# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:31:51 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[C@H](C5)N(C)C)c34
#
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
 7Y4  7Y4  (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine  ligand  62  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7Y4
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
 7Y4  C4   C  CR16  0  -0.296   2.2179  -0.3021  -1.9940
 7Y4  C7   C  CR56  0  -0.236  -0.2126   1.5327   1.4086
 7Y4  C6   C  CR16  0   0.053  -0.9682   3.8028   0.2116
 7Y4  C9   C  CR5   0  -0.272   0.6499  -0.8041   2.2756
 7Y4  C13  C  CR56  0   0.556   0.2743   2.8104   1.7276
 7Y4  C20  C  CH3   0  -0.529   1.6366  -4.1407   1.3335
 7Y4  C8   C  CR6   0   0.009   2.0670  -1.3376   0.1826
 7Y4  C18  C  CH1   0  -0.080  -3.5484  -0.8655  -1.0597
 7Y4  C16  C  CH2   0  -0.289  -2.0999  -0.7772   0.8317
 7Y4  C19  C  CH3   0  -0.654   5.0425   1.1091  -3.0863
 7Y4  C1   C  CR16  0  -0.270   3.4087  -1.7026   0.0728
 7Y4  C2   C  CR16  0  -0.281   1.4801  -0.6362  -0.8689
 7Y4  C3   C  CR16  0  -0.294   4.1387  -1.3698  -1.0568
 7Y4  C5   C  CR15  0  -0.068   0.1600  -1.6556   3.2769
 7Y4  C10  C  CR6   0   0.122   3.5587  -0.6605  -2.1067
 7Y4  C11  C  CR5   0   0.225   0.5799   0.6550   2.2105
 7Y4  C12  C  CR5   0   0.441   1.3008  -1.6508   1.3932
 7Y4  C14  C  CR6   0   0.466  -1.2471   1.5229   0.4295
 7Y4  C15  C  CH2   0  -0.488  -3.4539  -1.3122   0.3968
 7Y4  C17  C  CH2   0  -0.259  -2.9572   0.5443  -0.9975
 7Y4  C24  C  CH2   0  -0.503   4.3738  -0.2486  -3.3000
 7Y4  N25  N  N     0  -0.276   0.4609  -2.9140   3.0266
 7Y4  N26  N  N     0  -0.464  -0.0835   3.9704   1.1702
 7Y4  N27  N  N     0  -0.493  -1.5514   2.6754  -0.1797
 7Y4  N28  N  N     0  -0.269   1.4091   1.3551   2.9508
 7Y4  N29  N  NR5   0  -0.334   1.1472  -2.8984   1.8874
 7Y4  N30  N  NR5   0  -0.360   1.2152   2.6483   2.6718
 7Y4  N31  N  NT    0  -0.499  -1.9561   0.4505   0.0582
 7Y4  H1   H  HCR6  0   0.251   1.7377   0.2403  -2.8001
 7Y4  H2   H  HCR6  0   0.251  -1.2741   4.6960  -0.3238
 7Y4  H3   H  HCH3  0   0.259   2.6144  -4.3960   1.7396
 7Y4  H4   H  HCH3  0   0.273   0.9323  -4.9307   1.5782
 7Y4  H5   H  HCH3  0   0.263   1.7127  -4.0582   0.2529
 7Y4  H6   H  HCH3  0   0.261   1.8686   3.6242   4.3941
 7Y4  H7   H  HCH3  0   0.259   3.0617   3.5335   3.0821
 7Y4  H8   H  HCH3  0   0.263   1.6828   4.6364   2.9536
 7Y4  H9   H  HCH1  0   0.210  -2.8762  -1.5022  -1.6656
 7Y4  H10  H  HCH2  0   0.260  -2.0531  -0.5723   1.9010
 7Y4  H11  H  HCH2  0   0.253  -1.3109  -1.4930   0.5942
