# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 12:11:49 2022
#   Inital geometry file: a 155 line input string
#   Ligand name: 1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
#
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
 53D  53D  "1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide"  ligand  66  32  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_53D
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
 53D  C5    C  CR6   0  -0.361  -2.4571  -5.6610  -0.9059
 53D  C2    C  CR66  0   0.418  -1.3592  -3.0750  -0.7359
 53D  C7    C  CR16  0  -0.449  -0.8346  -1.7779  -0.7208
 53D  N14   N  NT    0  -0.503  -0.9407   0.5286   0.0523
 53D  C13   C  CH2   0  -0.479   1.7556  -3.5708  -1.3481
 53D  C8    C  CR6   0   0.233  -1.4600  -0.7493  -0.0276
 53D  C4    C  CR6   0   0.449  -3.1606  -4.6929  -0.0986
 53D  C3    C  CR66  0  -0.107  -2.5568  -3.3631  -0.0729
 53D  C21   C  CH3   0  -0.668   1.6902   4.2851  -1.7788
 53D  C18   C  CH2   0  -0.328  -1.2388   2.9482   0.1724
 53D  N17   N  NT    0  -0.404   0.1479   3.2028  -0.1710
 53D  C16   C  CH2   0  -0.326   0.9487   2.0578   0.2217
 53D  C19   C  CH2   0  -0.325  -1.7797   1.6428  -0.3939
 53D  C15   C  CH2   0  -0.329   0.4496   0.7233  -0.3278
 53D  C12   C  CH2   0  -0.512   1.6000  -4.8452  -2.1135
 53D  C28   C  CH3   0  -0.521  -8.1836  -8.2551  -0.2321
 53D  C29   C  CH3   0  -0.514  -7.8560  -5.9077  -0.4912
 53D  N27   N  NT    0  -0.405  -7.2356  -7.2127  -0.5595
 53D  C26   C  CH2   0  -0.275  -6.6041  -7.4256  -1.8480
 53D  C25   C  CH2   0  -0.477  -5.6787  -8.6369  -1.8836
 53D  C24   C  CH2   0  -0.292  -4.7018  -8.6855  -0.7107
 53D  C11   C  CH1   0  -0.136   0.5097  -3.8261  -2.1345
 53D  C22   C  C     0   0.558  -2.9175  -7.0597  -1.1510
 53D  O4    O  O     0  -0.483  -4.2040  -4.9236   0.5257
 53D  C6    C  CR16  0   0.041  -1.2904  -5.2985  -1.5198
 53D  N1    N  NR6   0  -0.550  -0.7222  -4.0903  -1.4323
 53D  C10   C  CR16  0  -0.473  -3.1872  -2.3313   0.6366
 53D  C9    C  CR6   0   0.531  -2.6450  -1.0838   0.6655
 53D  H7    H  HCR6  0   0.315   0.0660  -1.5629  -1.2741
 53D  H132  H  HCH2  0   0.273   1.6823  -3.6288  -0.2697
 53D  H131  H  HCH2  0   0.272   2.4284  -2.8083  -1.7176
 53D  H211  H  HCH3  0   0.229   1.7460   4.6842  -2.7918
 53D  H213  H  HCH3  0   0.221   1.8459   5.1076  -1.0803
 53D  H212  H  HCH3  0   0.224   2.5159   3.5822  -1.6639
 53D  H202  H  HCH2  0   0.228  -0.4436   4.3689  -1.7637
 53D  H201  H  HCH2  0   0.200   0.1951   2.8262  -2.2844
 53D  H181  H  HCH2  0   0.243  -1.8573   3.7775  -0.1763
 53D  H182  H  HCH2  0   0.235  -1.3262   2.9153   1.2634
 53D  H161  H  HCH2  0   0.236   0.9490   1.9986   1.3148
 53D  H162  H  HCH2  0   0.248   1.9860   2.2003  -0.0843
 53D  H192  H  HCH2  0   0.229  -1.7974   1.6793  -1.4921
 53D  H191  H  HCH2  0   0.265  -2.8073   1.5102  -0.0673
 53D  H152  H  HCH2  0   0.260   1.0581  -0.0747   0.1018
 53D  H151  H  HCH2  0   0.225   0.5804   0.6807  -1.4190
