# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:32:33 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCn1c(nc2N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[C@@H](N)C6
#
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
 75L  75L  2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one  ligand  68  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_75L
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
 75L  C2   C  CR6   0   0.785  -0.9674  -1.8401   0.2672
 75L  C4   C  CR56  0   0.454   1.2279  -1.2933  -0.2351
 75L  N1   N  N     0  -0.553  -1.0331  -0.9108   1.1906
 75L  C12  C  CH2   0  -0.277  -2.1841  -3.5494  -1.0375
 75L  C13  C  CH2   0  -0.505  -1.2046  -3.2219  -2.1404
 75L  C14  C  CH2   0  -0.299   0.1801  -3.0837  -1.5530
 75L  C16  C  CSP   0   0.105   2.5953   2.5671   1.3530
 75L  C17  C  CSP   0   0.013   2.3048   3.7037   1.0885
 75L  C18  C  CH3   0  -0.817   1.9443   5.0744   0.7635
 75L  N3   N  NR6   0  -0.610   0.1402  -2.0779  -0.4982
 75L  C20  C  CH2   0  -0.291   5.2109  -1.1563  -1.2234
 75L  C22  C  CH2   0  -0.451   7.1141   0.4529  -1.4199
 75L  C23  C  CH2   0  -0.447   6.2332   1.5301  -0.7973
 75L  C6   C  CR6   0   0.425   0.0113  -0.0888   1.5106
 75L  C5   C  CR56  0   0.067   1.1884  -0.3287   0.7311
 75L  N7   N  N     0  -0.513   2.4180  -1.3432  -0.8620
 75L  C8   C  CR5   0   0.697   3.1388  -0.4018  -0.2703
 75L  N9   N  NR5   0  -0.530   2.4512   0.2337   0.7096
 75L  O10  O  O     0  -0.507  -0.0787   0.7641   2.3938
 75L  N11  N  NT    0  -0.501  -2.0537  -2.6169   0.0730
 75L  N19  N  NT    0  -0.532   4.4460  -0.1144  -0.5494
 75L  C21  C  CH1   0  -0.117   6.6973  -0.9471  -0.9546
 75L  C24  C  CH2   0  -0.323   4.7669   1.2264  -1.0478
 75L  N25  N  NH2   0  -0.793   6.9753  -1.2326   0.4471
 75L  C26  C  CH2   0  -0.398  -3.2449  -2.3010   0.8197
 75L  C27  C  CR6   0   0.359  -3.9063  -1.0254   0.3547
 75L  N28  N  N     0  -0.451  -4.6810  -0.4088   1.1981
 75L  C29  C  CR6   0   0.284  -4.2306   0.4239  -1.3791
 75L  N30  N  N     0  -0.419  -3.6615  -0.6604  -0.9216
 75L  C31  C  CR66  0   0.003  -5.0964   1.1949  -0.5532
 75L  C32  C  CR66  0   0.258  -5.2963   0.7162   0.7595
 75L  C33  C  CR16  0  -0.309  -6.1490   1.4265   1.6307
 75L  C34  C  CR16  0  -0.245  -6.7718   2.5667   1.1969
 75L  C35  C  CR16  0  -0.252  -6.5707   3.0465  -0.1132
 75L  C36  C  CR16  0  -0.312  -5.7470   2.3730  -0.9754
 75L  C37  C  CH3   0  -0.757  -3.9489   0.8221  -2.7905
 75L  H1   H  HCH2  0   0.264  -3.2034  -3.4856  -1.4171
 75L  H2   H  HCH2  0   0.250  -2.0295  -4.5731  -0.6829
 75L  H3   H  HCH2  0   0.272  -1.2115  -4.0147  -2.8871
 75L  H4   H  HCH2  0   0.255  -1.4961  -2.2918  -2.6323
 75L  H5   H  HCH2  0   0.263   0.5277  -4.0344  -1.1419
