
 AM5  C8    C13  C12   118.66  3.000
 AM5  C21   C13  C12   120.55  3.000
 AM5  C22   C21  C13   123.01  3.000
 AM5  C22   C21  C7    119.42  3.000
 AM5  C13   C21  C7    117.55  3.000
 AM5  H22B  C22  H22A  107.90  3.000
 AM5  H22B  C22  H22   107.94  3.000
 AM5  H22A  C22  H22   107.19  3.000
 AM5  H22B  C22  C21   110.25  3.000
 AM5  H22A  C22  C21   112.12  3.000
 AM5  H22   C22  C21   111.26  3.000
 AM5  C26   N1   C23   117.43  3.000
 AM5  H23   C23  C24   121.17  3.000
 AM5  H23   C23  N1    116.59  3.000
 AM5  C24   C23  N1    122.24  3.000
 AM5  N6    C24  C25   121.00  3.000
 AM5  N6    C24  C23   123.45  3.000
 AM5  C25   C24  C23   115.53  3.000
 AM5  H25   C25  N4    116.64  3.000
 AM5  H25   C25  C24   120.40  3.000
 AM5  N4    C25  C24   122.96  3.000
 AM5  C26   N4   C25   116.84  3.000
 AM5  N7    C26  N4    120.49  3.000
 AM5  N7    C26  N1    114.52  3.000
 AM5  N4    C26  N1    124.98  3.000
 AM5  HN6   N6   C8    118.12  3.000
 AM5  HN6   N6   C24   117.01  3.000
 AM5  C8    N6   C24   124.12  3.000
 AM5  O2    C8   N6    123.16  3.000
 AM5  O2    C8   C13   122.67  3.000
 AM5  N6    C8   C13   114.16  3.000
 AM5  HN7   N7   C5    115.25  3.000
 AM5  HN7   N7   C26   113.10  3.000
 AM5  C5    N7   C26   131.58  3.000
 AM5  H27   C27  C31   118.11  3.000
 AM5  H27   C27  C28   120.40  3.000
 AM5  C31   C27  C28   121.47  3.000
 AM5  N5    C28  C29   123.10  3.000
 AM5  N5    C28  C27   120.33  3.000
 AM5  C29   C28  C27   116.54  3.000
 AM5  H29   C29  C30   117.04  3.000
 AM5  H29   C29  C28   120.71  3.000
 AM5  C30   C29  C28   122.25  3.000
 AM5  H30   C30  C5    120.49  3.000
 AM5  H30   C30  C29   118.90  3.000
 AM5  C5    C30  C29   120.60  3.000
 AM5  C31   C5   C30   117.52  3.000
 AM5  C31   C5   N7    116.62  3.000
 AM5  C30   C5   N7    125.86  3.000
 AM5  H31   C31  C5    119.71  3.000
 AM5  H31   C31  C27   118.68  3.000
 AM5  C5    C31  C27   121.60  3.000
 AM5  H1A   C1   H1    107.19  3.000
 AM5  H1A   C1   C6    108.76  3.000
 AM5  H1    C1   C6    109.10  3.000
 AM5  H1A   C1   N2    109.32  3.000
 AM5  H1    C1   N2    111.69  3.000
 AM5  C6    C1   N2    110.68  3.000
 AM5  C2    N2   C3    111.69  3.000
 AM5  C2    N2   C1    111.81  3.000
 AM5  C3    N2   C1    109.66  3.000
 AM5  H3A   C3   H3    107.14  3.000
 AM5  H3A   C3   C4    108.97  3.000
 AM5  H3    C3   C4    108.56  3.000
 AM5  H3A   C3   N2    111.53  3.000
 AM5  H3    C3   N2    109.35  3.000
 AM5  C4    C3   N2    111.17  3.000
 AM5  H4A   C4   H4    107.47  3.000
 AM5  H4A   C4   N5    109.63  3.000
 AM5  H4    C4   N5    111.86  3.000
 AM5  H4A   C4   C3    107.99  3.000
 AM5  H4    C4   C3    109.34  3.000
 AM5  N5    C4   C3    110.43  3.000
 AM5  C6    N5   C4    111.49  3.000
 AM5  C6    N5   C28   117.19  3.000
 AM5  C4    N5   C28   117.75  3.000
 AM5  H6A   C6   H6    107.28  3.000
 AM5  H6A   C6   N5    110.70  3.000
 AM5  H6    C6   N5    110.40  3.000
 AM5  H6A   C6   C1    109.39  3.000
