# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:23:34 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: 1-(4-{4-(morpholin-4-yl)-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3
#
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
 L64  L64  1-(4-{4-(morpholin-4-yl)-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea  ligand  77  45  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L64
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
 L64  C1    C  CR16  0  -0.319   -8.5194  -3.8421   1.9464
 L64  N1    N  N     0  -0.402   -9.7271  -1.8255   1.5198
 L64  O1    O  O     0  -0.481   -7.5229  -1.8324  -2.0600
 L64  C2    C  CR16  0  -0.150   -7.6283  -3.5456   0.9288
 L64  N2    N  NT    0  -0.445   -5.6290  -2.0136  -0.8292
 L64  O2    O  O     0  -0.483    6.9656  -0.7448  -0.2625
 L64  C3    C  CR6   0  -0.171   -7.8055  -2.3733   0.2034
 L64  N3    N  NR5   0  -0.404   -2.8513   1.1514  -0.5580
 L64  O3    O  O2    0  -0.480    0.7483   7.3799   0.6900
 L64  C4    C  CR16  0  -0.060   -8.8826  -1.5573   0.5339
 L64  N4    N  N     0  -0.252   -3.6321   2.2382  -0.6429
 L64  C5    C  CR16  0  -0.058   -9.5471  -2.9480   2.2069
 L64  N5    N  N     0  -0.535    0.8233   2.5665  -0.0952
 L64  C6    C  C     0   0.524   -6.9679  -2.0338  -0.9883
 L64  N6    N  N     0  -0.491   -0.5400   0.6379  -0.2821
 L64  C7    C  CH2   0  -0.329   -4.9444  -1.8543   0.4445
 L64  N7    N  NH1   0  -0.792    5.1941  -2.1095   0.1974
 L64  C8    C  CH2   0  -0.424   -4.3262  -0.4643   0.5531
 L64  N8    N  NH1   0  -0.790    7.3052  -2.9555   0.2092
 L64  C9    C  CH1   0  -0.100   -3.4176  -0.1791  -0.6384
 L64  N9    N  N     0  -0.421   11.4585  -3.4773  -0.0264
 L64  C10   C  CH2   0  -0.433   -4.1630  -0.3939  -1.9516
 L64  N10   N  NT    0  -0.503    0.0961   4.7329  -0.0581
 L64  C11   C  CH2   0  -0.330   -4.7622  -1.7940  -1.9759
 L64  C12   C  CR56  0   0.611   -1.5604   1.4871  -0.3777
 L64  C13   C  CR56  0  -0.273   -1.5025   2.8888  -0.3351
 L64  C14   C  CR15  0  -0.103   -2.8554   3.2823  -0.5180
 L64  C15   C  CR6   0   0.561   -0.1936   3.4247  -0.1622
 L64  C16   C  CR6   0   0.410    0.6237   1.2493  -0.1512
 L64  C17   C  CR6   0  -0.030    1.8267   0.3977  -0.0591
 L64  C18   C  CR16  0  -0.275    1.7249  -0.9933  -0.1014
 L64  C19   C  CR16  0  -0.334    2.8498  -1.7886  -0.0241
 L64  C20   C  CR6   0   0.376    4.1235  -1.2238   0.0994
 L64  C21   C  CR16  0  -0.291    4.2355   0.1672   0.1524
 L64  C22   C  CR16  0  -0.284    3.0976   0.9526   0.0717
 L64  C23   C  C     0   0.754    6.5232  -1.8397   0.0227
 L64  C24   C  CR6   0   0.467    8.6806  -3.0568   0.1108
 L64  C25   C  CR16  0  -0.421    9.2597  -4.2767   0.4760
 L64  C26   C  CR16  0  -0.064   10.6285  -4.4296   0.3897
 L64  C27   C  CR16  0  -0.071   10.9013  -2.3242  -0.3742
 L64  C28   C  CR16  0  -0.375    9.5432  -2.0514  -0.3312
 L64  C29   C  CH2   0  -0.335    1.4689   5.2146  -0.1167
