# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 16:26:32 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(c5C)C(F)(F)F)ccc4C)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
 AM6  AM6  2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide  ligand  76  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AM6
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
 AM6  C9    C  CR16  0  -0.287   -4.7051   4.3858  -1.8087
 AM6  C10   C  CR16  0  -0.326   -5.5086   3.3174  -1.4570
 AM6  C11   C  CR6   0   0.378   -5.0219   2.3100  -0.6269
 AM6  N3    N  NH1   0  -0.734   -5.8936   1.2604  -0.3179
 AM6  C7    C  C     0   0.477   -5.7182   0.2278   0.5405
 AM6  C14   C  CR6   0  -0.081   -6.9248  -0.6518   0.6764
 AM6  C15   C  CR16  0  -0.245   -8.1097  -0.0629   1.1058
 AM6  C19   C  CR16  0  -0.247   -9.2272  -0.8387   1.3504
 AM6  C18   C  CR16  0  -0.278   -9.1564  -2.2072   1.1614
 AM6  C17   C  CR6   0  -0.239   -7.9777  -2.7985   0.7190
 AM6  C16   C  CR6   0   0.100   -6.8332  -2.0312   0.4558
 AM6  C20   C  CT    0   1.058   -7.9630  -4.2884   0.5225
 AM6  F1    F  F     0  -0.300   -9.0751  -4.8725   0.9786
 AM6  F3    F  F     0  -0.315   -7.8616  -4.6296  -0.7719
 AM6  F2    F  F     0  -0.313   -6.9396  -4.8738   1.1596
 AM6  C12   C  CR16  0  -0.343   -3.7097   2.4006  -0.1712
 AM6  C13   C  CR6   0  -0.072   -2.9139   3.4876  -0.5281
 AM6  C21   C  CR6   0   0.080   -3.3962   4.5112  -1.3501
 AM6  C22   C  CH3   0  -0.728   -2.5724   5.6945  -1.7687
 AM6  N1    N  N     0  -0.455    2.2155   2.4382   1.9549
 AM6  C23   C  CR16  0  -0.029    0.9729   2.6492   1.5760
 AM6  C24   C  CR6   0   0.192    0.4828   2.1974   0.3508
 AM6  C25   C  CR16  0  -0.034    1.3887   1.5020  -0.4326
 AM6  N4    N  N     0  -0.456    2.6343   1.2648  -0.0568
 AM6  C26   C  CR6   0   0.600    3.0072   1.7469   1.1242
 AM6  N6    N  NH1   0  -0.741   -0.8375   2.3802  -0.0768
 AM6  C8    C  C     0   0.488   -1.5250   3.5466   0.0223
 AM6  O2    O  O     0  -0.454   -1.0567   4.5512   0.5263
 AM6  N7    N  NH1   0  -0.767    4.2702   1.5490   1.5796
 AM6  O1    O  O     0  -0.448   -4.7017   0.0201   1.1776
 AM6  C27   C  CH3   0  -0.751   -5.5492  -2.6338  -0.0504
 AM6  C28   C  CR16  0  -0.313    7.5975   0.0261   1.4177
 AM6  C29   C  CR6   0   0.343    7.6597  -0.5396   0.1359
 AM6  C30   C  CR16  0  -0.344    6.5335  -0.3823  -0.6721
 AM6  C31   C  CR16  0  -0.303    5.4020   0.3033  -0.2422
 AM6  C5    C  CR6   0   0.334    5.3470   0.8465   1.0377
 AM6  C32   C  CR16  0  -0.340    6.4728   0.6920   1.8561
 AM6  C1    C  CH2   0  -0.324   10.7527  -2.6263   0.1805
 AM6  N2    N  NT    0  -0.401   10.8600  -3.0353  -1.2072
 AM6  C3    C  CH2   0  -0.321   10.3044  -1.9974  -2.0534
 AM6  C4    C  CH2   0  -0.320    8.8828  -1.5859  -1.6856
