# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 17:49:48 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2
#
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
 U4W  U4W  N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide  ligand  78  42  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U4W
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
 U4W  F40   F  F     0  -0.310  -9.2392   0.6007   2.2612
 U4W  C35   C  CR6   0   0.562  -8.0371   0.9775   1.8053
 U4W  C36   C  CR16  0  -0.573  -7.1886   1.6433   2.6678
 U4W  C37   C  CR6   0   0.561  -5.9600   2.0184   2.1574
 U4W  F39   F  F     0  -0.310  -5.1150   2.6776   2.9617
 U4W  C38   C  CR16  0  -0.479  -5.5734   1.7525   0.8593
 U4W  C34   C  CR16  0  -0.485  -7.7016   0.6886   0.4966
 U4W  C33   C  CR6   0   0.192  -6.4552   1.0794   0.0178
 U4W  C32   C  CH2   0  -0.630  -6.0441   0.7390  -1.3926
 U4W  C26   C  CR6   0   0.146  -5.2820  -0.5625  -1.4462
 U4W  C27   C  CR16  0  -0.308  -5.9893  -1.7835  -1.5451
 U4W  C28   C  CR16  0  -0.277  -5.3618  -3.0065  -1.5787
 U4W  C29   C  CR56  0   0.420  -3.9639  -3.0034  -1.5073
 U4W  N30   N  NR15  0  -0.560  -3.0485  -3.9942  -1.5217
 U4W  N31   N  N     0  -0.258  -1.7891  -3.5362  -1.4211
 U4W  C25   C  CR16  0  -0.390  -3.9060  -0.5758  -1.3727
 U4W  C24   C  CR56  0  -0.128  -3.2407  -1.8067  -1.3985
 U4W  C23   C  CR5   0   0.465  -1.8796  -2.2342  -1.3397
 U4W  N22   N  NH1   0  -0.748  -0.8159  -1.3588  -1.2117
 U4W  C21   C  C     0   0.560   0.5032  -1.6704  -1.0265
 U4W  O41   O  O     0  -0.481   0.8668  -2.8358  -0.9179
 U4W  C9    C  CR6   0  -0.209   1.4179  -0.5198  -0.9409
 U4W  C8    C  CR6   0   0.431   2.6725  -0.6185  -0.2706
 U4W  N7    N  NH1   0  -0.721   3.0790  -1.7872   0.2897
 U4W  C6    C  CH1   0  -0.062   4.3741  -2.0123   0.8909
 U4W  C1    C  CH2   0  -0.454   4.3192  -3.2670   1.7577
 U4W  C2    C  CH2   0  -0.463   5.6602  -3.5262   2.4349
 U4W  C3    C  CH1   0   0.084   6.7878  -3.6248   1.4200
 U4W  O42   O  OH1   0  -0.679   7.9914  -3.8442   2.1278
 U4W  C4    C  CH2   0  -0.478   6.8437  -2.3704   0.5550
 U4W  C5    C  CH2   0  -0.451   5.5059  -2.1251  -0.1334
 U4W  C13   C  CR16  0  -0.488   3.4591   0.5347  -0.1570
 U4W  C12   C  CR6   0   0.439   3.0981   1.7685  -0.7078
 U4W  C11   C  CR16  0  -0.400   1.8847   1.8316  -1.4243
 U4W  C10   C  CR16  0  -0.284   1.0927   0.7111  -1.5175
 U4W  N14   N  NT    0  -0.529   3.9222   2.8633  -0.5822
 U4W  C15   C  CH2   0  -0.308   3.5516   4.1330  -1.1770
 U4W  C16   C  CH2   0  -0.279   4.7786   4.9922  -1.4274
 U4W  N17   N  NT    0  -0.413   5.5466   5.1867  -0.2171
 U4W  C20   C  CH3   0  -0.518   6.6785   6.0583  -0.4374
 U4W  C18   C  CH2   0  -0.282   5.9590   3.8995   0.2998
 U4W  C19   C  CH2   0  -0.306   4.7559   3.0290   0.5983
 U4W  H36   H  HCR6  0   0.302  -7.4725   1.8657   3.6877
 U4W  H34   H  HCR6  0   0.276  -8.4042   0.1649  -0.1393