 L64  C30   C  CH2   0  -0.193    1.6766   6.3365   0.8812
 L64  C31   C  CH2   0  -0.178   -0.5645   6.9000   0.8439
 L64  C32   C  CH2   0  -0.330   -0.8934   5.7888  -0.1413
 L64  H1    H  HCR6  0   0.279   -8.4229  -4.7482   2.5278
 L64  H2    H  HCR6  0   0.286   -6.8158  -4.2241   0.6989
 L64  H4    H  HCR6  0   0.271   -9.0597  -0.6397  -0.0175
 L64  H5    H  HCR6  0   0.272  -10.2573  -3.1486   3.0010
 L64  H7    H  HCH2  0   0.281   -5.6315  -2.0047   1.2720
 L64  H7A   H  HCH2  0   0.255   -4.1676  -2.6203   0.5254
 L64  HN7   H  HNH1  0   0.419    4.9279  -3.0743   0.3225
 L64  H8    H  HCH2  0   0.243   -5.1215   0.2846   0.5987
 L64  H8A   H  HCH2  0   0.258   -3.7582  -0.4022   1.4835
 L64  HN8   H  HNH1  0   0.420    6.8441  -3.8034   0.5057
 L64  H9    H  HCH1  0   0.270   -2.5650  -0.8632  -0.6042
 L64  H10   H  HCH2  0   0.246   -4.9556   0.3503  -2.0605
 L64  H10A  H  HCH2  0   0.256   -3.4792  -0.2778  -2.7949
 L64  H11   H  HCH2  0   0.254   -3.9614  -2.5391  -1.9370
 L64  H11A  H  HCH2  0   0.274   -5.3198  -1.9592  -2.8932
 L64  H14   H  HCR5  0   0.270   -3.2935   4.2654  -0.5745
 L64  H18   H  HCR6  0   0.258    0.7541  -1.4592  -0.2021
 L64  H19   H  HCR6  0   0.272    2.7420  -2.8662  -0.0628
 L64  H21   H  HCR6  0   0.277    5.1936   0.6471   0.2646
 L64  H22   H  HCR6  0   0.268    3.2047   2.0277   0.1156
 L64  H25   H  HCR6  0   0.283    8.6495  -5.0995   0.8269
 L64  H26   H  HCR6  0   0.266   11.0750  -5.3753   0.6765
 L64  H27   H  HCR6  0   0.264   11.5756  -1.5462  -0.7165
 L64  H28   H  HCR6  0   0.290    9.1916  -1.0824  -0.6401
 L64  H29   H  HCH2  0   0.291    2.1522   4.3994   0.1003
 L64  H29A  H  HCH2  0   0.245    1.6816   5.5707  -1.1313
 L64  H30   H  HCH2  0   0.248    2.6757   6.7547   0.7536
 L64  H30A  H  HCH2  0   0.212    1.6028   5.9371   1.9025
 L64  H31   H  HCH2  0   0.212   -0.7227   6.5287   1.8661
 L64  H31A  H  HCH2  0   0.251   -1.2470   7.7346   0.6793
 L64  H32   H  HCH2  0   0.250   -0.9406   6.1838  -1.1623
 L64  H32A  H  HCH2  0   0.267   -1.8760   5.4146   0.1218

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
 L64  C1   C2    aromatic  1.385  0.020  1.385
 L64  C1   C5    aromatic  1.387  0.020  1.387
 L64  N1   C4    aromatic  1.325  0.020  1.325
 L64  N1   C5    aromatic  1.328  0.020  1.328
 L64  O1   C6    double    1.224  0.020  1.224
 L64  C2   C3    aromatic  1.390  0.020  1.390
 L64  N2   C6    single    1.348  0.020  1.348
 L64  N2   C7    single    1.455  0.020  1.455
 L64  N2   C11   single    1.454  0.020  1.454
 L64  O2   C23   double    1.215  0.020  1.215
 L64  C3   C4    aromatic  1.391  0.020  1.391
 L64  C3   C6    single    1.496  0.020  1.496
 L64  N3   N4    aromatic  1.341  0.020  1.341
 L64  N3   C9    single    1.448  0.020  1.448
 L64  N3   C12   aromatic  1.346  0.020  1.346
 L64  O3   C30   single    1.410  0.020  1.410
 L64  O3   C31   single    1.406  0.020  1.406