 AM5  H6    C6   C1    108.40  3.000
 AM5  N5    C6   C1    110.58  3.000
 AM5  H2B   C2   H2A   107.86  3.000
 AM5  H2B   C2   H2    107.71  3.000
 AM5  H2A   C2   H2    107.78  3.000
 AM5  H2B   C2   N2    110.05  3.000
 AM5  H2A   C2   N2    110.07  3.000
 AM5  H2    C2   N2    113.18  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
 AM5  CONST_01  C12  C10  C9   C7      0.00   0.0  0
 AM5  CONST_02  C12  C13  C21  C7      0.00   0.0  0
 AM5  CONST_03  C13  C21  C7   C9      0.00   0.0  0
 AM5  CONST_04  C13  C12  C10  C9      0.00   0.0  0
 AM5  CONST_05  C21  C7   C9   C10     0.00   0.0  0
 AM5  CONST_06  C21  C13  C12  C10     0.00   0.0  0
 AM5  CONST_07  C18  C19  C15  C14     0.00   0.0  0
 AM5  CONST_08  C18  C17  C16  C14     0.00   0.0  0
 AM5  CONST_09  C17  C16  C14  C15     0.00   0.0  0
 AM5  CONST_10  C17  C18  C19  C15     0.00   0.0  0
 AM5  CONST_11  C16  C14  C15  C19     0.00   0.0  0
 AM5  CONST_12  C16  C17  C18  C19     0.00   0.0  0
 AM5  CONST_13  C25  C24  C23  N1      0.00   0.0  0
 AM5  CONST_14  C25  N4   C26  N1      0.00   0.0  0
 AM5  CONST_15  N4   C26  N1   C23     0.00   0.0  0
 AM5  CONST_16  N4   C25  C24  C23     0.00   0.0  0
 AM5  CONST_17  C26  N1   C23  C24     0.00   0.0  0
 AM5  CONST_18  C26  N4   C25  C24     0.00   0.0  0
 AM5  CONST_19  C30  C29  C28  C27     0.00   0.0  0
 AM5  CONST_20  C30  C5   C31  C27     0.00   0.0  0
 AM5  CONST_21  C5   C31  C27  C28     0.00   0.0  0
 AM5  CONST_22  C5   C30  C29  C28     0.00   0.0  0
 AM5  CONST_23  C31  C27  C28  C29     0.00   0.0  0
 AM5  CONST_24  C31  C5   C30  C29     0.00   0.0  0
 AM5  CONST_25  N5   C28  C29  C30   180.00   0.0  0
 AM5  CONST_26  N5   C28  C27  C31   180.00   0.0  0
 AM5  CONST_27  C11  C10  C9   C7    180.00   0.0  0
 AM5  CONST_28  C8   C13  C21  C7    180.00   0.0  0
 AM5  CONST_29  C22  C21  C7   C9    180.00   0.0  0
 AM5  CONST_30  C8   C13  C12  C10   180.00   0.0  0
 AM5  CONST_31  C13  C12  C10  C11   180.00   0.0  0
 AM5  CONST_32  C19  C15  C14  N3    180.00   0.0  0
 AM5  CONST_33  C17  C16  C14  N3    180.00   0.0  0
 AM5  CONST_34  C20  C17  C16  C14   180.00   0.0  0
 AM5  CONST_35  C20  C17  C18  C19   180.00   0.0  0
 AM5  CONST_36  C22  C21  C13  C12   180.00   0.0  0
 AM5  CONST_37  N6   C24  C23  N1    180.00   0.0  0
 AM5  CONST_38  N7   C26  N1   C23   180.00   0.0  0
 AM5  CONST_39  N7   C26  N4   C25   180.00   0.0  0
 AM5  CONST_40  N6   C24  C25  N4    180.00   0.0  0
 AM5  CONST_41  C29  C30  C5   N7    180.00   0.0  0
 AM5  CONST_42  C27  C31  C5   N7    180.00   0.0  0
 AM5  CONST_43  H12  C12  C10  C9    180.00   0.0  0
 AM5  CONST_44  H7   C7   C9   C10   180.00   0.0  0
 AM5  CONST_45  H19  C19  C15  C14   180.00   0.0  0
 AM5  CONST_46  H16  C16  C14  C15   180.00   0.0  0
 AM5  CONST_47  H18  C18  C19  C15   180.00   0.0  0
 AM5  CONST_48  H15  C15  C19  C18   180.00   0.0  0
 AM5  CONST_49  H9   C9   C10  C12   180.00   0.0  0