 U4W  H38   H  HCR6  0   0.276  -4.6014   2.0740   0.5065
 U4W  H321  H  HCH2  0   0.279  -6.9321   0.6763  -2.0244
 U4W  H322  H  HCH2  0   0.280  -5.4262   1.5425  -1.7970
 U4W  H27   H  HCR6  0   0.254  -7.0710  -1.7530  -1.6005
 U4W  H25   H  HCR6  0   0.247  -3.3559   0.3565  -1.3093
 U4W  H28   H  HCR6  0   0.272  -5.9267  -3.9252  -1.6617
 U4W  H30   H  HNR5  0   0.416  -3.2075  -4.9853  -1.5886
 U4W  H22   H  HNH1  0   0.419  -1.0823  -0.3927  -1.1160
 U4W  H10   H  HCR6  0   0.249   0.1791   0.8084  -2.0919
 U4W  H7    H  HNH1  0   0.391   2.5652  -2.6049  -0.0031
 U4W  H13   H  HCR6  0   0.259   4.4080   0.4482   0.3470
 U4W  H6    H  HCH1  0   0.225   4.5928  -1.1729   1.5618
 U4W  H11C  H  HCH2  0   0.248   3.5358  -3.1582   2.5109
 U4W  H12C  H  HCH2  0   0.224   4.0430  -4.1277   1.1377
 U4W  H51C  H  HCH2  0   0.222   5.2815  -2.9518  -0.8164
 U4W  H52C  H  HCH2  0   0.244   5.5582  -1.2226  -0.7462
 U4W  H21C  H  HCH2  0   0.220   5.8762  -2.7096   3.1328
 U4W  H22C  H  HCH2  0   0.241   5.6078  -4.4436   3.0264
 U4W  H3    H  HCH1  0   0.186   6.5749  -4.4775   0.7552
 U4W  H42   H  HOH1  0   0.446   8.7045  -3.9332   1.4877
 U4W  H41C  H  HCH2  0   0.219   7.1056  -1.5097   1.1806
 U4W  H42C  H  HCH2  0   0.236   7.6350  -2.4701  -0.1939
 U4W  H11   H  HCR6  0   0.263   1.5430   2.7415  -1.8930
 U4W  H151  H  HCH2  0   0.257   3.0720   3.9694  -2.1402
 U4W  H152  H  HCH2  0   0.223   2.8420   4.6765  -0.5380
 U4W  H191  H  HCH2  0   0.227   4.1709   3.4806   1.4111
 U4W  H192  H  HCH2  0   0.258   5.1176   2.0706   0.9591
 U4W  H161  H  HCH2  0   0.195   5.3860   4.5254  -2.2229
 U4W  H162  H  HCH2  0   0.243   4.4443   5.9615  -1.8045
 U4W  H201  H  HCH3  0   0.234   6.3386   7.0299  -0.7984
 U4W  H202  H  HCH3  0   0.234   7.2140   6.2180   0.4996
 U4W  H203  H  HCH3  0   0.193   7.3958   5.6579  -1.1708
 U4W  H181  H  HCH2  0   0.196   6.6197   3.3686  -0.4079
 U4W  H182  H  HCH2  0   0.243   6.5225   4.0419   1.2249

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
 U4W  F40  C35   single    1.340  0.020  1.340
 U4W  C35  C36   aromatic  1.381  0.020  1.381
 U4W  C35  C34   aromatic  1.382  0.020  1.382
 U4W  C36  C37   aromatic  1.382  0.020  1.382
 U4W  C37  F39   single    1.340  0.020  1.340
 U4W  C37  C38   aromatic  1.380  0.020  1.380
 U4W  C38  C33   aromatic  1.392  0.020  1.392
 U4W  C34  C33   aromatic  1.391  0.020  1.391
 U4W  C33  C32   single    1.508  0.020  1.508
 U4W  C32  C26   single    1.509  0.020  1.509
 U4W  C26  C27   aromatic  1.414  0.020  1.414
 U4W  C26  C25   aromatic  1.378  0.020  1.378
 U4W  C27  C28   aromatic  1.375  0.020  1.375
 U4W  C28  C29   aromatic  1.400  0.020  1.400
 U4W  C29  N30   aromatic  1.349  0.020  1.349
 U4W  C29  C24   aromatic  1.402  0.020  1.402
 U4W  N30  N31   aromatic  1.344  0.020  1.344
 U4W  N31  C23   aromatic  1.308  0.020  1.308
 U4W  C25  C24   aromatic  1.399  0.020  1.399
 U4W  C24  C23   aromatic  1.428  0.020  1.428