 L64  N4   C14   aromatic  1.307  0.020  1.307
 L64  N5   C15   aromatic  1.332  0.020  1.332
 L64  N5   C16   aromatic  1.333  0.020  1.333
 L64  N6   C12   aromatic  1.331  0.020  1.331
 L64  N6   C16   aromatic  1.321  0.020  1.321
 L64  C7   C8    single    1.525  0.020  1.525
 L64  N7   C20   single    1.393  0.020  1.393
 L64  N7   C23   single    1.367  0.020  1.367
 L64  C8   C9    single    1.525  0.020  1.525
 L64  N8   C23   single    1.375  0.020  1.375
 L64  N8   C24   single    1.383  0.020  1.383
 L64  C9   C10   single    1.525  0.020  1.525
 L64  N9   C26   aromatic  1.330  0.020  1.330
 L64  N9   C27   aromatic  1.327  0.020  1.327
 L64  C10  C11   single    1.523  0.020  1.523
 L64  N10  C15   single    1.344  0.020  1.344
 L64  N10  C29   single    1.456  0.020  1.456
 L64  N10  C32   single    1.450  0.020  1.450
 L64  C12  C13   aromatic  1.404  0.020  1.404
 L64  C13  C14   aromatic  1.421  0.020  1.421
 L64  C13  C15   aromatic  1.425  0.020  1.425
 L64  C16  C17   single    1.477  0.020  1.477
 L64  C17  C18   aromatic  1.395  0.020  1.395
 L64  C17  C22   aromatic  1.393  0.020  1.393
 L64  C18  C19   aromatic  1.380  0.020  1.380
 L64  C19  C20   aromatic  1.399  0.020  1.399
 L64  C20  C21   aromatic  1.397  0.020  1.397
 L64  C21  C22   aromatic  1.385  0.020  1.385
 L64  C24  C25   aromatic  1.399  0.020  1.399
 L64  C24  C28   aromatic  1.397  0.020  1.397
 L64  C25  C26   aromatic  1.380  0.020  1.380
 L64  C27  C28   aromatic  1.386  0.020  1.386
 L64  C29  C30   single    1.516  0.020  1.516
 L64  C31  C32   single    1.521  0.020  1.521
 L64  C1   H1    single    0.930  0.020  1.080
 L64  C2   H2    single    0.930  0.020  1.080
 L64  C4   H4    single    0.930  0.020  1.080
 L64  C5   H5    single    0.930  0.020  1.080
 L64  C7   H7    single    0.970  0.020  1.090
 L64  C7   H7A   single    0.970  0.020  1.090
 L64  N7   HN7   single    0.860  0.020  1.020
 L64  C8   H8    single    0.970  0.020  1.090
 L64  C8   H8A   single    0.970  0.020  1.090
 L64  N8   HN8   single    0.860  0.020  1.020
 L64  C9   H9    single    0.970  0.020  1.090
 L64  C10  H10   single    0.970  0.020  1.090
 L64  C10  H10A  single    0.970  0.020  1.090
 L64  C11  H11   single    0.970  0.020  1.090
 L64  C11  H11A  single    0.970  0.020  1.090
 L64  C14  H14   single    0.930  0.020  1.080
 L64  C18  H18   single    0.930  0.020  1.080
 L64  C19  H19   single    0.930  0.020  1.080
 L64  C21  H21   single    0.930  0.020  1.080
 L64  C22  H22   single    0.930  0.020  1.080
 L64  C25  H25   single    0.930  0.020  1.080
 L64  C26  H26   single    0.930  0.020  1.080
 L64  C27  H27   single    0.930  0.020  1.080
 L64  C28  H28   single    0.930  0.020  1.080
 L64  C29  H29   single    0.970  0.020  1.090
 L64  C29  H29A  single    0.970  0.020  1.090
 L64  C30  H30   single    0.970  0.020  1.090
 L64  C30  H30A  single    0.970  0.020  1.090
 L64  C31  H31   single    0.970  0.020  1.090
