# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:00:48 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)N1CCc2n(nc(N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F)c2C1)C6CCOCC6
#
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
 9U4  9U4  3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide  ligand  71  38  .  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_9U4
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
 9U4  C14  C  CH2   0  -0.451  -5.3499  -2.0373   1.2443
 9U4  C6   C  CH2   0  -0.330  -3.6881   2.6383  -0.6800
 9U4  C7   C  CH2   0  -0.522  -4.1323   1.1957  -0.9313
 9U4  C8   C  CR5   0   0.455  -3.2085   0.3206  -0.1599
 9U4  C9   C  CR5   0  -0.232  -2.0062   0.7260   0.3741
 9U4  C10  C  CR5   0   0.434  -1.5407  -0.4081   1.0719
 9U4  C13  C  CH1   0  -0.101  -4.5548  -1.7926  -0.0338
 9U4  C3   C  C     0   0.736  -1.7777   3.0004  -2.1085
 9U4  C1   C  CH3   0  -0.510   0.1133   3.4520  -3.5528
 9U4  C15  C  CH2   0  -0.187  -6.5329  -2.9453   0.9418
 9U4  C17  C  CH2   0  -0.188  -5.4397  -3.9630  -0.8581
 9U4  C18  C  CH2   0  -0.452  -4.1828  -3.1243  -0.6748
 9U4  C20  C  CH2   0  -0.297  -0.5748  -1.1601   3.1846
 9U4  C21  C  CH2   0  -0.465   0.3141  -0.4705   4.2025
 9U4  C22  C  CH2   0  -0.485   1.7667  -0.5841   3.7729
 9U4  C23  C  CR6   0   0.052   1.9461  -0.2382   2.3193
 9U4  C24  C  CR6   0   0.370   0.8588  -0.2414   1.4284
 9U4  C25  C  CR16  0  -0.423   1.1193   0.0380   0.0826
 9U4  C26  C  CR6   0  -0.070   2.3896   0.3545  -0.3745
 9U4  C27  C  CR6   0   0.096   3.4777   0.3877   0.5062
 9U4  C28  C  CR16  0  -0.392   3.2066   0.0781   1.8375
 9U4  C29  C  CR5   0  -0.178   4.8654   0.6817   0.1277
 9U4  C30  C  CR15  0  -0.096   5.4260   1.7582  -0.5887
 9U4  C33  C  CR15  0   0.014   5.9697  -0.0588   0.5047
 9U4  C35  C  CH1   0   0.474   2.5064   0.6347  -1.8367
 9U4  C38  C  CH2   0  -0.369  -1.4844   2.1196   0.2060
 9U4  F36  F  F     0  -0.348   2.7665   1.9627  -2.0543
 9U4  F37  F  F     0  -0.342   3.5354  -0.0486  -2.4057
 9U4  N11  N  N     0  -0.309  -2.3860  -1.4165   0.9542
 9U4  N12  N  NR5   0  -0.365  -3.3939  -0.9593   0.2100
 9U4  N19  N  NT    0  -0.622  -0.4140  -0.5356   1.8791
 9U4  N31  N  N     0  -0.287   6.7419   1.6740  -0.6422
 9U4  N32  N  NR5   0  -0.264   7.0546   0.5671   0.0222
 9U4  N5   N  NT    0  -0.495  -2.2509   2.7930  -0.8345
 9U4  O16  O  O2    0  -0.482  -6.1245  -4.1636   0.3591
 9U4  O4   O  O     0  -0.537  -2.5366   3.1280  -3.0630
 9U4  H1   H  HCH2  0   0.240  -4.7048  -2.5024   1.9940
 9U4  H2   H  HCH2  0   0.248  -5.7119  -1.0931   1.6577
 9U4  H3   H  HCH2  0   0.269  -4.2095   3.3248  -1.3406
 9U4  H4   H  HCH2  0   0.258  -3.9389   2.9217   0.3449
 9U4  H5   H  HCH2  0   0.266  -5.1697   1.0693  -0.6128
 9U4  H6   H  HCH2  0   0.267  -4.0961   0.9666  -1.9994