 AM6  N5    N  NT    0  -0.511    8.8227  -1.1910  -0.2901
 AM6  C6    C  CH2   0  -0.313    9.3426  -2.2278   0.5977
 AM6  H9    H  HCR6  0   0.261   -5.1115   5.1478  -2.4622
 AM6  H10   H  HCR6  0   0.278   -6.5237   3.2666  -1.8330
 AM6  HN3   H  HNH1  0   0.426   -6.7772   1.2867  -0.8056
 AM6  H15   H  HCR6  0   0.280   -8.1545   1.0067   1.2687
 AM6  H19   H  HCR6  0   0.274  -10.1462  -0.3848   1.6933
 AM6  H18   H  HCR6  0   0.277  -10.0325  -2.8061   1.3643
 AM6  H12   H  HCR6  0   0.294   -3.3078   1.6366   0.4749
 AM6  H22   H  HCH3  0   0.252   -2.4304   6.3965  -0.9473
 AM6  H22A  H  HCH3  0   0.244   -1.5822   5.4046  -2.1200
 AM6  H22B  H  HCH3  0   0.244   -3.0669   6.2289  -2.5789
 AM6  H23   H  HCR6  0   0.285    0.3404   3.1871   2.2712
 AM6  H25   H  HCR6  0   0.285    1.0899   1.1106  -1.4004
 AM6  HN6   H  HNH1  0   0.420   -1.2404   1.6420  -0.6340
 AM6  HN7   H  HNH1  0   0.407    4.4290   1.9400   2.4960
 AM6  H27   H  HCH3  0   0.267   -4.9291  -2.9864   0.7742
 AM6  H27A  H  HCH3  0   0.254   -5.7172  -3.4713  -0.7210
 AM6  H27B  H  HCH3  0   0.258   -4.9628  -1.9088  -0.6083
 AM6  H28   H  HCR6  0   0.262    8.4477  -0.0396   2.0841
 AM6  H30   H  HCR6  0   0.264    6.5091  -0.7982  -1.6699
 AM6  H31   H  HCR6  0   0.280    4.5632   0.3923  -0.9126
 AM6  H32   H  HCR6  0   0.264    6.4711   1.1138   2.8550
 AM6  H1    H  HCH2  0   0.240   11.1066  -3.4326   0.8269
 AM6  H1A   H  HCH2  0   0.233   11.4179  -1.7707   0.3391
 AM6  H3    H  HCH2  0   0.232   10.9487  -1.1148  -1.9812
 AM6  H3A   H  HCH2  0   0.240   10.3252  -2.3261  -3.0948
 AM6  H4    H  HCH2  0   0.250    8.6012  -0.7381  -2.3129
 AM6  H4A   H  HCH2  0   0.210    8.1757  -2.3997  -1.9128
 AM6  H6    H  HCH2  0   0.214    8.6786  -3.1054   0.6000
 AM6  H6A   H  HCH2  0   0.252    9.3794  -1.8600   1.6221
 AM6  H2    H  HCH3  0   0.200    9.2467  -4.4755  -1.2883
 AM6  H2A   H  HCH3  0   0.232   10.5045  -4.6170  -2.5161
 AM6  H2B   H  HCH3  0   0.233   10.8419  -5.0894  -0.8547
 AM6  C2    C  CH3   0  -0.528   10.3229  -4.3548  -1.4724

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
 AM6  C9   C10   aromatic  1.382  0.020  1.382
 AM6  C9   C21   aromatic  1.393  0.020  1.393
 AM6  C10  C11   aromatic  1.393  0.020  1.393
 AM6  C11  N3    single    1.399  0.020  1.399
 AM6  C11  C12   aromatic  1.392  0.020  1.392
 AM6  N3   C7    single    1.354  0.020  1.354
 AM6  C7   C14   single    1.499  0.020  1.499
 AM6  C7   O1    double    1.218  0.020  1.218
 AM6  C14  C15   aromatic  1.391  0.020  1.391
 AM6  C14  C16   aromatic  1.400  0.020  1.400
 AM6  C15  C19   aromatic  1.382  0.020  1.382
 AM6  C19  C18   aromatic  1.383  0.020  1.383
 AM6  C18  C17   aromatic  1.391  0.020  1.391
 AM6  C17  C16   aromatic  1.403  0.020  1.403