 7Y4  H12  H  HCH3  0   0.227   5.7047   1.0880  -2.2199
 7Y4  H13  H  HCH3  0   0.232   5.6371   1.3901  -3.9561
 7Y4  H14  H  HCH3  0   0.227   4.2997   1.8906  -2.9203
 7Y4  H15  H  HCR6  0   0.257   3.8941  -2.2365   0.8803
 7Y4  H16  H  HCR6  0   0.249   0.4345  -0.3616  -0.8192
 7Y4  H17  H  HCR6  0   0.252   5.1802  -1.6623  -1.1205
 7Y4  H18  H  HCR5  0   0.262  -0.4085  -1.3883   4.1555
 7Y4  H19  H  HCH2  0   0.245  -4.2579  -0.8446   0.9716
 7Y4  H20  H  HCH2  0   0.262  -3.5141  -2.3907   0.5350
 7Y4  H21  H  HCH2  0   0.256  -2.4979   0.8656  -1.9321
 7Y4  H22  H  HCH2  0   0.239  -3.7390   1.2664  -0.7408
 7Y4  H23  H  HCH3  0   0.196  -4.3135  -0.9453  -3.6528
 7Y4  H24  H  HCH3  0   0.238  -5.9608  -0.3907  -3.3196
 7Y4  H25  H  HCH3  0   0.241  -4.6039   0.6713  -2.9896
 7Y4  H26  H  HCH3  0   0.242  -5.5663  -2.5457  -0.5074
 7Y4  H27  H  HCH3  0   0.237  -6.4893  -2.1696  -1.9535
 7Y4  H28  H  HCH3  0   0.194  -4.9101  -2.9557  -2.1002
 7Y4  H29  H  HCH2  0   0.242   3.7355  -0.2048  -4.1851
 7Y4  H30  H  HCH2  0   0.242   5.1385  -1.0024  -3.4996
 7Y4  N32  N  NT    0  -0.414  -4.8937  -0.8776  -1.5952
 7Y4  C21  C  CH3   0  -0.523   2.0067   3.6654   3.3155
 7Y4  C22  C  CH3   0  -0.532  -4.9346  -0.3667  -2.9513
 7Y4  C23  C  CH3   0  -0.529  -5.4818  -2.2010  -1.5378

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
 7Y4  C6   N26  aromatic  1.315  0.020  1.315
 7Y4  C6   N27  aromatic  1.328  0.020  1.328
 7Y4  N26  C13  aromatic  1.336  0.020  1.336
 7Y4  N27  C14  aromatic  1.339  0.020  1.339
 7Y4  C16  C15  single    1.519  0.020  1.519
 7Y4  C16  N31  single    1.458  0.020  1.458
 7Y4  C13  C7   aromatic  1.404  0.020  1.404
 7Y4  C13  N30  aromatic  1.343  0.020  1.343
 7Y4  C14  C7   aromatic  1.424  0.020  1.424
 7Y4  C14  N31  single    1.338  0.020  1.338
 7Y4  C21  N30  single    1.441  0.020  1.441
 7Y4  C15  C18  single    1.526  0.020  1.526
 7Y4  C7   C11  aromatic  1.429  0.020  1.429
 7Y4  N31  C17  single    1.458  0.020  1.458
 7Y4  N30  N28  aromatic  1.337  0.020  1.337
 7Y4  C18  C17  single    1.530  0.020  1.530
 7Y4  C18  N32  single    1.448  0.020  1.448
 7Y4  C11  N28  aromatic  1.314  0.020  1.314
 7Y4  C11  C9   single    1.462  0.020  1.462
 7Y4  C23  N32  single    1.449  0.020  1.449
 7Y4  N32  C22  single    1.450  0.020  1.450
 7Y4  C9   C5   aromatic  1.403  0.020  1.403
 7Y4  C9   C12  aromatic  1.385  0.020  1.385
 7Y4  C5   N25  aromatic  1.318  0.020  1.318
 7Y4  C2   C4   aromatic  1.386  0.020  1.386
 7Y4  C2   C8   aromatic  1.393  0.020  1.393