 9U4  H7   H  HCH1  0   0.265  -5.1842  -1.2358  -0.7340
 9U4  H8   H  HNH1  0   0.393   0.1417   3.3084  -1.4705
 9U4  H9   H  HCH3  0   0.226  -0.1777   4.4584  -3.8624
 9U4  H10  H  HCH3  0   0.241   1.1962   3.4136  -3.4886
 9U4  H11  H  HCH3  0   0.237  -0.2016   2.7531  -4.3253
 9U4  H12  H  HCH2  0   0.243  -7.0697  -3.1910   1.8592
 9U4  H13  H  HCH2  0   0.202  -7.2359  -2.4217   0.2769
 9U4  H14  H  HCH2  0   0.202  -6.1007  -3.4761  -1.5911
 9U4  H15  H  HCH2  0   0.243  -5.1853  -4.9485  -1.2503
 9U4  H16  H  HCH2  0   0.248  -3.7091  -2.9650  -1.6462
 9U4  H17  H  HCH2  0   0.241  -3.4704  -3.6543  -0.0386
 9U4  H18  H  HCH2  0   0.232  -0.3343  -2.2284   3.1388
 9U4  H19  H  HCH2  0   0.256  -1.6218  -1.0780   3.4700
 9U4  H20  H  HCH2  0   0.237   0.0195   0.5782   4.2893
 9U4  H21  H  HCH2  0   0.248   0.1700  -0.9288   5.1817
 9U4  H22  H  HCH2  0   0.256   2.4040   0.0562   4.3859
 9U4  H23  H  HCH2  0   0.251   2.1139  -1.6087   3.9404
 9U4  H24  H  HCR6  0   0.285   0.3121  -0.0199  -0.6373
 9U4  H25  H  HCR6  0   0.244   4.0263   0.0986   2.5473
 9U4  H26  H  HCR5  0   0.250   4.9229   2.5966  -1.0421
 9U4  H27  H  HCR5  0   0.288   6.0431  -0.9773   1.0655
 9U4  H28  H  HCH3  0   0.259   8.8283  -0.1244  -0.8445
 9U4  H29  H  HCH3  0   0.260   9.0345   0.9508   0.5508
 9U4  H30  H  HCH3  0   0.258   8.4865  -0.7146   0.7885
 9U4  H31  H  HCH1  0   0.215   1.5924   0.3878  -2.3807
 9U4  H32  H  HCH2  0   0.265  -1.5693   2.6843   1.1397
 9U4  H33  H  HCH2  0   0.252  -0.4240   2.1078  -0.0384
 9U4  C34  C  CH3   0  -0.507   8.4309   0.1486   0.1315
 9U4  N2   N  NH1   0  -0.670  -0.4290   3.0780  -2.2657

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
 9U4  O4   C3   double    1.226  0.020  1.226
 9U4  C1   N2   single    1.446  0.020  1.446
 9U4  C3   N2   single    1.360  0.020  1.360
 9U4  C3   N5   single    1.375  0.020  1.375
 9U4  C6   N5   single    1.454  0.020  1.454
 9U4  C6   C7   single    1.530  0.020  1.530
 9U4  N5   C38  single    1.457  0.020  1.457
 9U4  C38  C9   single    1.497  0.020  1.497
 9U4  C7   C8   single    1.488  0.020  1.488
 9U4  C9   C8   aromatic  1.377  0.020  1.377
 9U4  C9   C10  aromatic  1.411  0.020  1.411
 9U4  C8   N12  aromatic  1.345  0.020  1.345
 9U4  C20  N19  single    1.456  0.020  1.456
 9U4  C20  C21  single    1.517  0.020  1.517
 9U4  C10  N19  single    1.392  0.020  1.392
 9U4  C10  N11  aromatic  1.321  0.020  1.321
 9U4  N12  C13  single    1.450  0.020  1.450
 9U4  N12  N11  aromatic  1.334  0.020  1.334
 9U4  N19  C24  single    1.382  0.020  1.382
 9U4  C21  C22  single    1.519  0.020  1.519
 9U4  C13  C18  single    1.524  0.020  1.524
 9U4  C13  C14  single    1.525  0.020  1.525
 9U4  C22  C23  single    1.505  0.020  1.505
 9U4  C24  C23  aromatic  1.406  0.020  1.406
 9U4  C24  C25  aromatic  1.399  0.020  1.399