 75L  H6   H  HCH2  0   0.279   0.9011  -2.7593  -2.3004
 75L  H7   H  HCH2  0   0.296   4.0548   1.0842   1.6901
 75L  H8   H  HCH2  0   0.307   2.6030   0.9194   2.6553
 75L  H9   H  HCH3  0   0.269   2.5316   5.7815   1.3493
 75L  H10  H  HCH3  0   0.269   2.1240   5.2845  -0.2909
 75L  H11  H  HCH3  0   0.268   0.8907   5.2625   0.9692
 75L  H12  H  HCH2  0   0.255   4.9020  -2.1293  -0.8442
 75L  H13  H  HCH2  0   0.225   5.0244  -1.1449  -2.3052
 75L  H14  H  HCH2  0   0.219   7.0305   0.5079  -2.5105
 75L  H15  H  HCH2  0   0.238   8.1658   0.6259  -1.1784
 75L  H16  H  HCH2  0   0.223   6.4099   1.5998   0.2802
 75L  H17  H  HCH2  0   0.246   6.4731   2.5083  -1.2178
 75L  H18  H  HCH1  0   0.240   7.2365  -1.6861  -1.5547
 75L  H19  H  HCH2  0   0.264   4.1340   1.9697  -0.5646
 75L  H20  H  HCH2  0   0.234   4.5517   1.2799  -2.1247
 75L  H21  H  HNH2  0   0.344   7.9426  -1.0125   0.6518
 75L  H22  H  HNH2  0   0.338   6.4218  -0.6212   1.0353
 75L  H24  H  HCH2  0   0.289  -3.9450  -3.1294   0.6888
 75L  H25  H  HCH2  0   0.280  -3.0372  -2.2297   1.8857
 75L  H26  H  HCR6  0   0.265  -6.2969   1.0532   2.6357
 75L  H27  H  HCR6  0   0.270  -7.4284   3.1084   1.8649
 75L  H28  H  HCR6  0   0.268  -7.0705   3.9504  -0.4342
 75L  H29  H  HCR6  0   0.269  -5.5968   2.7449  -1.9805
 75L  H30  H  HCH3  0   0.262  -3.5373   1.8311  -2.8397
 75L  H31  H  HCH3  0   0.268  -3.2376   0.1333  -3.2392
 75L  H32  H  HCH3  0   0.264  -4.8623   0.8203  -3.3876
 75L  C15  C  CH2   0  -0.493   2.9686   1.1912   1.6657

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
 75L  N25  C21  single    1.457  0.020  1.457
 75L  C20  C21  single    1.525  0.020  1.525
 75L  C20  N19  single    1.458  0.020  1.458
 75L  C22  C21  single    1.533  0.020  1.533
 75L  C22  C23  single    1.524  0.020  1.524
 75L  C18  C17  single    1.454  0.020  1.454
 75L  C24  N19  single    1.466  0.020  1.466
 75L  C24  C23  single    1.518  0.020  1.518
 75L  C17  C16  triple    1.203  0.020  1.203
 75L  N19  C8   single    1.367  0.020  1.367
 75L  C16  C15  single    1.460  0.020  1.460
 75L  C15  N9   single    1.449  0.020  1.449
 75L  C8   N9   aromatic  1.355  0.020  1.355
 75L  C8   N7   aromatic  1.325  0.020  1.325
 75L  N9   C5   aromatic  1.383  0.020  1.383
 75L  N7   C4   aromatic  1.346  0.020  1.346
 75L  C5   C4   aromatic  1.366  0.020  1.366
 75L  C5   C6   single    1.432  0.020  1.432
 75L  C4   N3   single    1.367  0.020  1.367
 75L  O10  C6   double    1.231  0.020  1.231
 75L  C6   N1   single    1.367  0.020  1.367
 75L  N3   C14  single    1.458  0.020  1.458
 75L  N3   C2   single    1.367  0.020  1.367
 75L  N1   C2   double    1.312  0.020  1.312
 75L  C14  C13  single    1.510  0.020  1.510
 75L  C2   N11  single    1.350  0.020  1.350