 AM6  C17  C20   single    1.503  0.020  1.503
 AM6  C16  C27   single    1.506  0.020  1.506
 AM6  C20  F1    single    1.336  0.020  1.336
 AM6  C20  F3    single    1.343  0.020  1.343
 AM6  C20  F2    single    1.340  0.020  1.340
 AM6  C12  C13   aromatic  1.394  0.020  1.394
 AM6  C13  C21   aromatic  1.399  0.020  1.399
 AM6  C13  C8    single    1.495  0.020  1.495
 AM6  C21  C22   single    1.501  0.020  1.501
 AM6  N1   C23   aromatic  1.316  0.020  1.316
 AM6  N1   C26   aromatic  1.340  0.020  1.340
 AM6  C23  C24   aromatic  1.395  0.020  1.395
 AM6  C24  C25   aromatic  1.385  0.020  1.385
 AM6  C24  N6    single    1.400  0.020  1.400
 AM6  C25  N4    aromatic  1.323  0.020  1.323
 AM6  N4   C26   aromatic  1.329  0.020  1.329
 AM6  C26  N7    single    1.357  0.020  1.357
 AM6  N6   C8    single    1.358  0.020  1.358
 AM6  C8   O2    double    1.218  0.020  1.218
 AM6  N7   C5    single    1.395  0.020  1.395
 AM6  C28  C29   aromatic  1.402  0.020  1.402
 AM6  C28  C32   aromatic  1.379  0.020  1.379
 AM6  C29  C30   aromatic  1.395  0.020  1.395
 AM6  C29  N5    single    1.399  0.020  1.399
 AM6  C30  C31   aromatic  1.391  0.020  1.391
 AM6  C31  C5    aromatic  1.392  0.020  1.392
 AM6  C5   C32   aromatic  1.400  0.020  1.400
 AM6  C1   N2    single    1.451  0.020  1.451
 AM6  C1   C6    single    1.524  0.020  1.524
 AM6  N2   C3    single    1.450  0.020  1.450
 AM6  N2   C2    single    1.449  0.020  1.449
 AM6  C3   C4    single    1.525  0.020  1.525
 AM6  C4   N5    single    1.451  0.020  1.451
 AM6  N5   C6    single    1.461  0.020  1.461
 AM6  C9   H9    single    0.930  0.020  1.080
 AM6  C10  H10   single    0.930  0.020  1.080
 AM6  N3   HN3   single    0.860  0.020  1.020
 AM6  C15  H15   single    0.930  0.020  1.080
 AM6  C19  H19   single    0.930  0.020  1.080
 AM6  C18  H18   single    0.930  0.020  1.080
 AM6  C12  H12   single    0.930  0.020  1.080
 AM6  C22  H22   single    0.970  0.020  1.090
 AM6  C22  H22A  single    0.970  0.020  1.090
 AM6  C22  H22B  single    0.970  0.020  1.090
 AM6  C23  H23   single    0.930  0.020  1.080
 AM6  C25  H25   single    0.930  0.020  1.080
 AM6  N6   HN6   single    0.860  0.020  1.020
 AM6  N7   HN7   single    0.860  0.020  1.020
 AM6  C27  H27   single    0.970  0.020  1.090
 AM6  C27  H27A  single    0.970  0.020  1.090
 AM6  C27  H27B  single    0.970  0.020  1.090
 AM6  C28  H28   single    0.930  0.020  1.080
 AM6  C30  H30   single    0.930  0.020  1.080
 AM6  C31  H31   single    0.930  0.020  1.080
 AM6  C32  H32   single    0.930  0.020  1.080
 AM6  C1   H1    single    0.970  0.020  1.090
 AM6  C1   H1A   single    0.970  0.020  1.090
 AM6  C3   H3    single    0.970  0.020  1.090
 AM6  C3   H3A   single    0.970  0.020  1.090