 U4W  C23  N22   single    1.384  0.020  1.384
 U4W  N22  C21   single    1.368  0.020  1.368
 U4W  C21  O41   double    1.226  0.020  1.226
 U4W  C21  C9    single    1.472  0.020  1.472
 U4W  C9   C8    aromatic  1.426  0.020  1.426
 U4W  C9   C10   aromatic  1.398  0.020  1.398
 U4W  C8   N7    single    1.358  0.020  1.358
 U4W  C8   C13   aromatic  1.401  0.020  1.401
 U4W  N7   C6    single    1.445  0.020  1.445
 U4W  C6   C1    single    1.526  0.020  1.526
 U4W  C6   C5    single    1.531  0.020  1.531
 U4W  C1   C2    single    1.524  0.020  1.524
 U4W  C2   C3    single    1.520  0.020  1.520
 U4W  C3   O42   single    1.413  0.020  1.413
 U4W  C3   C4    single    1.525  0.020  1.525
 U4W  C4   C5    single    1.524  0.020  1.524
 U4W  C13  C12   aromatic  1.399  0.020  1.399
 U4W  C12  C11   aromatic  1.411  0.020  1.411
 U4W  C12  N14   single    1.376  0.020  1.376
 U4W  C11  C10   aromatic  1.375  0.020  1.375
 U4W  N14  C15   single    1.450  0.020  1.450
 U4W  N14  C19   single    1.455  0.020  1.455
 U4W  C15  C16   single    1.519  0.020  1.519
 U4W  C16  N17   single    1.446  0.020  1.446
 U4W  N17  C20   single    1.446  0.020  1.446
 U4W  N17  C18   single    1.447  0.020  1.447
 U4W  C18  C19   single    1.515  0.020  1.515
 U4W  C36  H36   single    0.930  0.020  1.080
 U4W  C34  H34   single    0.930  0.020  1.080
 U4W  C38  H38   single    0.930  0.020  1.080
 U4W  C32  H321  single    0.970  0.020  1.090
 U4W  C32  H322  single    0.970  0.020  1.090
 U4W  C27  H27   single    0.930  0.020  1.080
 U4W  C25  H25   single    0.930  0.020  1.080
 U4W  C28  H28   single    0.930  0.020  1.080
 U4W  N30  H30   single    0.860  0.020  1.020
 U4W  N22  H22   single    0.860  0.020  1.020
 U4W  C10  H10   single    0.930  0.020  1.080
 U4W  N7   H7    single    0.890  0.020  1.040
 U4W  C13  H13   single    0.930  0.020  1.080
 U4W  C6   H6    single    0.970  0.020  1.090
 U4W  C1   H11C  single    0.970  0.020  1.090
 U4W  C1   H12C  single    0.970  0.020  1.090
 U4W  C5   H51C  single    0.970  0.020  1.090
 U4W  C5   H52C  single    0.970  0.020  1.090
 U4W  C2   H21C  single    0.970  0.020  1.090
 U4W  C2   H22C  single    0.970  0.020  1.090
 U4W  C3   H3    single    0.970  0.020  1.090
 U4W  O42  H42   single    0.850  0.020  0.980
 U4W  C4   H41C  single    0.970  0.020  1.090
 U4W  C4   H42C  single    0.970  0.020  1.090
 U4W  C11  H11   single    0.930  0.020  1.080
 U4W  C15  H151  single    0.970  0.020  1.090
 U4W  C15  H152  single    0.970  0.020  1.090
 U4W  C19  H191  single    0.970  0.020  1.090
 U4W  C19  H192  single    0.970  0.020  1.090
 U4W  C16  H161  single    0.970  0.020  1.090
 U4W  C16  H162  single    0.970  0.020  1.090
 U4W  C20  H201  single    0.970  0.020  1.090
 U4W  C20  H202  single    0.970  0.020  1.090
 U4W  C20  H203  single    0.970  0.020  1.090
 U4W  C18  H181  single    0.970  0.020  1.090
 U4W  C18  H182  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