 53D  H121  H  HCH2  0   0.273   1.4548  -5.7538  -1.5433
 53D  H122  H  HCH2  0   0.276   2.1572  -4.9789  -3.0306
 53D  H282  H  HCH3  0   0.231  -8.6189  -8.0657   0.7501
 53D  H281  H  HCH3  0   0.191  -9.0105  -8.3290  -0.9564
 53D  H283  H  HCH3  0   0.235  -7.6934  -9.2281  -0.1875
 53D  H291  H  HCH3  0   0.229  -8.2778  -5.7454   0.5020
 53D  H293  H  HCH3  0   0.229  -7.1115  -5.1298  -0.6672
 53D  H292  H  HCH3  0   0.189  -8.6664  -5.7703  -1.2242
 53D  H261  H  HCH2  0   0.227  -6.0160  -6.5334  -2.0787
 53D  H262  H  HCH2  0   0.204  -7.3480  -7.5191  -2.6582
 53D  H252  H  HCH2  0   0.233  -6.2479  -9.5701  -1.8948
 53D  H251  H  HCH2  0   0.238  -5.1263  -8.6098  -2.8261
 53D  H242  H  HCH2  0   0.242  -5.2358  -8.9295   0.2074
 53D  H241  H  HCH2  0   0.242  -3.9709  -9.4781  -0.8702
 53D  H23   H  HNH1  0   0.410  -4.4887  -6.7204   0.0574
 53D  H11   H  HCH1  0   0.301   0.3695  -3.2615  -3.0500
 53D  H6    H  HCR6  0   0.318  -0.7596  -6.0189  -2.1259
 53D  H10   H  HCR6  0   0.282  -4.0957  -2.5354   1.1879
 53D  C20   C  CH2   0  -0.284   0.3357   3.6334  -1.5504
 53D  F9    F  F     0  -0.312  -3.2427  -0.1382   1.4080
 53D  O22   O  O     0  -0.505  -2.3020  -7.8028  -1.9124
 53D  N23   N  NH1   0  -0.666  -4.0183  -7.4339  -0.4880

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
 53D  O22  C22   double    1.229  0.020  1.229
 53D  C12  C11   single    1.493  0.020  1.493
 53D  C12  C13   single    1.495  0.020  1.495
 53D  C22  C5    single    1.493  0.020  1.493
 53D  C22  N23   single    1.338  0.020  1.338
 53D  C11  N1    single    1.442  0.020  1.442
 53D  C11  C13   single    1.495  0.020  1.495
 53D  C25  C26   single    1.525  0.020  1.525
 53D  C25  C24   single    1.527  0.020  1.527
 53D  C6   C5    double    1.367  0.020  1.367
 53D  C6   N1    single    1.338  0.020  1.338
 53D  C5   C4    single    1.444  0.020  1.444
 53D  N1   C2    single    1.386  0.020  1.386
 53D  C2   C7    aromatic  1.399  0.020  1.399
 53D  C2   C3    aromatic  1.399  0.020  1.399
 53D  C4   C3    single    1.461  0.020  1.461
 53D  C4   O4    double    1.238  0.020  1.238
 53D  C7   C8    aromatic  1.389  0.020  1.389
 53D  C19  N14   single    1.464  0.020  1.464
 53D  C19  C18   single    1.522  0.020  1.522
 53D  C3   C10   aromatic  1.402  0.020  1.402
 53D  C8   N14   single    1.382  0.020  1.382
 53D  C8   C9    aromatic  1.413  0.020  1.413
 53D  N14  C15   single    1.454  0.020  1.454
 53D  C10  C9    aromatic  1.361  0.020  1.361
 53D  C9   F9    single    1.343  0.020  1.343
 53D  C26  N27   single    1.451  0.020  1.451
 53D  C20  C21   single    1.520  0.020  1.520
 53D  C20  N17   single    1.457  0.020  1.457
 53D  C24  N23   single    1.443  0.020  1.443
 53D  C18  N17   single    1.451  0.020  1.451
 53D  C15  C16   single    1.527  0.020  1.527
 53D  N17  C16   single    1.451  0.020  1.451
 53D  N27  C28   single    1.447  0.020  1.447