 9U4  C18  C17  single    1.522  0.020  1.522
 9U4  C14  C15  single    1.522  0.020  1.522
 9U4  C23  C28  aromatic  1.386  0.020  1.386
 9U4  C25  C26  aromatic  1.387  0.020  1.387
 9U4  C15  O16  single    1.411  0.020  1.411
 9U4  C17  O16  single    1.411  0.020  1.411
 9U4  C28  C27  aromatic  1.393  0.020  1.393
 9U4  C26  C27  aromatic  1.400  0.020  1.400
 9U4  C26  C35  single    1.493  0.020  1.493
 9U4  F37  C35  single    1.360  0.020  1.360
 9U4  F36  C35  single    1.371  0.020  1.371
 9U4  C27  C29  single    1.468  0.020  1.468
 9U4  C29  C30  aromatic  1.409  0.020  1.409
 9U4  C29  C33  aromatic  1.382  0.020  1.382
 9U4  C30  N31  aromatic  1.320  0.020  1.320
 9U4  C33  N32  aromatic  1.342  0.020  1.342
 9U4  N31  N32  aromatic  1.328  0.020  1.328
 9U4  N32  C34  single    1.443  0.020  1.443
 9U4  C14  H1   single    0.970  0.020  1.090
 9U4  C14  H2   single    0.970  0.020  1.090
 9U4  C6   H3   single    0.970  0.020  1.090
 9U4  C6   H4   single    0.970  0.020  1.090
 9U4  C7   H5   single    0.970  0.020  1.090
 9U4  C7   H6   single    0.970  0.020  1.090
 9U4  C13  H7   single    0.970  0.020  1.090
 9U4  N2   H8   single    0.890  0.020  1.040
 9U4  C1   H9   single    0.970  0.020  1.090
 9U4  C1   H10  single    0.970  0.020  1.090
 9U4  C1   H11  single    0.970  0.020  1.090
 9U4  C15  H12  single    0.970  0.020  1.090
 9U4  C15  H13  single    0.970  0.020  1.090
 9U4  C17  H14  single    0.970  0.020  1.090
 9U4  C17  H15  single    0.970  0.020  1.090
 9U4  C18  H16  single    0.970  0.020  1.090
 9U4  C18  H17  single    0.970  0.020  1.090
 9U4  C20  H18  single    0.970  0.020  1.090
 9U4  C20  H19  single    0.970  0.020  1.090
 9U4  C21  H20  single    0.970  0.020  1.090
 9U4  C21  H21  single    0.970  0.020  1.090
 9U4  C22  H22  single    0.970  0.020  1.090
 9U4  C22  H23  single    0.970  0.020  1.090
 9U4  C25  H24  single    0.930  0.020  1.080
 9U4  C28  H25  single    0.930  0.020  1.080
 9U4  C30  H26  single    0.930  0.020  1.080
 9U4  C33  H27  single    0.930  0.020  1.080
 9U4  C34  H28  single    0.970  0.020  1.090
 9U4  C34  H29  single    0.970  0.020  1.090
 9U4  C34  H30  single    0.970  0.020  1.090
 9U4  C35  H31  single    0.970  0.020  1.090
 9U4  C38  H32  single    0.970  0.020  1.090
 9U4  C38  H33  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
 9U4  H2   C14  H1   107.69  3.000
 9U4  H2   C14  C15  109.47  3.000
 9U4  H1   C14  C15  109.96  3.000
 9U4  H2   C14  C13  110.56  3.000
 9U4  H1   C14  C13  109.60  3.000
 9U4  C15  C14  C13  109.54  3.000
 9U4  H4   C6   H3   107.25  3.000
 9U4  H4   C6   N5   107.40  3.000
 9U4  H3   C6   N5   110.04  3.000
 9U4  H4   C6   C7   109.39  3.000
 9U4  H3   C6   C7   110.89  3.000
 9U4  N5   C6   C7   111.71  3.000
 9U4  H6   C7   H5   106.98  3.000
 9U4  H6   C7   C8   111.27  3.000