 AM6  C4   H4    single    0.970  0.020  1.090
 AM6  C4   H4A   single    0.970  0.020  1.090
 AM6  C6   H6    single    0.970  0.020  1.090
 AM6  C6   H6A   single    0.970  0.020  1.090
 AM6  C2   H2    single    0.970  0.020  1.090
 AM6  C2   H2A   single    0.970  0.020  1.090
 AM6  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
 AM6  H9    C9   C21   119.22  3.000
 AM6  H9    C9   C10   118.64  3.000
 AM6  C21   C9   C10   122.15  3.000
 AM6  H10   C10  C11   120.00  3.000
 AM6  H10   C10  C9    119.50  3.000
 AM6  C11   C10  C9    120.49  3.000
 AM6  C12   C11  N3    124.33  3.000
 AM6  C12   C11  C10   118.51  3.000
 AM6  N3    C11  C10   117.16  3.000
 AM6  HN3   N3   C7    116.07  3.000
 AM6  HN3   N3   C11   114.78  3.000
 AM6  C7    N3   C11   129.15  3.000
 AM6  O1    C7   C14   121.63  3.000
 AM6  O1    C7   N3    124.74  3.000
 AM6  C14   C7   N3    113.61  3.000
 AM6  C16   C14  C15   121.43  3.000
 AM6  C16   C14  C7    120.74  3.000
 AM6  C15   C14  C7    117.72  3.000
 AM6  H15   C15  C19   119.62  3.000
 AM6  H15   C15  C14   119.99  3.000
 AM6  C19   C15  C14   120.38  3.000
 AM6  H19   C19  C18   120.16  3.000
 AM6  H19   C19  C15   120.52  3.000
 AM6  C18   C19  C15   119.32  3.000
 AM6  H18   C18  C17   120.74  3.000
 AM6  H18   C18  C19   118.76  3.000
 AM6  C17   C18  C19   120.50  3.000
 AM6  C20   C17  C16   120.65  3.000
 AM6  C20   C17  C18   118.12  3.000
 AM6  C16   C17  C18   121.23  3.000
 AM6  C27   C16  C17   122.67  3.000
 AM6  C27   C16  C14   120.20  3.000
 AM6  C17   C16  C14   117.13  3.000
 AM6  F2    C20  F3    106.84  3.000
 AM6  F2    C20  F1    106.40  3.000
 AM6  F3    C20  F1    106.31  3.000
 AM6  F2    C20  C17   112.24  3.000
 AM6  F3    C20  C17   112.26  3.000
 AM6  F1    C20  C17   112.37  3.000
 AM6  H12   C12  C13   119.56  3.000
 AM6  H12   C12  C11   120.09  3.000
 AM6  C13   C12  C11   120.34  3.000
 AM6  C8    C13  C21   120.52  3.000
 AM6  C8    C13  C12   117.84  3.000
 AM6  C21   C13  C12   121.63  3.000
 AM6  C22   C21  C13   123.47  3.000
 AM6  C22   C21  C9    119.66  3.000
 AM6  C13   C21  C9    116.86  3.000
 AM6  H22B  C22  H22A  107.65  3.000
 AM6  H22B  C22  H22   107.68  3.000
 AM6  H22A  C22  H22   107.21  3.000
 AM6  H22B  C22  C21   110.18  3.000
 AM6  H22A  C22  C21   112.25  3.000
 AM6  H22   C22  C21   111.66  3.000
 AM6  C26   N1   C23   117.53  3.000
 AM6  H23   C23  C24   121.30  3.000
 AM6  H23   C23  N1    116.51  3.000
 AM6  C24   C23  N1    122.19  3.000
 AM6  N6    C24  C25   120.64  3.000
 AM6  N6    C24  C23   123.88  3.000
 AM6  C25   C24  C23   115.45  3.000
 AM6  H25   C25  N4    116.60  3.000
 AM6  H25   C25  C24   120.34  3.000
 AM6  N4    C25  C24   123.05  3.000
 AM6  C26   N4   C25   116.86  3.000