 53D  N27  C29   single    1.447  0.020  1.447
 53D  C7   H7    single    0.930  0.020  1.080
 53D  C13  H132  single    0.970  0.020  1.090
 53D  C13  H131  single    0.970  0.020  1.090
 53D  C21  H211  single    0.970  0.020  1.090
 53D  C21  H213  single    0.970  0.020  1.090
 53D  C21  H212  single    0.970  0.020  1.090
 53D  C20  H202  single    0.970  0.020  1.090
 53D  C20  H201  single    0.970  0.020  1.090
 53D  C18  H181  single    0.970  0.020  1.090
 53D  C18  H182  single    0.970  0.020  1.090
 53D  C16  H161  single    0.970  0.020  1.090
 53D  C16  H162  single    0.970  0.020  1.090
 53D  C19  H192  single    0.970  0.020  1.090
 53D  C19  H191  single    0.970  0.020  1.090
 53D  C15  H152  single    0.970  0.020  1.090
 53D  C15  H151  single    0.970  0.020  1.090
 53D  C12  H121  single    0.970  0.020  1.090
 53D  C12  H122  single    0.970  0.020  1.090
 53D  C28  H282  single    0.970  0.020  1.090
 53D  C28  H281  single    0.970  0.020  1.090
 53D  C28  H283  single    0.970  0.020  1.090
 53D  C29  H291  single    0.970  0.020  1.090
 53D  C29  H293  single    0.970  0.020  1.090
 53D  C29  H292  single    0.970  0.020  1.090
 53D  C26  H261  single    0.970  0.020  1.090
 53D  C26  H262  single    0.970  0.020  1.090
 53D  C25  H252  single    0.970  0.020  1.090
 53D  C25  H251  single    0.970  0.020  1.090
 53D  C24  H242  single    0.970  0.020  1.090
 53D  C24  H241  single    0.970  0.020  1.090
 53D  N23  H23   single    0.860  0.020  1.020
 53D  C11  H11   single    0.970  0.020  1.090
 53D  C6   H6    single    0.930  0.020  1.080
 53D  C10  H10   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
 53D  C6    C5   C22   115.97  3.000
 53D  C6    C5   C4    119.28  3.000
 53D  C22   C5   C4    124.74  3.000
 53D  N1    C2   C3    118.73  3.000
 53D  C3    C2   C7    120.45  3.000
 53D  N1    C2   C7    120.81  3.000
 53D  H7    C7   C8    118.97  3.000
 53D  H7    C7   C2    119.49  3.000
 53D  C8    C7   C2    121.54  3.000
 53D  C15   N14  C19   111.48  3.000
 53D  C15   N14  C8    117.90  3.000
 53D  C19   N14  C8    118.09  3.000
 53D  H131  C13  H132  114.84  3.000
 53D  H131  C13  C11   117.32  3.000
 53D  H132  C13  C11   117.28  3.000
 53D  H131  C13  C12   119.39  3.000
 53D  H132  C13  C12   117.22  3.000
 53D  C11   C13  C12    59.89  3.000
 53D  C9    C8   N14   120.38  3.000
 53D  C9    C8   C7    116.56  3.000
 53D  N14   C8   C7    122.99  3.000
 53D  O4    C4   C3    120.62  3.000
 53D  O4    C4   C5    124.61  3.000
 53D  C3    C4   C5    114.77  3.000
 53D  C10   C3   C4    119.54  3.000
 53D  C10   C3   C2    118.25  3.000
 53D  C4    C3   C2    122.21  3.000
 53D  H212  C21  H213  108.10  3.000
 53D  H212  C21  H211  107.17  3.000
 53D  H213  C21  H211  108.17  3.000
 53D  H212  C21  C20   112.48  3.000
 53D  H213  C21  C20   110.75  3.000
 53D  H211  C21  C20   110.01  3.000
 53D  H182  C18  H181  107.21  3.000
 53D  H182  C18  C19   108.45  3.000
 53D  H181  C18  C19   109.35  3.000