 9U4  H5   C7   C8   111.73  3.000
 9U4  H6   C7   C6   110.40  3.000
 9U4  H5   C7   C6   109.69  3.000
 9U4  C8   C7   C6   106.80  3.000
 9U4  N12  C8   C9   107.09  3.000
 9U4  N12  C8   C7   128.07  3.000
 9U4  C9   C8   C7   124.76  3.000
 9U4  C38  C9   C10  133.53  3.000
 9U4  C10  C9   C8   104.08  3.000
 9U4  C38  C9   C8   122.33  3.000
 9U4  N19  C10  N11  119.98  3.000
 9U4  N11  C10  C9   111.01  3.000
 9U4  N19  C10  C9   128.88  3.000
 9U4  H7   C13  N12  106.01  3.000
 9U4  H7   C13  C18  108.42  3.000
 9U4  N12  C13  C18  112.18  3.000
 9U4  H7   C13  C14  108.56  3.000
 9U4  C18  C13  C14  109.85  3.000
 9U4  N12  C13  C14  111.64  3.000
 9U4  O4   C3   N5   121.61  3.000
 9U4  N5   C3   N2   117.20  3.000
 9U4  O4   C3   N2   121.19  3.000
 9U4  H11  C1   H10  107.94  3.000
 9U4  H11  C1   H9   108.26  3.000
 9U4  H10  C1   H9   108.37  3.000
 9U4  H11  C1   N2   110.93  3.000
 9U4  H10  C1   N2   108.20  3.000
 9U4  H9   C1   N2   113.00  3.000
 9U4  H13  C15  H12  107.52  3.000
 9U4  H13  C15  O16  110.26  3.000
 9U4  H12  C15  O16  107.17  3.000
 9U4  H13  C15  C14  109.45  3.000
 9U4  H12  C15  C14  110.47  3.000
 9U4  O16  C15  C14  111.86  3.000
 9U4  H15  C17  H14  107.47  3.000
 9U4  H15  C17  O16  107.16  3.000
 9U4  H14  C17  O16  110.25  3.000
 9U4  H15  C17  C18  110.40  3.000
 9U4  H14  C17  C18  109.41  3.000
 9U4  O16  C17  C18  112.04  3.000
 9U4  H17  C18  H16  107.81  3.000
 9U4  H17  C18  C17  109.96  3.000
 9U4  H16  C18  C17  109.35  3.000
 9U4  H17  C18  C13  109.77  3.000
 9U4  H16  C18  C13  110.63  3.000
 9U4  C17  C18  C13  109.30  3.000
 9U4  H19  C20  H18  107.19  3.000
 9U4  H19  C20  N19  108.00  3.000
 9U4  H18  C20  N19  110.88  3.000
 9U4  H19  C20  C21  110.70  3.000
 9U4  H18  C20  C21  110.03  3.000
 9U4  N19  C20  C21  109.99  3.000
 9U4  H21  C21  H20  107.23  3.000
 9U4  H21  C21  C22  110.42  3.000
 9U4  H20  C21  C22  110.62  3.000
 9U4  H21  C21  C20  109.51  3.000
 9U4  H20  C21  C20  109.36  3.000
 9U4  C22  C21  C20  109.67  3.000
 9U4  H23  C22  H22  106.14  3.000
 9U4  H23  C22  C23  108.97  3.000
 9U4  H22  C22  C23  109.76  3.000
 9U4  H23  C22  C21  109.27  3.000
 9U4  H22  C22  C21  110.83  3.000
 9U4  C23  C22  C21  111.71  3.000
 9U4  C28  C23  C24  118.93  3.000
 9U4  C28  C23  C22  119.77  3.000
 9U4  C24  C23  C22  121.30  3.000
 9U4  N19  C24  C25  121.86  3.000
 9U4  C25  C24  C23  117.72  3.000
 9U4  N19  C24  C23  120.41  3.000
 9U4  H24  C25  C26  118.41  3.000
 9U4  H24  C25  C24  119.33  3.000
 9U4  C26  C25  C24  122.23  3.000
 9U4  C35  C26  C27  123.41  3.000
 9U4  C35  C26  C25  115.93  3.000
 9U4  C27  C26  C25  120.66  3.000
 9U4  C29  C27  C28  118.34  3.000
 9U4  C29  C27  C26  125.25  3.000
 9U4  C28  C27  C26  116.39  3.000
 9U4  H25  C28  C27  118.30  3.000
 9U4  H25  C28  C23  117.66  3.000
 9U4  C27  C28  C23  124.03  3.000