 75L  C13  C12  single    1.511  0.020  1.511
 75L  N11  C12  single    1.456  0.020  1.456
 75L  N11  C26  single    1.441  0.020  1.441
 75L  C26  C27  single    1.510  0.020  1.510
 75L  C37  C29  single    1.493  0.020  1.493
 75L  N30  C27  aromatic  1.350  0.020  1.350
 75L  N30  C29  aromatic  1.307  0.020  1.307
 75L  C27  N28  aromatic  1.301  0.020  1.301
 75L  C29  C31  aromatic  1.423  0.020  1.423
 75L  N28  C32  aromatic  1.355  0.020  1.355
 75L  C31  C32  aromatic  1.412  0.020  1.412
 75L  C31  C36  aromatic  1.410  0.020  1.410
 75L  C32  C33  aromatic  1.411  0.020  1.411
 75L  C36  C35  aromatic  1.370  0.020  1.370
 75L  C33  C34  aromatic  1.370  0.020  1.370
 75L  C35  C34  aromatic  1.410  0.020  1.410
 75L  C12  H1   single    0.970  0.020  1.090
 75L  C12  H2   single    0.970  0.020  1.090
 75L  C13  H3   single    0.970  0.020  1.090
 75L  C13  H4   single    0.970  0.020  1.090
 75L  C14  H5   single    0.970  0.020  1.090
 75L  C14  H6   single    0.970  0.020  1.090
 75L  C15  H7   single    0.970  0.020  1.090
 75L  C15  H8   single    0.970  0.020  1.090
 75L  C18  H9   single    0.970  0.020  1.090
 75L  C18  H10  single    0.970  0.020  1.090
 75L  C18  H11  single    0.970  0.020  1.090
 75L  C20  H12  single    0.970  0.020  1.090
 75L  C20  H13  single    0.970  0.020  1.090
 75L  C22  H14  single    0.970  0.020  1.090
 75L  C22  H15  single    0.970  0.020  1.090
 75L  C23  H16  single    0.970  0.020  1.090
 75L  C23  H17  single    0.970  0.020  1.090
 75L  C21  H18  single    0.970  0.020  1.090
 75L  C24  H19  single    0.970  0.020  1.090
 75L  C24  H20  single    0.970  0.020  1.090
 75L  N25  H21  single    0.890  0.020  1.040
 75L  N25  H22  single    0.890  0.020  1.040
 75L  C26  H24  single    0.970  0.020  1.090
 75L  C26  H25  single    0.970  0.020  1.090
 75L  C33  H26  single    0.930  0.020  1.080
 75L  C34  H27  single    0.930  0.020  1.080
 75L  C35  H28  single    0.930  0.020  1.080
 75L  C36  H29  single    0.930  0.020  1.080
 75L  C37  H30  single    0.970  0.020  1.090
 75L  C37  H31  single    0.970  0.020  1.090
 75L  C37  H32  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
 75L  N11  C2   N3   118.12  3.000
 75L  N11  C2   N1   117.96  3.000
 75L  N3   C2   N1   123.91  3.000
 75L  N7   C4   C5   112.41  3.000
 75L  C5   C4   N3   121.24  3.000
 75L  N7   C4   N3   126.35  3.000
 75L  C6   N1   C2   123.54  3.000
 75L  H2   C12  H1   107.45  3.000
 75L  H2   C12  N11  109.84  3.000
 75L  H1   C12  N11  108.18  3.000
 75L  H2   C12  C13  110.34  3.000
 75L  H1   C12  C13  109.84  3.000
 75L  N11  C12  C13  111.09  3.000
 75L  H4   C13  H3   108.03  3.000
 75L  H4   C13  C14  110.00  3.000
 75L  H3   C13  C14  109.82  3.000
 75L  H4   C13  C12  109.90  3.000