 53D  H182  C18  N17   108.50  3.000
 53D  H181  C18  N17   109.42  3.000
 53D  C19   C18  N17   113.71  3.000
 53D  C16   N17  C18   108.95  3.000
 53D  C16   N17  C20   114.71  3.000
 53D  C18   N17  C20   113.52  3.000
 53D  H162  C16  H161  106.67  3.000
 53D  H162  C16  C15   108.90  3.000
 53D  H161  C16  C15   108.19  3.000
 53D  H162  C16  N17   110.23  3.000
 53D  H161  C16  N17   108.24  3.000
 53D  C15   C16  N17   114.32  3.000
 53D  H191  C19  H192  106.81  3.000
 53D  H191  C19  C18   109.20  3.000
 53D  H192  C19  C18   110.43  3.000
 53D  H191  C19  N14   110.94  3.000
 53D  H192  C19  N14   109.81  3.000
 53D  C18   C19  N14   109.61  3.000
 53D  H151  C15  H152  107.21  3.000
 53D  H151  C15  C16   110.61  3.000
 53D  H152  C15  C16   108.36  3.000
 53D  H151  C15  N14   111.58  3.000
 53D  H152  C15  N14   109.40  3.000
 53D  C16   C15  N14   109.59  3.000
 53D  H122  C12  H121  114.33  3.000
 53D  H122  C12  C11   116.67  3.000
 53D  H121  C12  C11   118.85  3.000
 53D  H122  C12  C13   119.08  3.000
 53D  H121  C12  C13   117.38  3.000
 53D  C11   C12  C13    60.07  3.000
 53D  H283  C28  H281  107.72  3.000
 53D  H283  C28  H282  107.31  3.000
 53D  H281  C28  H282  107.71  3.000
 53D  H283  C28  N27   110.95  3.000
 53D  H281  C28  N27   113.04  3.000
 53D  H282  C28  N27   109.89  3.000
 53D  H292  C29  H293  107.80  3.000
 53D  H292  C29  H291  107.63  3.000
 53D  H293  C29  H291  107.73  3.000
 53D  H292  C29  N27   113.38  3.000
 53D  H293  C29  N27   110.05  3.000
 53D  H291  C29  N27   110.06  3.000
 53D  C26   N27  C29   111.16  3.000
 53D  C29   N27  C28   110.99  3.000
 53D  C26   N27  C28   112.37  3.000
 53D  H262  C26  H261  106.07  3.000
 53D  H262  C26  C25   108.94  3.000
 53D  H261  C26  C25   108.48  3.000
 53D  H262  C26  N27   111.77  3.000
 53D  H261  C26  N27   107.57  3.000
 53D  C25   C26  N27   113.67  3.000
 53D  H251  C25  H252  106.00  3.000
 53D  H251  C25  C24   109.87  3.000
 53D  H252  C25  C24   108.28  3.000
 53D  H251  C25  C26   107.89  3.000
 53D  H252  C25  C26   111.25  3.000
 53D  C24   C25  C26   113.30  3.000
 53D  H241  C24  H242  106.80  3.000
 53D  H241  C24  N23   109.61  3.000
 53D  H242  C24  N23   107.23  3.000
 53D  H241  C24  C25   109.86  3.000
 53D  H242  C24  C25   109.92  3.000
 53D  N23   C24  C25   113.19  3.000
 53D  H11   C11  N1    113.32  3.000
 53D  H11   C11  C12   117.49  3.000
 53D  N1    C11  C12   119.47  3.000
 53D  H11   C11  C13   117.55  3.000
 53D  N1    C11  C13   119.14  3.000
 53D  C12   C11  C13    60.03  3.000
 53D  N23   C22  O22   123.35  3.000
 53D  N23   C22  C5    115.74  3.000
 53D  O22   C22  C5    120.91  3.000
 53D  H6    C6   N1    115.46  3.000
 53D  H6    C6   C5    119.61  3.000
 53D  N1    C6   C5    124.92  3.000
 53D  C6    N1   C11   119.76  3.000
 53D  C6    N1   C2    119.94  3.000
 53D  C11   N1   C2    120.19  3.000
 53D  H10   C10  C9    119.78  3.000
 53D  H10   C10  C3    119.77  3.000