 9U4  C33  C29  C30  103.30  3.000
 9U4  C33  C29  C27  125.29  3.000
 9U4  C30  C29  C27  131.30  3.000
 9U4  H26  C30  N31  119.87  3.000
 9U4  H26  C30  C29  128.49  3.000
 9U4  N31  C30  C29  111.62  3.000
 9U4  H27  C33  N32  121.93  3.000
 9U4  H27  C33  C29  130.73  3.000
 9U4  N32  C33  C29  107.33  3.000
 9U4  H31  C35  F37  108.14  3.000
 9U4  H31  C35  F36  107.39  3.000
 9U4  F37  C35  F36  106.07  3.000
 9U4  H31  C35  C26  112.33  3.000
 9U4  F36  C35  C26  110.62  3.000
 9U4  F37  C35  C26  112.00  3.000
 9U4  H33  C38  H32  105.82  3.000
 9U4  H33  C38  N5   110.93  3.000
 9U4  H32  C38  N5   109.26  3.000
 9U4  H33  C38  C9   110.77  3.000
 9U4  H32  C38  C9   110.94  3.000
 9U4  N5   C38  C9   109.08  3.000
 9U4  N12  N11  C10  105.76  3.000
 9U4  N11  N12  C13  120.13  3.000
 9U4  N11  N12  C8   112.05  3.000
 9U4  C13  N12  C8   127.67  3.000
 9U4  C24  N19  C20  119.04  3.000
 9U4  C24  N19  C10  122.47  3.000
 9U4  C20  N19  C10  118.03  3.000
 9U4  N32  N31  C30  105.52  3.000
 9U4  N31  N32  C34  120.28  3.000
 9U4  C34  N32  C33  127.49  3.000
 9U4  N31  N32  C33  112.22  3.000
 9U4  C38  N5   C3   123.39  3.000
 9U4  C38  N5   C6   113.26  3.000
 9U4  C3   N5   C6   117.06  3.000
 9U4  C17  O16  C15  111.96  3.000
 9U4  H30  C34  H29  108.94  3.000
 9U4  H30  C34  H28  108.92  3.000
 9U4  H29  C34  H28  109.14  3.000
 9U4  H30  C34  N32  108.98  3.000
 9U4  H29  C34  N32  110.15  3.000
 9U4  H28  C34  N32  110.68  3.000
 9U4  H8   N2   C1   115.58  3.000
 9U4  H8   N2   C3   118.98  3.000
 9U4  C1   N2   C3   119.32  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
 9U4  CONST_01  N11  C10  C9   C8      0.00   0.0  0
 9U4  CONST_02  C10  N11  N12  C8      0.00   0.0  0
 9U4  CONST_03  N11  N12  C8   C9      0.00   0.0  0
 9U4  CONST_04  N12  N11  C10  C9      0.00   0.0  0
 9U4  CONST_05  N12  C8   C9   C10     0.00   0.0  0
 9U4  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 9U4  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 9U4  CONST_08  C29  C27  C28  C23   180.00   0.0  0
 9U4  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 9U4  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 9U4  CONST_11  C28  C23  C24  C25     0.00   0.0  0
 9U4  CONST_12  C28  C27  C26  C25     0.00   0.0  0
 9U4  CONST_13  C29  C27  C26  C25   180.00   0.0  0
 9U4  CONST_16  N31  C30  C29  C27   180.00   0.0  0
 9U4  CONST_17  N32  C33  C29  C27   180.00   0.0  0
 9U4  CONST_20  N32  N31  C30  C29     0.00   0.0  0
 9U4  CONST_21  N31  N32  C33  C29     0.00   0.0  0
 9U4  CONST_22  N32  C33  C29  C30     0.00   0.0  0
 9U4  CONST_23  C33  N32  N31  C30     0.00   0.0  0
 9U4  CONST_24  N31  C30  C29  C33     0.00   0.0  0
 9U4  CONST_25  C13  N12  C8   C7      0.00   0.0  0
 9U4  CONST_26  N19  C10  C9   C8    180.00   0.0  0
 9U4  CONST_27  C13  N12  C8   C9    180.00   0.0  0