 AM6  N7    C26  N4    120.43  3.000
 AM6  N7    C26  N1    114.66  3.000
 AM6  N4    C26  N1    124.91  3.000
 AM6  HN6   N6   C8    117.82  3.000
 AM6  HN6   N6   C24   116.73  3.000
 AM6  C8    N6   C24   124.58  3.000
 AM6  O2    C8   N6    122.98  3.000
 AM6  O2    C8   C13   122.84  3.000
 AM6  N6    C8   C13   114.18  3.000
 AM6  HN7   N7   C5    115.24  3.000
 AM6  HN7   N7   C26   113.25  3.000
 AM6  C5    N7   C26   131.40  3.000
 AM6  H27B  C27  H27A  106.32  3.000
 AM6  H27B  C27  H27   107.29  3.000
 AM6  H27A  C27  H27   107.80  3.000
 AM6  H27B  C27  C16   111.45  3.000
 AM6  H27A  C27  C16   112.59  3.000
 AM6  H27   C27  C16   111.10  3.000
 AM6  H28   C28  C32   118.32  3.000
 AM6  H28   C28  C29   120.23  3.000
 AM6  C32   C28  C29   121.44  3.000
 AM6  N5    C29  C30   123.17  3.000
 AM6  N5    C29  C28   120.19  3.000
 AM6  C30   C29  C28   116.62  3.000
 AM6  H30   C30  C31   117.15  3.000
 AM6  H30   C30  C29   120.62  3.000
 AM6  C31   C30  C29   122.22  3.000
 AM6  H31   C31  C5    120.62  3.000
 AM6  H31   C31  C30   118.80  3.000
 AM6  C5    C31  C30   120.58  3.000
 AM6  C32   C5   C31   117.57  3.000
 AM6  C32   C5   N7    116.68  3.000
 AM6  C31   C5   N7    125.75  3.000
 AM6  H32   C32  C5    119.62  3.000
 AM6  H32   C32  C28   118.83  3.000
 AM6  C5    C32  C28   121.55  3.000
 AM6  H1A   C1   H1    107.10  3.000
 AM6  H1A   C1   C6    108.55  3.000
 AM6  H1    C1   C6    109.32  3.000
 AM6  H1A   C1   N2    108.29  3.000
 AM6  H1    C1   N2    109.51  3.000
 AM6  C6    C1   N2    113.84  3.000
 AM6  C2    N2   C3    113.77  3.000
 AM6  C2    N2   C1    113.85  3.000
 AM6  C3    N2   C1    109.16  3.000
 AM6  H3A   C3   H3    107.11  3.000
 AM6  H3A   C3   C4    109.21  3.000
 AM6  H3    C3   C4    108.37  3.000
 AM6  H3A   C3   N2    109.49  3.000
 AM6  H3    C3   N2    108.24  3.000
 AM6  C4    C3   N2    114.18  3.000
 AM6  H4A   C4   H4    106.83  3.000
 AM6  H4A   C4   N5    111.88  3.000
 AM6  H4    C4   N5    109.30  3.000
 AM6  H4A   C4   C3    110.44  3.000
 AM6  H4    C4   C3    108.14  3.000
 AM6  N5    C4   C3    110.12  3.000
 AM6  C6    N5   C4    112.12  3.000
 AM6  C6    N5   C29   116.18  3.000
 AM6  C4    N5   C29   116.98  3.000
 AM6  H6A   C6   H6    106.73  3.000
 AM6  H6A   C6   N5    110.13  3.000
 AM6  H6    C6   N5    110.64  3.000
 AM6  H6A   C6   C1    108.34  3.000
 AM6  H6    C6   C1    110.51  3.000
 AM6  N5    C6   C1    110.40  3.000
 AM6  H2B   C2   H2A   107.49  3.000
 AM6  H2B   C2   H2    107.28  3.000
 AM6  H2A   C2   H2    107.27  3.000
 AM6  H2B   C2   N2    109.46  3.000
 AM6  H2A   C2   N2    109.40  3.000
 AM6  H2    C2   N2    115.63  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
 AM6  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 AM6  CONST_02  C12  C13  C21  C9      0.00   0.0  0