 53D  C9    C10  C3    120.42  3.000
 53D  C10   C9   F9    118.69  3.000
 53D  F9    C9   C8    118.55  3.000
 53D  C10   C9   C8    122.74  3.000
 53D  H201  C20  H202  105.81  3.000
 53D  H201  C20  N17   113.47  3.000
 53D  H202  C20  N17   106.96  3.000
 53D  H201  C20  C21   109.16  3.000
 53D  H202  C20  C21   108.51  3.000
 53D  N17   C20  C21   112.57  3.000
 53D  H23   N23  C22   116.83  3.000
 53D  H23   N23  C24   118.27  3.000
 53D  C22   N23  C24   123.75  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
 53D  CONST_01  C9    C8   C7   C2      0.00   0.0  0
 53D  CONST_02  C9    C10  C3   C2      0.00   0.0  0
 53D  CONST_03  C10   C3   C2   C7      0.00   0.0  0
 53D  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 53D  CONST_05  C3    C2   C7   C8      0.00   0.0  0
 53D  CONST_06  C3    C10  C9   C8      0.00   0.0  0
 53D  CONST_07  N14   C8   C7   C2    180.00   0.0  0
 53D  CONST_08  C10   C9   C8   N14   180.00   0.0  0
 53D  CONST_09  F9    C9   C8   C7    180.00   0.0  0
 53D  CONST_10  F9    C9   C8   N14     0.00   0.0  0
 53D  CONST_11  F9    C9   C10  C3    180.00   0.0  0
 53D  CONST_12  H10   C10  C3   C2    180.00   0.0  0
 53D  CONST_13  H7    C7   C8   N14     0.00   0.0  0
 53D  CONST_14  H10   C10  C9   C8    180.00   0.0  0
 53D  CONST_15  H10   C10  C3   C4      0.00   0.0  0
 53D  CONST_16  H7    C7   C2   C3    180.00   0.0  0
 53D  CONST_17  H7    C7   C2   N1      0.00   0.0  0
 53D  CONST_18  H7    C7   C8   C9    180.00   0.0  0
 53D  CONST_19  C24   N23  C22  C5    180.00   0.0  0
 53D  CONST_20  H23   N23  C22  C5      0.00   0.0  0
 53D  CONST_21  O22   C22  N23  C24     0.00   0.0  0
 53D  CONST_22  H23   N23  C22  O22   180.00   0.0  0
 53D  Var_01    C11   N1   C6   C5   -179.65  30.0  1
 53D  Var_02    C2    N1   C6   C5     -3.58  30.0  1
 53D  Var_03    C2    C3   C4   C5     -2.58  30.0  1
 53D  Var_04    C10   C3   C4   C5    177.44  30.0  1
 53D  Var_05    C12   C11  N1   C2    140.58  30.0  2
 53D  Var_06    C13   C11  N1   C2     70.56  30.0  2
 53D  Var_07    C11   N1   C2   C7      1.12  30.0  1
 53D  Var_08    C6    N1   C2   C7   -174.94  30.0  1
 53D  Var_09    C19   N14  C8   C7    123.92  30.0  2
 53D  Var_10    C15   N14  C8   C7    -14.87  30.0  2
 53D  Var_11    N17   C18  C19  N14    56.44  30.0  1
 53D  Var_12    N17   C16  C15  N14   -55.26  30.0  1
 53D  Var_13    N1    C11  C12  C13  -108.65  30.0  1
 53D  Var_14    C6    N1   C11  C13  -113.37  30.0  3
 53D  Var_15    C18   C19  N14  C8    161.95  30.0  1
 53D  Var_16    C16   C15  N14  C8   -162.71  30.0  1
 53D  Var_17    N1    C6   C5   C4      0.28  30.0  1
 53D  Var_18    C11   N1   C2   C3    179.59  30.0  1
 53D  Var_19    C6    N1   C2   C3      3.54  30.0  1
 53D  Var_20    C6    C5   C4   C3      2.68  30.0  1
 53D  Var_21    C15   N14  C19  C18   -56.79  30.0  1
 53D  Var_22    C15   C16  N17  C18    53.37  30.0  1
 53D  Var_23    C19   N14  C15  C16    55.95  30.0  1