 7Y4  C12  C8   single    1.467  0.020  1.467
 7Y4  C12  N29  aromatic  1.351  0.020  1.351
 7Y4  C4   C10  aromatic  1.392  0.020  1.392
 7Y4  N25  N29  aromatic  1.330  0.020  1.330
 7Y4  C8   C1   aromatic  1.395  0.020  1.395
 7Y4  N29  C20  single    1.445  0.020  1.445
 7Y4  C10  C24  single    1.503  0.020  1.503
 7Y4  C10  C3   aromatic  1.393  0.020  1.393
 7Y4  C1   C3   aromatic  1.386  0.020  1.386
 7Y4  C24  C19  single    1.529  0.020  1.529
 7Y4  C4   H1   single    0.930  0.020  1.080
 7Y4  C6   H2   single    0.930  0.020  1.080
 7Y4  C20  H3   single    0.970  0.020  1.090
 7Y4  C20  H4   single    0.970  0.020  1.090
 7Y4  C20  H5   single    0.970  0.020  1.090
 7Y4  C21  H6   single    0.970  0.020  1.090
 7Y4  C21  H7   single    0.970  0.020  1.090
 7Y4  C21  H8   single    0.970  0.020  1.090
 7Y4  C18  H9   single    0.970  0.020  1.090
 7Y4  C16  H10  single    0.970  0.020  1.090
 7Y4  C16  H11  single    0.970  0.020  1.090
 7Y4  C19  H12  single    0.970  0.020  1.090
 7Y4  C19  H13  single    0.970  0.020  1.090
 7Y4  C19  H14  single    0.970  0.020  1.090
 7Y4  C1   H15  single    0.930  0.020  1.080
 7Y4  C2   H16  single    0.930  0.020  1.080
 7Y4  C3   H17  single    0.930  0.020  1.080
 7Y4  C5   H18  single    0.930  0.020  1.080
 7Y4  C15  H19  single    0.970  0.020  1.090
 7Y4  C15  H20  single    0.970  0.020  1.090
 7Y4  C17  H21  single    0.970  0.020  1.090
 7Y4  C17  H22  single    0.970  0.020  1.090
 7Y4  C22  H23  single    0.970  0.020  1.090
 7Y4  C22  H24  single    0.970  0.020  1.090
 7Y4  C22  H25  single    0.970  0.020  1.090
 7Y4  C23  H26  single    0.970  0.020  1.090
 7Y4  C23  H27  single    0.970  0.020  1.090
 7Y4  C23  H28  single    0.970  0.020  1.090
 7Y4  C24  H29  single    0.970  0.020  1.090
 7Y4  C24  H30  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
 7Y4  H1   C4   C10  119.69  3.000
 7Y4  H1   C4   C2   119.24  3.000
 7Y4  C10  C4   C2   121.07  3.000
 7Y4  C14  C7   C11  141.66  3.000
 7Y4  C11  C7   C13  103.83  3.000
 7Y4  C14  C7   C13  114.48  3.000
 7Y4  H2   C6   N27  115.43  3.000
 7Y4  H2   C6   N26  116.38  3.000
 7Y4  N27  C6   N26  128.19  3.000
 7Y4  C12  C9   C11  127.16  3.000
 7Y4  C12  C9   C5   104.35  3.000
 7Y4  C11  C9   C5   128.37  3.000
 7Y4  N30  C13  N26  125.87  3.000
 7Y4  N30  C13  C7   107.03  3.000
 7Y4  N26  C13  C7   127.05  3.000
 7Y4  H5   C20  H4   108.95  3.000
 7Y4  H5   C20  H3   109.01  3.000
 7Y4  H4   C20  H3   109.12  3.000
 7Y4  H5   C20  N29  109.85  3.000
 7Y4  H4   C20  N29  108.62  3.000
 7Y4  H3   C20  N29  111.26  3.000