 L64  C31  H31A  single    0.970  0.020  1.090
 L64  C32  H32   single    0.970  0.020  1.090
 L64  C32  H32A  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
 L64  H1    C1   C5   120.37  3.000
 L64  H1    C1   C2   121.16  3.000
 L64  C5    C1   C2   118.48  3.000
 L64  C5    N1   C4   118.00  3.000
 L64  H2    C2   C3   120.87  3.000
 L64  H2    C2   C1   120.30  3.000
 L64  C3    C2   C1   118.82  3.000
 L64  C11   N2   C7   113.17  3.000
 L64  C11   N2   C6   120.07  3.000
 L64  C7    N2   C6   124.90  3.000
 L64  C6    C3   C4   119.32  3.000
 L64  C6    C3   C2   122.40  3.000
 L64  C4    C3   C2   118.00  3.000
 L64  C12   N3   C9   127.70  3.000
 L64  C12   N3   N4   111.40  3.000
 L64  C9    N3   N4   120.89  3.000
 L64  C31   O3   C30  110.33  3.000
 L64  H4    C4   C3   120.11  3.000
 L64  H4    C4   N1   116.43  3.000
 L64  C3    C4   N1   123.45  3.000
 L64  C14   N4   N3   107.17  3.000
 L64  H5    C5   N1   116.52  3.000
 L64  H5    C5   C1   120.25  3.000
 L64  N1    C5   C1   123.23  3.000
 L64  C16   N5   C15  121.32  3.000
 L64  C3    C6   N2   117.74  3.000
 L64  C3    C6   O1   118.76  3.000
 L64  N2    C6   O1   123.46  3.000
 L64  C16   N6   C12  112.78  3.000
 L64  H7A   C7   H7   107.22  3.000
 L64  H7A   C7   C8   110.18  3.000
 L64  H7    C7   C8   109.17  3.000
 L64  H7A   C7   N2   108.80  3.000
 L64  H7    C7   N2   110.75  3.000
 L64  C8    C7   N2   110.66  3.000
 L64  HN7   N7   C23  117.45  3.000
 L64  HN7   N7   C20  114.47  3.000
 L64  C23   N7   C20  127.78  3.000
 L64  H8A   C8   H8   107.69  3.000
 L64  H8A   C8   C9   110.19  3.000
 L64  H8    C8   C9   109.75  3.000
 L64  H8A   C8   C7   108.86  3.000
 L64  H8    C8   C7   109.42  3.000
 L64  C9    C8   C7   110.87  3.000
 L64  HN8   N8   C24  114.44  3.000
 L64  HN8   N8   C23  117.48  3.000
 L64  C24   N8   C23  127.98  3.000
 L64  H9    C9   C10  108.65  3.000
 L64  H9    C9   C8   108.85  3.000
 L64  C10   C9   C8   110.80  3.000
 L64  H9    C9   N3   105.55  3.000
 L64  C10   C9   N3   111.61  3.000
 L64  C8    C9   N3   111.18  3.000
 L64  C27   N9   C26  116.24  3.000
 L64  H10A  C10  H10  107.75  3.000
 L64  H10A  C10  C11  109.38  3.000
 L64  H10   C10  C11  109.83  3.000
 L64  H10A  C10  C9   110.12  3.000
 L64  H10   C10  C9   110.15  3.000
 L64  C11   C10  C9   109.60  3.000
 L64  C32   N10  C29  113.60  3.000
 L64  C32   N10  C15  123.89  3.000
 L64  C29   N10  C15  121.47  3.000
 L64  H11A  C11  H11  107.59  3.000
 L64  H11A  C11  C10  110.81  3.000
 L64  H11   C11  C10  109.72  3.000
 L64  H11A  C11  N2   109.69  3.000
 L64  H11   C11  N2   107.78  3.000
 L64  C10   C11  N2   111.15  3.000
 L64  C13   C12  N6   127.11  3.000
 L64  C13   C12  N3   107.02  3.000
 L64  N6    C12  N3   125.86  3.000
 L64  C15   C13  C14  141.83  3.000
 L64  C15   C13  C12  114.66  3.000
 L64  C14   C13  C12  103.50  3.000
 L64  H14   C14  C13  130.28  3.000
 L64  H14   C14  N4   118.81  3.000