 53D  Var_24    C19   C18  N17  C16   -53.89  30.0  1
 53D  Var_25    C9    C8   N14  C19   -59.26  30.0  3
 53D  Var_26    C9    C8   N14  C15   161.96  30.0  3
 53D  Var_27    C6    N1   C11  C12   -43.36  30.0  3
 53D  Var_28    O4    C4   C3   C2    178.21  30.0  1
 53D  Var_29    C22   C5   C4   C3   -176.38  30.0  1
 53D  Var_30    C19   C18  N17  C20    75.28  30.0  1
 53D  Var_31    C15   C16  N17  C20   -75.13  30.0  1
 53D  Var_32    N1    C6   C5   C22   179.42  30.0  1
 53D  Var_33    C6    C5   C4   O4   -178.15  30.0  1
 53D  Var_34    C10   C3   C4   O4     -1.76  30.0  1
 53D  Var_35    H11   C11  N1   C2    -74.23  30.0  2
 53D  Var_36    H6    C6   N1   C2    176.66  30.0  1
 53D  Var_37    H181  C18  C19  N14   179.06  30.0  1
 53D  Var_38    H182  C18  C19  N14   -64.35  30.0  1
 53D  Var_39    H161  C16  C15  N14    65.40  30.0  1
 53D  Var_40    H162  C16  C15  N14  -179.03  30.0  1
 53D  Var_41    H11   C11  C12  C13   107.57  30.0  1
 53D  Var_42    H121  C12  C11  C13   106.79  30.0  1
 53D  Var_43    H122  C12  C11  C13  -109.78  30.0  1
 53D  Var_44    H192  C19  N14  C8    -76.57  30.0  1
 53D  Var_45    H191  C19  N14  C8     41.27  30.0  1
 53D  Var_46    H152  C15  N14  C8    -44.03  30.0  1
 53D  Var_47    H151  C15  N14  C8     74.43  30.0  1
 53D  Var_48    H6    C6   C5   C4   -179.96  30.0  1
 53D  Var_49    H161  C16  N17  C18   -67.26  30.0  1
 53D  Var_50    H162  C16  N17  C18   176.42  30.0  1
 53D  Var_51    H192  C19  C18  N17   -64.66  30.0  1
 53D  Var_52    H191  C19  C18  N17   178.17  30.0  1
 53D  Var_53    H152  C15  C16  N17  -174.58  30.0  1
 53D  Var_54    H151  C15  C16  N17    68.17  30.0  1
 53D  Var_55    H181  C18  N17  C16  -176.47  30.0  1
 53D  Var_56    H182  C18  N17  C16    66.87  30.0  1
 53D  Var_57    H152  C15  N14  C19   174.63  30.0  1
 53D  Var_58    H151  C15  N14  C19   -66.91  30.0  1
 53D  Var_59    H192  C19  N14  C15    64.69  30.0  1
 53D  Var_60    H191  C19  N14  C15  -177.47  30.0  1
 53D  Var_61    H132  C13  C11  C12  -107.21  30.0  1
 53D  Var_62    H131  C13  C11  C12   109.82  30.0  1
 53D  Var_63    H6    C6   N1   C11     0.58  30.0  1
 53D  Var_64    H11   C11  N1   C6    101.84  30.0  2
 53D  Var_65    H121  C12  C11  N1     -1.87  30.0  1
 53D  Var_66    H122  C12  C11  N1    141.57  30.0  1
 53D  Var_67    H132  C13  C11  N1      1.99  30.0  1
 53D  Var_68    H131  C13  C11  N1   -140.99  30.0  1
 53D  Var_69    O22   C22  C5   C4    175.84  30.0  2
 53D  Var_70    N23   C22  C5   C4     -4.56  30.0  2
 53D  Var_71    C18   N17  C20  C21   162.83  30.0  3
 53D  Var_72    C16   N17  C20  C21   -71.00  30.0  3
 53D  Var_73    C6    C5   C22  O22    -3.25  30.0  2
 53D  Var_74    C6    C5   C22  N23   176.35  30.0  2
 53D  Var_75    O4    C4   C5   C22     2.79  30.0  1
 53D  Var_76    H181  C18  N17  C20   -47.30  30.0  1
 53D  Var_77    H182  C18  N17  C20  -163.97  30.0  1
 53D  Var_78    H161  C16  N17  C20   164.24  30.0  1
 53D  Var_79    H162  C16  N17  C20    47.92  30.0  1