 75L  H3   C13  C12  109.79  3.000
 75L  C14  C13  C12  109.29  3.000
 75L  H6   C14  H5   107.89  3.000
 75L  H6   C14  N3   108.03  3.000
 75L  H5   C14  N3   109.68  3.000
 75L  H6   C14  C13  111.57  3.000
 75L  H5   C14  C13  111.00  3.000
 75L  N3   C14  C13  108.62  3.000
 75L  C17  C16  C15  180.00  3.000
 75L  C18  C17  C16  180.00  3.000
 75L  H11  C18  H10  107.98  3.000
 75L  H11  C18  H9   107.91  3.000
 75L  H10  C18  H9   107.82  3.000
 75L  H11  C18  C17  111.12  3.000
 75L  H10  C18  C17  110.92  3.000
 75L  H9   C18  C17  110.96  3.000
 75L  C14  N3   C4   120.90  3.000
 75L  C14  N3   C2   123.17  3.000
 75L  C4   N3   C2   115.92  3.000
 75L  H13  C20  H12  107.71  3.000
 75L  H13  C20  C21  109.75  3.000
 75L  H12  C20  C21  109.74  3.000
 75L  H13  C20  N19  111.04  3.000
 75L  H12  C20  N19  109.19  3.000
 75L  C21  C20  N19  109.38  3.000
 75L  H15  C22  H14  106.59  3.000
 75L  H15  C22  C21  109.82  3.000
 75L  H14  C22  C21  109.11  3.000
 75L  H15  C22  C23  110.74  3.000
 75L  H14  C22  C23  109.09  3.000
 75L  C21  C22  C23  111.36  3.000
 75L  H17  C23  H16  106.66  3.000
 75L  H17  C23  C24  109.15  3.000
 75L  H16  C23  C24  109.34  3.000
 75L  H17  C23  C22  110.42  3.000
 75L  H16  C23  C22  110.73  3.000
 75L  C24  C23  C22  110.45  3.000
 75L  O10  C6   C5   124.51  3.000
 75L  O10  C6   N1   121.92  3.000
 75L  C5   C6   N1   113.57  3.000
 75L  N9   C5   C6   133.72  3.000
 75L  C6   C5   C4   121.81  3.000
 75L  N9   C5   C4   104.47  3.000
 75L  C8   N7   C4   104.28  3.000
 75L  N19  C8   N9   122.28  3.000
 75L  N9   C8   N7   112.33  3.000
 75L  N19  C8   N7   125.33  3.000
 75L  C8   N9   C5   106.49  3.000
 75L  C5   N9   C15  125.79  3.000
 75L  C8   N9   C15  127.29  3.000
 75L  C26  N11  C12  117.49  3.000
 75L  C26  N11  C2   117.68  3.000
 75L  C12  N11  C2   123.41  3.000
 75L  C24  N19  C8   118.09  3.000
 75L  C8   N19  C20  116.48  3.000
 75L  C24  N19  C20  112.44  3.000
 75L  H18  C21  N25  107.54  3.000
 75L  H18  C21  C22  108.44  3.000
 75L  N25  C21  C22  114.77  3.000
 75L  H18  C21  C20  106.92  3.000
 75L  C22  C21  C20  109.68  3.000
 75L  N25  C21  C20  109.19  3.000
 75L  H20  C24  H19  106.72  3.000
 75L  H20  C24  N19  109.55  3.000
 75L  H19  C24  N19  110.25  3.000
 75L  H20  C24  C23  109.93  3.000
 75L  H19  C24  C23  110.58  3.000
 75L  N19  C24  C23  109.77  3.000
 75L  H22  N25  H21  105.86  3.000
 75L  H22  N25  C21  109.64  3.000
 75L  H21  N25  C21  109.51  3.000
 75L  H25  C26  H24  106.82  3.000
 75L  H25  C26  C27  109.26  3.000
 75L  H24  C26  C27  108.84  3.000
 75L  H25  C26  N11  111.35  3.000
 75L  H24  C26  N11  107.54  3.000
 75L  C27  C26  N11  112.81  3.000
 75L  N30  C27  N28  126.37  3.000
 75L  N28  C27  C26  117.49  3.000
 75L  N30  C27  C26  116.11  3.000