 7Y4  C12  C8   C2   120.69  3.000
 7Y4  C12  C8   C1   120.77  3.000
 7Y4  C2   C8   C1   118.52  3.000
 7Y4  H9   C18  N32  110.92  3.000
 7Y4  H9   C18  C17  108.52  3.000
 7Y4  N32  C18  C17  112.44  3.000
 7Y4  H9   C18  C15  108.45  3.000
 7Y4  N32  C18  C15  114.08  3.000
 7Y4  C17  C18  C15  101.94  3.000
 7Y4  H11  C16  H10  107.80  3.000
 7Y4  H11  C16  N31  111.44  3.000
 7Y4  H10  C16  N31  110.97  3.000
 7Y4  H11  C16  C15  110.54  3.000
 7Y4  H10  C16  C15  112.66  3.000
 7Y4  N31  C16  C15  103.45  3.000
 7Y4  H14  C19  H13  107.95  3.000
 7Y4  H14  C19  H12  107.84  3.000
 7Y4  H13  C19  H12  107.91  3.000
 7Y4  H14  C19  C24  111.08  3.000
 7Y4  H13  C19  C24  110.85  3.000
 7Y4  H12  C19  C24  111.07  3.000
 7Y4  H15  C1   C3   119.35  3.000
 7Y4  H15  C1   C8   120.10  3.000
 7Y4  C3   C1   C8   120.54  3.000
 7Y4  H16  C2   C8   120.00  3.000
 7Y4  H16  C2   C4   119.36  3.000
 7Y4  C8   C2   C4   120.63  3.000
 7Y4  H17  C3   C10  119.55  3.000
 7Y4  H17  C3   C1   119.31  3.000
 7Y4  C10  C3   C1   121.15  3.000
 7Y4  H18  C5   N25  120.73  3.000
 7Y4  H18  C5   C9   127.90  3.000
 7Y4  N25  C5   C9   111.37  3.000
 7Y4  C24  C10  C3   120.80  3.000
 7Y4  C3   C10  C4   118.09  3.000
 7Y4  C24  C10  C4   121.07  3.000
 7Y4  N28  C11  C9   118.46  3.000
 7Y4  C9   C11  C7   131.64  3.000
 7Y4  N28  C11  C7   109.82  3.000
 7Y4  N29  C12  C8   123.97  3.000
 7Y4  N29  C12  C9   106.14  3.000
 7Y4  C8   C12  C9   129.85  3.000
 7Y4  N31  C14  N27  116.31  3.000
 7Y4  N31  C14  C7   125.52  3.000
 7Y4  N27  C14  C7   118.16  3.000
 7Y4  H20  C15  H19  108.43  3.000
 7Y4  H20  C15  C16  111.21  3.000
 7Y4  H19  C15  C16  110.74  3.000
 7Y4  H20  C15  C18  114.05  3.000
 7Y4  H19  C15  C18  109.32  3.000
 7Y4  C16  C15  C18  103.01  3.000
 7Y4  H22  C17  H21  107.92  3.000
 7Y4  H22  C17  N31  111.28  3.000
 7Y4  H21  C17  N31  110.52  3.000
 7Y4  H22  C17  C18  109.96  3.000
 7Y4  H21  C17  C18  113.55  3.000
 7Y4  N31  C17  C18  103.62  3.000
 7Y4  H30  C24  H29  106.78  3.000
 7Y4  H30  C24  C10  109.62  3.000
 7Y4  H29  C24  C10  109.73  3.000
 7Y4  H30  C24  C19  109.41  3.000
 7Y4  H29  C24  C19  109.47  3.000
 7Y4  C10  C24  C19  111.70  3.000
 7Y4  N29  N25  C5   105.62  3.000
 7Y4  C13  N26  C6   111.94  3.000
 7Y4  C14  N27  C6   119.79  3.000
 7Y4  N30  N28  C11  107.84  3.000
 7Y4  N25  N29  C12  112.51  3.000
 7Y4  N25  N29  C20  119.53  3.000
 7Y4  C12  N29  C20  127.96  3.000
 7Y4  N28  N30  C21  120.66  3.000
 7Y4  N28  N30  C13  111.41  3.000
 7Y4  C21  N30  C13  127.87  3.000
 7Y4  C17  N31  C14  120.88  3.000