 AM6  CONST_03  C13  C21  C9   C10     0.00   0.0  0
 AM6  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 AM6  CONST_05  C21  C9   C10  C11     0.00   0.0  0
 AM6  CONST_06  C21  C13  C12  C11     0.00   0.0  0
 AM6  CONST_07  C18  C19  C15  C14     0.00   0.0  0
 AM6  CONST_08  C18  C17  C16  C14     0.00   0.0  0
 AM6  CONST_09  C17  C16  C14  C15     0.00   0.0  0
 AM6  CONST_10  C17  C18  C19  C15     0.00   0.0  0
 AM6  CONST_11  C16  C14  C15  C19     0.00   0.0  0
 AM6  CONST_12  C16  C17  C18  C19     0.00   0.0  0
 AM6  CONST_13  C25  C24  C23  N1      0.00   0.0  0
 AM6  CONST_14  C25  N4   C26  N1      0.00   0.0  0
 AM6  CONST_15  N4   C26  N1   C23     0.00   0.0  0
 AM6  CONST_16  N4   C25  C24  C23     0.00   0.0  0
 AM6  CONST_17  C26  N1   C23  C24     0.00   0.0  0
 AM6  CONST_18  C26  N4   C25  C24     0.00   0.0  0
 AM6  CONST_19  C31  C30  C29  C28     0.00   0.0  0
 AM6  CONST_20  C31  C5   C32  C28     0.00   0.0  0
 AM6  CONST_21  C5   C32  C28  C29     0.00   0.0  0
 AM6  CONST_22  C5   C31  C30  C29     0.00   0.0  0
 AM6  CONST_23  C32  C28  C29  C30     0.00   0.0  0
 AM6  CONST_24  C32  C5   C31  C30     0.00   0.0  0
 AM6  CONST_25  N5   C29  C30  C31   180.00   0.0  0
 AM6  CONST_26  N5   C29  C28  C32   180.00   0.0  0
 AM6  CONST_27  N3   C11  C10  C9    180.00   0.0  0
 AM6  CONST_28  C8   C13  C21  C9    180.00   0.0  0
 AM6  CONST_29  C22  C21  C9   C10   180.00   0.0  0
 AM6  CONST_30  C8   C13  C12  C11   180.00   0.0  0
 AM6  CONST_31  C13  C12  C11  N3    180.00   0.0  0
 AM6  CONST_32  C19  C15  C14  C7    180.00   0.0  0
 AM6  CONST_33  C17  C16  C14  C7    180.00   0.0  0
 AM6  CONST_34  C20  C17  C16  C14   180.00   0.0  0
 AM6  CONST_35  C27  C16  C14  C15   180.00   0.0  0
 AM6  CONST_36  C20  C17  C18  C19   180.00   0.0  0
 AM6  CONST_37  C27  C16  C17  C18   180.00   0.0  0
 AM6  CONST_38  C22  C21  C13  C12   180.00   0.0  0
 AM6  CONST_39  N6   C24  C23  N1    180.00   0.0  0
 AM6  CONST_40  N7   C26  N1   C23   180.00   0.0  0
 AM6  CONST_41  N7   C26  N4   C25   180.00   0.0  0
 AM6  CONST_42  N6   C24  C25  N4    180.00   0.0  0
 AM6  CONST_43  C30  C31  C5   N7    180.00   0.0  0
 AM6  CONST_44  C28  C32  C5   N7    180.00   0.0  0
 AM6  CONST_45  H12  C12  C11  C10   180.00   0.0  0
 AM6  CONST_46  H9   C9   C10  C11   180.00   0.0  0
 AM6  CONST_47  H19  C19  C15  C14   180.00   0.0  0
 AM6  CONST_48  H18  C18  C19  C15   180.00   0.0  0
 AM6  CONST_49  H15  C15  C19  C18   180.00   0.0  0
 AM6  CONST_50  H10  C10  C11  C12   180.00   0.0  0
 AM6  CONST_51  H25  C25  C24  C23   180.00   0.0  0
 AM6  CONST_52  H23  C23  C24  C25   180.00   0.0  0
 AM6  CONST_53  H30  C30  C29  C28   180.00   0.0  0
 AM6  CONST_54  H32  C32  C28  C29   180.00   0.0  0