 9U4  CONST_28  C13  N12  N11  C10   180.00   0.0  0
 9U4  CONST_29  N19  C10  C9   C38     0.00   0.0  0
 9U4  CONST_30  N19  C10  N11  N12   180.00   0.0  0
 9U4  CONST_31  C35  C26  C25  C24   180.00   0.0  0
 9U4  CONST_32  C35  C26  C27  C28   180.00   0.0  0
 9U4  CONST_33  C35  C26  C27  C29     0.00   0.0  0
 9U4  CONST_34  C34  N32  C33  C29   180.00   0.0  0
 9U4  CONST_35  C34  N32  N31  C30   180.00   0.0  0
 9U4  CONST_36  H25  C28  C23  C22     0.00   0.0  0
 9U4  CONST_37  H24  C25  C24  C23   180.00   0.0  0
 9U4  CONST_38  H26  C30  C29  C27     0.00   0.0  0
 9U4  CONST_39  H27  C33  C29  C27     0.00   0.0  0
 9U4  CONST_40  O4   C3   N5   C6      0.00   0.0  0
 9U4  CONST_42  N2   C3   N5   C6    180.00   0.0  0
 9U4  CONST_44  N5   C3   N2   C1    180.00   0.0  0
 9U4  CONST_46  O4   C3   N2   C1      0.00   0.0  0
 9U4  Var_01    C9   C38  N5   C6     47.68  30.0  1
 9U4  Var_02    C9   C8   C7   C6    -15.01  30.0  1
 9U4  Var_03    C38  N5   C6   C7    -68.58  30.0  1
 9U4  Var_04    N5   C6   C7   C8     47.32  30.0  1
 9U4  Var_05    N5   C38  C9   C8    -13.92  30.0  1
 9U4  Var_06    C20  N19  C10  C9    131.68  30.0  2
 9U4  Var_07    C21  C20  N19  C10  -142.84  30.0  1
 9U4  Var_08    C23  C24  N19  C10   172.73  30.0  1
 9U4  Var_09    O16  C17  C18  C13   -56.64  30.0  1
 9U4  Var_10    O16  C15  C14  C13    56.48  30.0  1
 9U4  Var_11    C18  C17  O16  C15    60.23  30.0  1
 9U4  Var_12    C23  C22  C21  C20    46.86  30.0  1
 9U4  Var_13    C24  C23  C22  C21   -18.59  30.0  1
 9U4  Var_14    N19  C20  C21  C22   -60.02  30.0  1
 9U4  Var_15    F37  C35  C26  C25  -131.51  30.0  2
 9U4  Var_16    H28  C34  N32  C33   112.62  30.0  2
 9U4  Var_17    H9   C1   N2   C3     62.54  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
 9U4  chir_01  C13  N12  C18  C14  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
 9U4  plan-1  C27  0.020
 9U4  plan-1  C29  0.020
 9U4  plan-1  C30  0.020
 9U4  plan-1  C33  0.020
 9U4  plan-1  N31  0.020
 9U4  plan-1  N32  0.020
 9U4  plan-1  H26  0.020
 9U4  plan-1  H27  0.020
 9U4  plan-1  C34  0.020
 9U4  plan-2  C7   0.020
 9U4  plan-2  C8   0.020
 9U4  plan-2  C9   0.020
 9U4  plan-2  C10  0.020
 9U4  plan-2  C13  0.020
 9U4  plan-2  C38  0.020
 9U4  plan-2  N11  0.020
 9U4  plan-2  N12  0.020
 9U4  plan-2  N19  0.020
 9U4  plan-3  C22  0.020
 9U4  plan-3  C23  0.020
 9U4  plan-3  C24  0.020
 9U4  plan-3  C25  0.020
 9U4  plan-3  C26  0.020
 9U4  plan-3  C27  0.020
 9U4  plan-3  C28  0.020
 9U4  plan-3  C29  0.020
 9U4  plan-3  C35  0.020
 9U4  plan-3  N19  0.020
 9U4  plan-3  H24  0.020
 9U4  plan-3  H25  0.020
 9U4  plan-4  C6   0.020
 9U4  plan-4  C3   0.020
 9U4  plan-4  C1   0.020
 9U4  plan-4  C38  0.020
 9U4  plan-4  N5   0.020
 9U4  plan-4  O4   0.020
 9U4  plan-4  H8   0.020
 9U4  plan-4  N2   0.020