 7Y4  C17  N31  C16  111.75  3.000
 7Y4  C14  N31  C16  125.44  3.000
 7Y4  C23  N32  C22  110.33  3.000
 7Y4  C22  N32  C18  111.67  3.000
 7Y4  C23  N32  C18  111.71  3.000
 7Y4  H8   C21  H7   109.03  3.000
 7Y4  H8   C21  H6   109.05  3.000
 7Y4  H7   C21  H6   109.32  3.000
 7Y4  H8   C21  N30  108.58  3.000
 7Y4  H7   C21  N30  110.56  3.000
 7Y4  H6   C21  N30  110.27  3.000
 7Y4  H25  C22  H24  107.13  3.000
 7Y4  H25  C22  H23  107.86  3.000
 7Y4  H24  C22  H23  107.70  3.000
 7Y4  H25  C22  N32  111.09  3.000
 7Y4  H24  C22  N32  109.55  3.000
 7Y4  H23  C22  N32  113.26  3.000
 7Y4  H28  C23  H27  107.74  3.000
 7Y4  H28  C23  H26  107.84  3.000
 7Y4  H27  C23  H26  107.33  3.000
 7Y4  H28  C23  N32  113.26  3.000
 7Y4  H27  C23  N32  109.48  3.000
 7Y4  H26  C23  N32  110.96  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
 7Y4  CONST_01  C12  C8   C2   C4   180.00   0.0  0
 7Y4  CONST_02  C1   C8   C2   C4     0.00   0.0  0
 7Y4  CONST_03  C1   C3   C10  C4     0.00   0.0  0
 7Y4  CONST_04  C6   N26  C13  C7     0.00   0.0  0
 7Y4  CONST_05  N28  N30  C13  C7     0.00   0.0  0
 7Y4  CONST_06  C6   N27  C14  C7     0.00   0.0  0
 7Y4  CONST_07  N30  N28  C11  C7     0.00   0.0  0
 7Y4  CONST_10  N30  C13  N26  C6   180.00   0.0  0
 7Y4  CONST_11  C13  C7   C11  C9   180.00   0.0  0
 7Y4  CONST_12  C14  C7   C11  C9     0.00   0.0  0
 7Y4  CONST_13  N30  N28  C11  C9   180.00   0.0  0
 7Y4  CONST_14  N29  N25  C5   C9     0.00   0.0  0
 7Y4  CONST_17  N25  N29  C12  C9     0.00   0.0  0
 7Y4  CONST_18  N27  C6   N26  C13    0.00   0.0  0
 7Y4  CONST_19  N27  C14  C7   C13    0.00   0.0  0
 7Y4  CONST_20  N28  C11  C7   C13    0.00   0.0  0
 7Y4  CONST_21  C11  N28  N30  C13    0.00   0.0  0
 7Y4  CONST_22  C10  C4   C2   C8     0.00   0.0  0
 7Y4  CONST_23  C11  C9   C12  C8     0.00   0.0  0
 7Y4  CONST_24  C5   C9   C12  C8   180.00   0.0  0
 7Y4  CONST_25  N25  N29  C12  C8   180.00   0.0  0
 7Y4  CONST_26  C10  C3   C1   C8     0.00   0.0  0
 7Y4  CONST_28  C3   C10  C4   C2     0.00   0.0  0
 7Y4  CONST_30  C3   C1   C8   C2     0.00   0.0  0
 7Y4  CONST_31  C12  C8   C1   C3   180.00   0.0  0
 7Y4  CONST_33  N29  C12  C9   C5     0.00   0.0  0
 7Y4  CONST_34  C12  N29  N25  C5     0.00   0.0  0
 7Y4  CONST_35  N26  C13  C7   C11  180.00   0.0  0
 7Y4  CONST_36  N30  C13  C7   C11    0.00   0.0  0
 7Y4  CONST_37  N27  C14  C7   C11  180.00   0.0  0
 7Y4  CONST_38  N25  C5   C9   C11  180.00   0.0  0
 7Y4  CONST_39  N29  C12  C9   C11  180.00   0.0  0
 7Y4  CONST_41  N25  C5   C9   C12    0.00   0.0  0