 U4W  C34   C35  C36   122.91  3.000
 U4W  C34   C35  F40   118.78  3.000
 U4W  C36   C35  F40   118.31  3.000
 U4W  H36   C36  C37   121.71  3.000
 U4W  H36   C36  C35   121.78  3.000
 U4W  C37   C36  C35   116.51  3.000
 U4W  C38   C37  F39   118.85  3.000
 U4W  C38   C37  C36   122.95  3.000
 U4W  F39   C37  C36   118.19  3.000
 U4W  H38   C38  C33   121.00  3.000
 U4W  H38   C38  C37   120.05  3.000
 U4W  C33   C38  C37   118.95  3.000
 U4W  H34   C34  C33   121.01  3.000
 U4W  H34   C34  C35   119.99  3.000
 U4W  C33   C34  C35   119.00  3.000
 U4W  C32   C33  C34   120.18  3.000
 U4W  C32   C33  C38   120.12  3.000
 U4W  C34   C33  C38   119.68  3.000
 U4W  H322  C32  H321  106.76  3.000
 U4W  H322  C32  C26   109.62  3.000
 U4W  H321  C32  C26   109.92  3.000
 U4W  H322  C32  C33   109.56  3.000
 U4W  H321  C32  C33   109.42  3.000
 U4W  C26   C32  C33   111.44  3.000
 U4W  C25   C26  C27   119.65  3.000
 U4W  C25   C26  C32   120.71  3.000
 U4W  C27   C26  C32   119.63  3.000
 U4W  H27   C27  C28   118.64  3.000
 U4W  H27   C27  C26   118.59  3.000
 U4W  C28   C27  C26   122.77  3.000
 U4W  H28   C28  C29   121.83  3.000
 U4W  H28   C28  C27   121.27  3.000
 U4W  C29   C28  C27   116.91  3.000
 U4W  C24   C29  N30   106.12  3.000
 U4W  C24   C29  C28   121.39  3.000
 U4W  N30   C29  C28   132.50  3.000
 U4W  H30   N30  N31   119.27  3.000
 U4W  H30   N30  C29   128.10  3.000
 U4W  N31   N30  C29   112.63  3.000
 U4W  C23   N31  N30   106.21  3.000
 U4W  H25   C25  C24   121.07  3.000
 U4W  H25   C25  C26   120.09  3.000
 U4W  C24   C25  C26   118.83  3.000
 U4W  C23   C24  C25   135.71  3.000
 U4W  C23   C24  C29   103.84  3.000
 U4W  C25   C24  C29   120.45  3.000
 U4W  N22   C23  C24   123.18  3.000
 U4W  N22   C23  N31   125.63  3.000
 U4W  C24   C23  N31   111.19  3.000
 U4W  H22   N22  C21   117.45  3.000
 U4W  H22   N22  C23   114.36  3.000
 U4W  C21   N22  C23   127.57  3.000
 U4W  C9    C21  O41   123.61  3.000
 U4W  C9    C21  N22   115.40  3.000
 U4W  O41   C21  N22   120.98  3.000
 U4W  C10   C9   C8    117.37  3.000
 U4W  C10   C9   C21   121.31  3.000
 U4W  C8    C9   C21   121.32  3.000
 U4W  C13   C8   N7    120.46  3.000
 U4W  C13   C8   C9    118.38  3.000
 U4W  N7    C8   C9    121.12  3.000
 U4W  H7    N7   C6    116.79  3.000
 U4W  H7    N7   C8    115.15  3.000
 U4W  C6    N7   C8    125.01  3.000
 U4W  H6    C6   C5    108.56  3.000
 U4W  H6    C6   C1    106.80  3.000
 U4W  C5    C6   C1    110.25  3.000
 U4W  H6    C6   N7    108.30  3.000
 U4W  C5    C6   N7    113.31  3.000
 U4W  C1    C6   N7    109.39  3.000
 U4W  H12C  C1   H11C  106.72  3.000
 U4W  H12C  C1   C2    109.83  3.000
 U4W  H11C  C1   C2    109.97  3.000
 U4W  H12C  C1   C6    109.48  3.000
 U4W  H11C  C1   C6    109.61  3.000
 U4W  C2    C1   C6    111.13  3.000
 U4W  H22C  C2   H21C  106.88  3.000
 U4W  H22C  C2   C3    110.02  3.000
 U4W  H21C  C2   C3    109.10  3.000