 53D  Var_80    H202  C20  N17  C18    43.74  30.0  2
 53D  Var_81    H201  C20  N17  C18   -72.56  30.0  2
 53D  Var_82    H202  C20  N17  C16   169.91  30.0  2
 53D  Var_83    H201  C20  N17  C16    53.61  30.0  2
 53D  Var_84    H6    C6   C5   C22    -0.82  30.0  1
 53D  Var_85    H211  C21  C20  N17  -174.06  30.0  3
 53D  Var_86    H213  C21  C20  N17   -54.52  30.0  3
 53D  Var_87    H212  C21  C20  N17    66.56  30.0  3
 53D  Var_88    C25   C26  N27  C28   -67.64  30.0  1
 53D  Var_89    C25   C26  N27  C29   167.28  30.0  1
 53D  Var_90    C24   C25  C26  N27   -48.45  30.0  2
 53D  Var_91    N23   C24  C25  C26   -48.37  30.0  3
 53D  Var_92    C22   N23  C24  C25   -83.84  30.0  3
 53D  Var_93    H261  C26  N27  C28   172.24  30.0  1
 53D  Var_94    H262  C26  N27  C28    56.20  30.0  1
 53D  Var_95    H291  C29  N27  C28    57.21  30.0  3
 53D  Var_96    H293  C29  N27  C28   175.78  30.0  3
 53D  Var_97    H292  C29  N27  C28   -63.39  30.0  3
 53D  Var_98    H261  C26  N27  C29    47.16  30.0  1
 53D  Var_99    H262  C26  N27  C29   -68.89  30.0  1
 53D  Var_100   H282  C28  N27  C29   -55.90  30.0  3
 53D  Var_101   H281  C28  N27  C29    64.45  30.0  3
 53D  Var_102   H283  C28  N27  C29  -174.42  30.0  3
 53D  Var_103   H252  C25  C26  N27    73.82  30.0  2
 53D  Var_104   H251  C25  C26  N27  -170.31  30.0  2
 53D  Var_105   H242  C24  C25  C26    71.50  30.0  3
 53D  Var_106   H241  C24  C25  C26  -171.25  30.0  3
 53D  Var_107   H282  C28  N27  C26   178.92  30.0  3
 53D  Var_108   H281  C28  N27  C26   -60.73  30.0  3
 53D  Var_109   H283  C28  N27  C26    60.41  30.0  3
 53D  Var_110   H291  C29  N27  C26  -176.94  30.0  3
 53D  Var_111   H293  C29  N27  C26   -58.36  30.0  3
 53D  Var_112   H292  C29  N27  C26    62.46  30.0  3
 53D  Var_113   H23   N23  C24  C25    83.44  30.0  3
 53D  Var_114   H261  C26  C25  C24    71.15  30.0  3
 53D  Var_115   H262  C26  C25  C24  -173.81  30.0  3
 53D  Var_116   H252  C25  C24  N23  -172.28  30.0  1
 53D  Var_117   H251  C25  C24  N23    72.38  30.0  1
 53D  Var_118   H242  C24  N23  C22   154.76  30.0  2
 53D  Var_119   H241  C24  N23  C22    39.18  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 53D  chir_01  C11  C12  N1  C13  both

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
 53D  plan-1  C5   0.020
 53D  plan-1  C24  0.020
 53D  plan-1  C22  0.020
 53D  plan-1  H23  0.020
 53D  plan-1  O22  0.020
 53D  plan-1  N23  0.020
 53D  plan-2  C2   0.020
 53D  plan-2  C7   0.020
 53D  plan-2  N14  0.020
 53D  plan-2  C8   0.020
 53D  plan-2  C4   0.020
 53D  plan-2  C3   0.020
 53D  plan-2  N1   0.020
 53D  plan-2  C10  0.020
 53D  plan-2  C9   0.020
 53D  plan-2  H7   0.020
 53D  plan-2  H10  0.020
 53D  plan-2  F9   0.020
 53D  plan-3  C5   0.020
 53D  plan-3  C4   0.020
 53D  plan-3  C3   0.020
 53D  plan-3  O4   0.020
 53D  plan-4  C2   0.020
 53D  plan-4  C11  0.020
 53D  plan-4  C6   0.020
 53D  plan-4  N1   0.020