 75L  C32  N28  C27  117.01  3.000
 75L  C37  C29  C31  121.25  3.000
 75L  C31  C29  N30  120.73  3.000
 75L  C37  C29  N30  118.02  3.000
 75L  C29  N30  C27  118.44  3.000
 75L  C36  C31  C32  119.76  3.000
 75L  C36  C31  C29  124.01  3.000
 75L  C32  C31  C29  116.23  3.000
 75L  C33  C32  C31  119.28  3.000
 75L  C33  C32  N28  119.50  3.000
 75L  C31  C32  N28  121.22  3.000
 75L  H26  C33  C34  121.28  3.000
 75L  H26  C33  C32  118.84  3.000
 75L  C34  C33  C32  119.88  3.000
 75L  H27  C34  C35  119.34  3.000
 75L  H27  C34  C33  119.81  3.000
 75L  C35  C34  C33  120.86  3.000
 75L  H28  C35  C36  120.14  3.000
 75L  H28  C35  C34  119.63  3.000
 75L  C36  C35  C34  120.23  3.000
 75L  H29  C36  C35  119.95  3.000
 75L  H29  C36  C31  120.07  3.000
 75L  C35  C36  C31  119.98  3.000
 75L  H32  C37  H31  108.72  3.000
 75L  H32  C37  H30  107.02  3.000
 75L  H31  C37  H30  108.70  3.000
 75L  H32  C37  C29  111.02  3.000
 75L  H31  C37  C29  110.16  3.000
 75L  H30  C37  C29  111.13  3.000
 75L  H8   C15  H7   106.81  3.000
 75L  H8   C15  N9   108.34  3.000
 75L  H7   C15  N9   107.78  3.000
 75L  H8   C15  C16  110.12  3.000
 75L  H7   C15  C16  110.59  3.000
 75L  N9   C15  C16  112.98  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
 75L  CONST_01  N9   C8   N7   C4      0.00   0.0  0
 75L  CONST_02  C8   N9   C5   C4      0.00   0.0  0
 75L  CONST_03  N7   C8   N9   C5      0.00   0.0  0
 75L  CONST_04  C8   N7   C4   C5      0.00   0.0  0
 75L  CONST_05  N9   C5   C4   N7      0.00   0.0  0
 75L  CONST_06  C31  C29  N30  C27     0.00   0.0  0
 75L  CONST_07  C31  C32  N28  C27     0.00   0.0  0
 75L  CONST_08  C33  C32  N28  C27   180.00   0.0  0
 75L  CONST_09  C29  N30  C27  N28     0.00   0.0  0
 75L  CONST_10  C29  C31  C32  N28     0.00   0.0  0
 75L  CONST_11  C36  C31  C32  N28   180.00   0.0  0
 75L  CONST_12  C34  C33  C32  N28   180.00   0.0  0
 75L  CONST_13  C33  C32  C31  C29   180.00   0.0  0
 75L  CONST_14  C35  C36  C31  C29   180.00   0.0  0
 75L  CONST_15  C32  N28  C27  N30     0.00   0.0  0
 75L  CONST_16  C32  C31  C29  N30     0.00   0.0  0
 75L  CONST_17  C36  C31  C29  N30   180.00   0.0  0
 75L  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 75L  CONST_19  C34  C35  C36  C31     0.00   0.0  0
 75L  CONST_20  C35  C36  C31  C32     0.00   0.0  0
 75L  CONST_21  C35  C34  C33  C32     0.00   0.0  0
 75L  CONST_22  C36  C31  C32  C33     0.00   0.0  0
 75L  CONST_23  C36  C35  C34  C33     0.00   0.0  0
 75L  CONST_24  N19  C8   N7   C4    180.00   0.0  0
 75L  CONST_25  N19  C8   N9   C5    180.00   0.0  0
 75L  CONST_26  N1   C2   N3   C4      0.00   0.0  0
 75L  CONST_27  N11  C2   N3   C4    180.00   0.0  0
 75L  CONST_28  C14  N3   C2   N1    180.00   0.0  0