 L64  C13   C14  N4   110.91  3.000
 L64  C13   C15  N10  124.99  3.000
 L64  C13   C15  N5   117.71  3.000
 L64  N10   C15  N5   117.29  3.000
 L64  C17   C16  N6   117.19  3.000
 L64  C17   C16  N5   116.43  3.000
 L64  N6    C16  N5   126.39  3.000
 L64  C22   C17  C18  117.81  3.000
 L64  C22   C17  C16  121.29  3.000
 L64  C18   C17  C16  120.90  3.000
 L64  H18   C18  C19  119.26  3.000
 L64  H18   C18  C17  119.85  3.000
 L64  C19   C18  C17  120.89  3.000
 L64  H19   C19  C20  119.69  3.000
 L64  H19   C19  C18  119.34  3.000
 L64  C20   C19  C18  120.97  3.000
 L64  C21   C20  C19  118.59  3.000
 L64  C21   C20  N7   124.68  3.000
 L64  C19   C20  N7   116.70  3.000
 L64  H21   C21  C22  118.95  3.000
 L64  H21   C21  C20  121.26  3.000
 L64  C22   C21  C20  119.78  3.000
 L64  H22   C22  C21  118.69  3.000
 L64  H22   C22  C17  119.36  3.000
 L64  C21   C22  C17  121.95  3.000
 L64  N8    C23  N7   112.05  3.000
 L64  N8    C23  O2   123.78  3.000
 L64  N7    C23  O2   124.17  3.000
 L64  C28   C24  C25  117.05  3.000
 L64  C28   C24  N8   125.75  3.000
 L64  C25   C24  N8   117.20  3.000
 L64  H25   C25  C26  119.67  3.000
 L64  H25   C25  C24  120.93  3.000
 L64  C26   C25  C24  119.40  3.000
 L64  H26   C26  C25  119.24  3.000
 L64  H26   C26  N9   116.75  3.000
 L64  C25   C26  N9   124.00  3.000
 L64  H27   C27  C28  118.54  3.000
 L64  H27   C27  N9   116.41  3.000
 L64  C28   C27  N9   125.05  3.000
 L64  H28   C28  C27  119.24  3.000
 L64  H28   C28  C24  122.50  3.000
 L64  C27   C28  C24  118.26  3.000
 L64  H29A  C29  H29  107.87  3.000
 L64  H29A  C29  C30  110.02  3.000
 L64  H29   C29  C30  109.75  3.000
 L64  H29A  C29  N10  109.13  3.000
 L64  H29   C29  N10  109.69  3.000
 L64  C30   C29  N10  110.34  3.000
 L64  H30A  C30  H30  108.04  3.000
 L64  H30A  C30  C29  109.49  3.000
 L64  H30   C30  C29  109.41  3.000
 L64  H30A  C30  O3   110.53  3.000
 L64  H30   C30  O3   107.68  3.000
 L64  C29   C30  O3   111.61  3.000
 L64  H31A  C31  H31  108.00  3.000
 L64  H31A  C31  C32  109.02  3.000
 L64  H31   C31  C32  108.94  3.000
 L64  H31A  C31  O3   107.85  3.000
 L64  H31   C31  O3   110.58  3.000
 L64  C32   C31  O3   112.35  3.000
 L64  H32A  C32  H32  108.15  3.000
 L64  H32A  C32  C31  106.92  3.000
 L64  H32   C32  C31  110.46  3.000
 L64  H32A  C32  N10  110.69  3.000
 L64  H32   C32  N10  110.21  3.000
 L64  C31   C32  N10  110.33  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
 L64  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 L64  CONST_02  C4   N1   C5   C1      0.00   0.0  0
 L64  CONST_03  C2   C3   C4   N1      0.00   0.0  0
 L64  CONST_04  C2   C1   C5   N1      0.00   0.0  0
 L64  CONST_05  C5   C1   C2   C3      0.00   0.0  0
 L64  CONST_06  C5   N1   C4   C3      0.00   0.0  0
 L64  CONST_07  C13  C14  N4   N3      0.00   0.0  0
 L64  CONST_08  C16  N6   C12  N3    180.00   0.0  0
 L64  CONST_09  C14  C13  C12  N3      0.00   0.0  0