 AM6  CONST_55  H31  C31  C30  C29   180.00   0.0  0
 AM6  CONST_56  H28  C28  C29  C30   180.00   0.0  0
 AM6  CONST_57  C14  C7   N3   C11   180.00   0.0  0
 AM6  CONST_58  C24  N6   C8   C13   180.00   0.0  0
 AM6  CONST_59  C7   N3   C11  C10   180.00   0.0  0
 AM6  CONST_60  C12  C11  N3   C7      0.00   0.0  0
 AM6  CONST_63  HN3  N3   C11  C10     0.00   0.0  0
 AM6  CONST_65  O1   C7   N3   C11     0.00   0.0  0
 AM6  CONST_66  O2   C8   N6   C24     0.00   0.0  0
 AM6  Var_01    C4   N5   C29  C28  -171.65  30.0  2
 AM6  Var_02    C3   C4   N5   C29   167.74  30.0  1
 AM6  Var_03    C1   C6   N5   C29  -167.28  30.0  1
 AM6  Var_04    C4   C3   N2   C1    -53.70  30.0  1
 AM6  Var_05    N5   C6   C1   N2    -54.66  30.0  1
 AM6  Var_06    N5   C4   C3   N2     55.00  30.0  1
 AM6  Var_07    C6   C1   N2   C3     53.44  30.0  1
 AM6  Var_08    C5   N7   C26  N1    177.14  30.0  2
 AM6  Var_09    C31  C5   N7   C26     8.91  30.0  2
 AM6  Var_10    C15  C14  C7   N3    -58.50  30.0  2
 AM6  Var_11    F1   C20  C17  C18    -8.19  30.0  2
 AM6  Var_12    N6   C8   C13  C12    46.67  30.0  2
 AM6  Var_13    H22  C22  C21  C9    107.74  30.0  2
 AM6  Var_14    H27  C27  C16  C14    93.95  30.0  2
 AM6  Var_15    H2   C2   N2   C1     62.81  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
 AM6  plan-1  C9   0.020
 AM6  plan-1  C10  0.020
 AM6  plan-1  C11  0.020
 AM6  plan-1  N3   0.020
 AM6  plan-1  C12  0.020
 AM6  plan-1  C13  0.020
 AM6  plan-1  C21  0.020
 AM6  plan-1  C22  0.020
 AM6  plan-1  C8   0.020
 AM6  plan-1  H9   0.020
 AM6  plan-1  H10  0.020
 AM6  plan-1  H12  0.020
 AM6  plan-2  C7   0.020
 AM6  plan-2  C14  0.020
 AM6  plan-2  C15  0.020
 AM6  plan-2  C19  0.020
 AM6  plan-2  C18  0.020
 AM6  plan-2  C17  0.020
 AM6  plan-2  C16  0.020
 AM6  plan-2  C20  0.020
 AM6  plan-2  C27  0.020
 AM6  plan-2  H15  0.020
 AM6  plan-2  H19  0.020
 AM6  plan-2  H18  0.020
 AM6  plan-3  N1   0.020
 AM6  plan-3  C23  0.020
 AM6  plan-3  C24  0.020
 AM6  plan-3  C25  0.020
 AM6  plan-3  N4   0.020
 AM6  plan-3  C26  0.020
 AM6  plan-3  N6   0.020
 AM6  plan-3  N7   0.020
 AM6  plan-3  H23  0.020
 AM6  plan-3  H25  0.020
 AM6  plan-4  N7   0.020
 AM6  plan-4  C28  0.020
 AM6  plan-4  C29  0.020
 AM6  plan-4  C30  0.020
 AM6  plan-4  C31  0.020
 AM6  plan-4  C5   0.020
 AM6  plan-4  C32  0.020
 AM6  plan-4  N5   0.020
 AM6  plan-4  H28  0.020
 AM6  plan-4  H30  0.020
 AM6  plan-4  H31  0.020
 AM6  plan-4  H32  0.020
 AM6  plan-5  C11  0.020
 AM6  plan-5  N3   0.020
 AM6  plan-5  C7   0.020
 AM6  plan-5  C14  0.020
 AM6  plan-5  O1   0.020
 AM6  plan-5  HN3  0.020
 AM6  plan-6  C13  0.020
 AM6  plan-6  C24  0.020
 AM6  plan-6  N6   0.020
 AM6  plan-6  C8   0.020
 AM6  plan-6  O2   0.020
 AM6  plan-6  HN6  0.020