 7Y4  CONST_42  N26  C6   N27  C14    0.00   0.0  0
 7Y4  CONST_43  N26  C13  C7   C14    0.00   0.0  0
 7Y4  CONST_44  N30  C13  C7   C14  180.00   0.0  0
 7Y4  CONST_45  N28  C11  C7   C14  180.00   0.0  0
 7Y4  CONST_46  N28  N30  C13  N26  180.00   0.0  0
 7Y4  CONST_47  N31  C14  N27  C6   180.00   0.0  0
 7Y4  CONST_48  N31  C14  C7   C13  180.00   0.0  0
 7Y4  CONST_49  N31  C14  C7   C11    0.00   0.0  0
 7Y4  CONST_50  C21  N30  C13  C7   180.00   0.0  0
 7Y4  CONST_51  C20  N29  C12  C9   180.00   0.0  0
 7Y4  CONST_52  C8   C12  N29  C20    0.00   0.0  0
 7Y4  CONST_53  C5   N25  N29  C20  180.00   0.0  0
 7Y4  CONST_54  N26  C13  N30  C21    0.00   0.0  0
 7Y4  CONST_55  C11  N28  N30  C21  180.00   0.0  0
 7Y4  CONST_56  C24  C10  C3   C1   180.00   0.0  0
 7Y4  CONST_57  C24  C10  C4   C2   180.00   0.0  0
 7Y4  CONST_58  H17  C3   C10  C4   180.00   0.0  0
 7Y4  CONST_59  H2   C6   N26  C13  180.00   0.0  0
 7Y4  CONST_60  H1   C4   C2   C8   180.00   0.0  0
 7Y4  CONST_61  H16  C2   C8   C1   180.00   0.0  0
 7Y4  CONST_62  H15  C1   C8   C2   180.00   0.0  0
 7Y4  CONST_63  H18  C5   C9   C11    0.00   0.0  0
 7Y4  Var_01    C16  N31  C14  C7    19.74  30.0  2
 7Y4  Var_02    N31  C16  C15  C18   32.54  30.0  1
 7Y4  Var_03    C15  C16  N31  C14  151.89  30.0  1
 7Y4  Var_04    C19  C24  C10  C4    89.32  30.0  2
 7Y4  Var_05    H6   C21  N30  C13  122.69  30.0  2
 7Y4  Var_06    H3   C20  N29  C12   92.17  30.0  2
 7Y4  Var_07    H26  C23  N32  C18   62.00  30.0  3
 7Y4  Var_08    H23  C22  N32  C18   59.78  30.0  3
 7Y4  Var_09    H12  C19  C24  C10   59.53  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
 7Y4  chir_01  C18  C15  C17  N32  positiv

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
 7Y4  plan-1  C9   0.020
 7Y4  plan-1  C20  0.020
 7Y4  plan-1  C8   0.020
 7Y4  plan-1  C5   0.020
 7Y4  plan-1  C11  0.020
 7Y4  plan-1  C12  0.020
 7Y4  plan-1  N25  0.020
 7Y4  plan-1  N29  0.020
 7Y4  plan-1  H18  0.020
 7Y4  plan-2  C4   0.020
 7Y4  plan-2  C8   0.020
 7Y4  plan-2  C1   0.020
 7Y4  plan-2  C2   0.020
 7Y4  plan-2  C3   0.020
 7Y4  plan-2  C10  0.020
 7Y4  plan-2  C12  0.020
 7Y4  plan-2  C24  0.020
 7Y4  plan-2  H1   0.020
 7Y4  plan-2  H15  0.020
 7Y4  plan-2  H16  0.020
 7Y4  plan-2  H17  0.020
 7Y4  plan-3  C7   0.020
 7Y4  plan-3  C6   0.020
 7Y4  plan-3  C9   0.020
 7Y4  plan-3  C13  0.020
 7Y4  plan-3  C11  0.020
 7Y4  plan-3  C14  0.020
 7Y4  plan-3  N26  0.020
 7Y4  plan-3  N27  0.020
 7Y4  plan-3  N28  0.020
 7Y4  plan-3  N30  0.020
 7Y4  plan-3  N31  0.020
 7Y4  plan-3  H2   0.020
 7Y4  plan-3  C21  0.020