 L64  CONST_10  C15  C13  C12  N3    180.00   0.0  0
 L64  CONST_11  N6   C12  N3   N4    180.00   0.0  0
 L64  CONST_12  C13  C12  N3   N4      0.00   0.0  0
 L64  CONST_13  C12  C13  C14  N4      0.00   0.0  0
 L64  CONST_14  C15  C13  C14  N4    180.00   0.0  0
 L64  CONST_15  C12  C13  C15  N5      0.00   0.0  0
 L64  CONST_16  C14  C13  C15  N5    180.00   0.0  0
 L64  CONST_17  C12  N6   C16  N5      0.00   0.0  0
 L64  CONST_18  C18  C17  C16  N5    180.00   0.0  0
 L64  CONST_19  C22  C17  C16  N5      0.00   0.0  0
 L64  CONST_20  C14  C13  C12  N6    180.00   0.0  0
 L64  CONST_21  C15  C13  C12  N6      0.00   0.0  0
 L64  CONST_22  C15  N5   C16  N6      0.00   0.0  0
 L64  CONST_23  C18  C17  C16  N6      0.00   0.0  0
 L64  CONST_24  C22  C17  C16  N6    180.00   0.0  0
 L64  CONST_25  C24  C25  C26  N9      0.00   0.0  0
 L64  CONST_26  C24  C28  C27  N9      0.00   0.0  0
 L64  CONST_27  C14  N4   N3   C12     0.00   0.0  0
 L64  CONST_28  C17  C16  N6   C12   180.00   0.0  0
 L64  CONST_29  C16  N6   C12  C13     0.00   0.0  0
 L64  CONST_30  C16  N5   C15  C13     0.00   0.0  0
 L64  CONST_31  C17  C16  N5   C15   180.00   0.0  0
 L64  CONST_32  C19  C18  C17  C16   180.00   0.0  0
 L64  CONST_33  C21  C22  C17  C16   180.00   0.0  0
 L64  CONST_34  C20  C19  C18  C17     0.00   0.0  0
 L64  CONST_35  C20  C21  C22  C17     0.00   0.0  0
 L64  CONST_36  C21  C22  C17  C18     0.00   0.0  0
 L64  CONST_37  C21  C20  C19  C18     0.00   0.0  0
 L64  CONST_38  C22  C17  C18  C19     0.00   0.0  0
 L64  CONST_39  C22  C21  C20  C19     0.00   0.0  0
 L64  CONST_40  C27  C28  C24  C25     0.00   0.0  0
 L64  CONST_41  C27  N9   C26  C25     0.00   0.0  0
 L64  CONST_42  C28  C27  N9   C26     0.00   0.0  0
 L64  CONST_43  C28  C24  C25  C26     0.00   0.0  0
 L64  CONST_44  C9   N3   C12  N6      0.00   0.0  0
 L64  CONST_45  C14  N4   N3   C9    180.00   0.0  0
 L64  CONST_46  C13  C12  N3   C9    180.00   0.0  0
 L64  CONST_47  C16  N5   C15  N10   180.00   0.0  0
 L64  CONST_48  C12  C13  C15  N10   180.00   0.0  0
 L64  CONST_49  C14  C13  C15  N10     0.00   0.0  0
 L64  CONST_50  C6   C3   C2   C1    180.00   0.0  0
 L64  CONST_51  C6   C3   C4   N1    180.00   0.0  0
 L64  CONST_52  C18  C19  C20  N7    180.00   0.0  0
 L64  CONST_53  C22  C21  C20  N7    180.00   0.0  0
 L64  CONST_54  C26  C25  C24  N8    180.00   0.0  0
 L64  CONST_55  C27  C28  C24  N8    180.00   0.0  0
 L64  CONST_57  C11  N2   C6   C3    180.00   0.0  0
 L64  CONST_58  H1   C1   C5   N1    180.00   0.0  0
 L64  CONST_59  H5   C5   C1   C2    180.00   0.0  0
 L64  CONST_60  H4   C4   C3   C2    180.00   0.0  0
 L64  CONST_61  H14  C14  N4   N3    180.00   0.0  0
 L64  CONST_62  H2   C2   C3   C4    180.00   0.0  0
 L64  CONST_63  H25  C25  C26  N9    180.00   0.0  0
 L64  CONST_64  H28  C28  C27  N9    180.00   0.0  0
 L64  CONST_65  H18  C18  C17  C16     0.00   0.0  0
 L64  CONST_66  H22  C22  C17  C16     0.00   0.0  0