 75L  CONST_29  C12  N11  C2   N1    180.00   0.0  0
 75L  CONST_30  N3   C2   N11  C12     0.00   0.0  0
 75L  CONST_31  N11  C2   N3   C14     0.00   0.0  0
 75L  CONST_32  C6   N1   C2   N3      0.00   0.0  0
 75L  CONST_33  N11  C2   N1   C6    180.00   0.0  0
 75L  CONST_34  C15  N9   C5   C4    180.00   0.0  0
 75L  CONST_35  N19  C8   N9   C15     0.00   0.0  0
 75L  CONST_36  N7   C8   N9   C15   180.00   0.0  0
 75L  CONST_37  C6   C5   N9   C15     0.00   0.0  0
 75L  CONST_38  C29  N30  C27  C26   180.00   0.0  0
 75L  CONST_39  C32  N28  C27  C26   180.00   0.0  0
 75L  CONST_40  C37  C29  N30  C27   180.00   0.0  0
 75L  CONST_41  C37  C29  C31  C32   180.00   0.0  0
 75L  CONST_42  C37  C29  C31  C36     0.00   0.0  0
 75L  CONST_43  C26  N11  C2   N1      0.00   0.0  0
 75L  CONST_44  C26  N11  C2   N3    180.00   0.0  0
 75L  CONST_45  H26  C33  C32  N28     0.00   0.0  0
 75L  CONST_46  H29  C36  C31  C29     0.00   0.0  0
 75L  CONST_47  H28  C35  C36  C31   180.00   0.0  0
 75L  CONST_48  H27  C34  C33  C32   180.00   0.0  0
 75L  Var_01    C13  C14  N3   C2     30.44  30.0  1
 75L  Var_02    C13  C12  N11  C2    -18.26  30.0  1
 75L  Var_03    N3   C14  C13  C12   -55.88  30.0  1
 75L  Var_04    N11  C12  C13  C14    50.84  30.0  1
 75L  Var_05    C23  C24  N19  C20   -61.38  30.0  1
 75L  Var_06    N9   C8   N19  C20   157.19  30.0  2
 75L  Var_07    N19  C24  C23  C22    55.52  30.0  1
 75L  Var_08    C21  C20  N19  C8   -156.93  30.0  1
 75L  Var_09    C24  C23  C22  C21   -53.23  30.0  1
 75L  Var_10    C27  C26  N11  C2     70.72  30.0  3
 75L  Var_11    N30  C27  C26  N11    24.83  30.0  2
 75L  Var_12    C8   N9   C15  C16   104.26  30.0  2
 75L  Var_13    H30  C37  C29  N30  -123.08  30.0  2
 75L  Var_14    N9   C15  C16  C17  -101.96  30.0  3
 75L  Var_15    H9   C18  C17  C16   165.21  30.0  3

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
 75L  chir_01  C21  N25  C20  C22  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
 75L  plan-1  C26  0.020
 75L  plan-1  C27  0.020
 75L  plan-1  N28  0.020
 75L  plan-1  C29  0.020
 75L  plan-1  N30  0.020
 75L  plan-1  C31  0.020
 75L  plan-1  C32  0.020
 75L  plan-1  C33  0.020
 75L  plan-1  C34  0.020
 75L  plan-1  C35  0.020
 75L  plan-1  C36  0.020
 75L  plan-1  C37  0.020
 75L  plan-1  H26  0.020
 75L  plan-1  H27  0.020
 75L  plan-1  H28  0.020
 75L  plan-1  H29  0.020
 75L  plan-2  C2   0.020
 75L  plan-2  C4   0.020
 75L  plan-2  N1   0.020
 75L  plan-2  C12  0.020
 75L  plan-2  C14  0.020
 75L  plan-2  N3   0.020
 75L  plan-2  C6   0.020
 75L  plan-2  C5   0.020
 75L  plan-2  N7   0.020
 75L  plan-2  C8   0.020
 75L  plan-2  N9   0.020
 75L  plan-2  O10  0.020
 75L  plan-2  N11  0.020
 75L  plan-2  N19  0.020
 75L  plan-2  C26  0.020
 75L  plan-2  C15  0.020