 AM5  CONST_50  H25  C25  C24  C23   180.00   0.0  0
 AM5  CONST_51  H23  C23  C24  C25   180.00   0.0  0
 AM5  CONST_52  H29  C29  C28  C27   180.00   0.0  0
 AM5  CONST_53  H31  C31  C27  C28   180.00   0.0  0
 AM5  CONST_54  H30  C30  C29  C28   180.00   0.0  0
 AM5  CONST_55  H27  C27  C28  C29   180.00   0.0  0
 AM5  CONST_56  C14  N3   C11  C10   180.00   0.0  0
 AM5  CONST_57  C24  N6   C8   C13   180.00   0.0  0
 AM5  CONST_58  C15  C14  N3   C11     0.00   0.0  0
 AM5  CONST_59  C16  C14  N3   C11   180.00   0.0  0
 AM5  CONST_62  HN3  N3   C14  C15   180.00   0.0  0
 AM5  CONST_64  O1   C11  N3   C14     0.00   0.0  0
 AM5  CONST_65  O2   C8   N6   C24     0.00   0.0  0
 AM5  Var_01    C4   N5   C28  C27   173.34  30.0  2
 AM5  Var_02    C3   C4   N5   C28  -165.36  30.0  1
 AM5  Var_03    C1   C6   N5   C28   164.64  30.0  1
 AM5  Var_04    C4   C3   N2   C1     58.47  30.0  1
 AM5  Var_05    N5   C6   C1   N2     57.19  30.0  1
 AM5  Var_06    N5   C4   C3   N2    -56.74  30.0  1
 AM5  Var_07    C6   C1   N2   C3    -58.58  30.0  1
 AM5  Var_08    C5   N7   C26  N1    176.82  30.0  2
 AM5  Var_09    C30  C5   N7   C26     3.12  30.0  2
 AM5  Var_10    N3   C11  C10  C9    -26.05  30.0  2
 AM5  Var_11    F1   C20  C17  C18    -2.87  30.0  2
 AM5  Var_12    N6   C8   C13  C12    47.56  30.0  2
 AM5  Var_13    H22  C22  C21  C7    106.69  30.0  2
 AM5  Var_14    H2   C2   N2   C1     62.46  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
 AM5  plan-1  C7   0.020
 AM5  plan-1  C9   0.020
 AM5  plan-1  C10  0.020
 AM5  plan-1  C11  0.020
 AM5  plan-1  C12  0.020
 AM5  plan-1  C13  0.020
 AM5  plan-1  C21  0.020
 AM5  plan-1  C22  0.020
 AM5  plan-1  C8   0.020
 AM5  plan-1  H7   0.020
 AM5  plan-1  H9   0.020
 AM5  plan-1  H12  0.020
 AM5  plan-2  N3   0.020
 AM5  plan-2  C14  0.020
 AM5  plan-2  C15  0.020
 AM5  plan-2  C19  0.020
 AM5  plan-2  C18  0.020
 AM5  plan-2  C17  0.020
 AM5  plan-2  C16  0.020
 AM5  plan-2  C20  0.020
 AM5  plan-2  H15  0.020
 AM5  plan-2  H19  0.020
 AM5  plan-2  H18  0.020
 AM5  plan-2  H16  0.020
 AM5  plan-3  N1   0.020
 AM5  plan-3  C23  0.020
 AM5  plan-3  C24  0.020
 AM5  plan-3  C25  0.020
 AM5  plan-3  N4   0.020
 AM5  plan-3  C26  0.020
 AM5  plan-3  N6   0.020
 AM5  plan-3  N7   0.020
 AM5  plan-3  H23  0.020
 AM5  plan-3  H25  0.020
 AM5  plan-4  N7   0.020
 AM5  plan-4  C27  0.020
 AM5  plan-4  C28  0.020
 AM5  plan-4  C29  0.020
 AM5  plan-4  C30  0.020
 AM5  plan-4  C5   0.020
 AM5  plan-4  C31  0.020
 AM5  plan-4  N5   0.020
 AM5  plan-4  H27  0.020
 AM5  plan-4  H29  0.020
 AM5  plan-4  H30  0.020
 AM5  plan-4  H31  0.020
 AM5  plan-5  C10  0.020
 AM5  plan-5  C11  0.020
 AM5  plan-5  N3   0.020
 AM5  plan-5  C14  0.020
 AM5  plan-5  O1   0.020
 AM5  plan-5  HN3  0.020
 AM5  plan-6  C13  0.020
 AM5  plan-6  C24  0.020
 AM5  plan-6  N6   0.020
 AM5  plan-6  C8   0.020
 AM5  plan-6  O2   0.020
 AM5  plan-6  HN6  0.020