 L64  CONST_67  H19  C19  C18  C17   180.00   0.0  0
 L64  CONST_68  H21  C21  C22  C17   180.00   0.0  0
 L64  CONST_69  H26  C26  C25  C24   180.00   0.0  0
 L64  CONST_70  H27  C27  C28  C24   180.00   0.0  0
 L64  CONST_72  C11  N2   C6   O1      0.00   0.0  0
 L64  CONST_75  C25  C24  N8   C23   180.00   0.0  0
 L64  CONST_76  C28  C24  N8   C23     0.00   0.0  0
 L64  CONST_77  HN7  N7   C20  C19     0.00   0.0  0
 L64  CONST_78  HN8  N8   C24  C25     0.00   0.0  0
 L64  CONST_79  C20  N7   C23  O2      0.00   0.0  0
 L64  CONST_80  C24  N8   C23  O2      0.00   0.0  0
 L64  CONST_81  C24  N8   C23  N7    180.00   0.0  0
 L64  CONST_82  C20  N7   C23  N8    180.00   0.0  0
 L64  Var_01    C9   C8   C7   N2    -54.41  30.0  1
 L64  Var_02    C9   C10  C11  N2     56.31  30.0  1
 L64  Var_03    N10  C29  C30  O3    -55.11  30.0  1
 L64  Var_04    N10  C32  C31  O3     53.61  30.0  1
 L64  Var_05    C29  N10  C15  N5     11.01  30.0  3
 L64  Var_06    C10  C11  N2   C7    -59.00  30.0  1
 L64  Var_07    C11  N2   C7   C8     57.52  30.0  1
 L64  Var_08    C30  C29  N10  C15  -140.78  30.0  1
 L64  Var_09    C31  C32  N10  C15   142.10  30.0  1
 L64  Var_10    C32  C31  O3   C30   -59.32  30.0  1
 L64  Var_11    N2   C6   C3   C2    -55.33  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
 L64  chir_01  C9  N3  C8  C10  negativ

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
 L64  plan-1  C1   0.020
 L64  plan-1  N1   0.020
 L64  plan-1  C2   0.020
 L64  plan-1  C3   0.020
 L64  plan-1  C4   0.020
 L64  plan-1  C5   0.020
 L64  plan-1  C6   0.020
 L64  plan-1  H1   0.020
 L64  plan-1  H2   0.020
 L64  plan-1  H4   0.020
 L64  plan-1  H5   0.020
 L64  plan-2  O1   0.020
 L64  plan-2  N2   0.020
 L64  plan-2  C3   0.020
 L64  plan-2  C6   0.020
 L64  plan-2  C7   0.020
 L64  plan-2  C11  0.020
 L64  plan-3  N8   0.020
 L64  plan-3  N9   0.020
 L64  plan-3  C24  0.020
 L64  plan-3  C25  0.020
 L64  plan-3  C26  0.020
 L64  plan-3  C27  0.020
 L64  plan-3  C28  0.020
 L64  plan-3  H25  0.020
 L64  plan-3  H26  0.020
 L64  plan-3  H27  0.020
 L64  plan-3  H28  0.020
 L64  plan-4  N7   0.020
 L64  plan-4  C16  0.020
 L64  plan-4  C17  0.020
 L64  plan-4  C18  0.020
 L64  plan-4  C19  0.020
 L64  plan-4  C20  0.020
 L64  plan-4  C21  0.020
 L64  plan-4  C22  0.020
 L64  plan-4  H18  0.020
 L64  plan-4  H19  0.020
 L64  plan-4  H21  0.020
 L64  plan-4  H22  0.020
 L64  plan-5  N3   0.020
 L64  plan-5  N4   0.020
 L64  plan-5  N5   0.020
 L64  plan-5  N6   0.020
 L64  plan-5  C9   0.020
 L64  plan-5  N10  0.020
 L64  plan-5  C12  0.020
 L64  plan-5  C13  0.020
 L64  plan-5  C14  0.020
 L64  plan-5  C15  0.020
 L64  plan-5  C16  0.020
 L64  plan-5  C17  0.020
 L64  plan-5  H14  0.020
 L64  plan-6  O2   0.020
 L64  plan-6  N7   0.020
 L64  plan-6  N8   0.020
 L64  plan-6  C20  0.020
 L64  plan-6  C23  0.020
 L64  plan-6  C24  0.020
 L64  plan-6  HN7  0.020
 L64  plan-6  HN8  0.020