 U4W  H22C  C2   C1    109.94  3.000
 U4W  H21C  C2   C1    109.24  3.000
 U4W  C3    C2   C1    111.53  3.000
 U4W  H3    C3   C4    107.55  3.000
 U4W  H3    C3   O42   110.27  3.000
 U4W  C4    C3   O42   112.37  3.000
 U4W  H3    C3   C2    108.03  3.000
 U4W  C4    C3   C2    110.64  3.000
 U4W  O42   C3   C2    107.90  3.000
 U4W  H42   O42  C3    108.20  3.000
 U4W  H42C  C4   H41C  106.83  3.000
 U4W  H42C  C4   C5    109.89  3.000
 U4W  H41C  C4   C5    109.95  3.000
 U4W  H42C  C4   C3    109.87  3.000
 U4W  H41C  C4   C3    109.34  3.000
 U4W  C5    C4   C3    110.88  3.000
 U4W  H52C  C5   H51C  106.48  3.000
 U4W  H52C  C5   C4    110.14  3.000
 U4W  H51C  C5   C4    109.87  3.000
 U4W  H52C  C5   C6    110.49  3.000
 U4W  H51C  C5   C6    108.74  3.000
 U4W  C4    C5   C6    111.01  3.000
 U4W  H13   C13  C12   118.83  3.000
 U4W  H13   C13  C8    117.79  3.000
 U4W  C12   C13  C8    123.33  3.000
 U4W  N14   C12  C11   121.74  3.000
 U4W  N14   C12  C13   120.75  3.000
 U4W  C11   C12  C13   117.49  3.000
 U4W  H11   C11  C10   118.38  3.000
 U4W  H11   C11  C12   122.05  3.000
 U4W  C10   C11  C12   119.56  3.000
 U4W  H10   C10  C11   116.63  3.000
 U4W  H10   C10  C9    119.60  3.000
 U4W  C11   C10  C9    123.75  3.000
 U4W  C19   N14  C15   112.31  3.000
 U4W  C19   N14  C12   120.53  3.000
 U4W  C15   N14  C12   120.40  3.000
 U4W  H152  C15  H151  107.73  3.000
 U4W  H152  C15  C16   109.74  3.000
 U4W  H151  C15  C16   107.17  3.000
 U4W  H152  C15  N14   111.07  3.000
 U4W  H151  C15  N14   110.12  3.000
 U4W  C16   C15  N14   110.88  3.000
 U4W  H162  C16  H161  107.14  3.000
 U4W  H162  C16  N17   109.39  3.000
 U4W  H161  C16  N17   111.56  3.000
 U4W  H162  C16  C15   108.16  3.000
 U4W  H161  C16  C15   108.90  3.000
 U4W  N17   C16  C15   111.54  3.000
 U4W  C18   N17  C20   111.57  3.000
 U4W  C18   N17  C16   109.30  3.000
 U4W  C20   N17  C16   111.68  3.000
 U4W  H203  C20  H202  107.79  3.000
 U4W  H203  C20  H201  107.85  3.000
 U4W  H202  C20  H201  107.87  3.000
 U4W  H203  C20  N17   113.10  3.000
 U4W  H202  C20  N17   109.98  3.000
 U4W  H201  C20  N17   110.09  3.000
 U4W  H182  C18  H181  107.26  3.000
 U4W  H182  C18  C19   108.52  3.000
 U4W  H181  C18  C19   108.98  3.000
 U4W  H182  C18  N17   109.48  3.000
 U4W  H181  C18  N17   111.67  3.000
 U4W  C19   C18  N17   110.81  3.000
 U4W  H192  C19  H191  107.12  3.000
 U4W  H192  C19  C18   107.94  3.000
 U4W  H191  C19  C18   109.42  3.000
 U4W  H192  C19  N14   111.10  3.000
 U4W  H191  C19  N14   110.00  3.000
 U4W  C18   C19  N14   111.15  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
 U4W  CONST_01  C38   C37  C36  C35     0.00   0.0  0
 U4W  CONST_02  C38   C33  C34  C35     0.00   0.0  0
 U4W  CONST_03  C33   C34  C35  C36     0.00   0.0  0
 U4W  CONST_04  C33   C38  C37  C36     0.00   0.0  0
 U4W  CONST_05  C34   C35  C36  C37     0.00   0.0  0
 U4W  CONST_06  C34   C33  C38  C37     0.00   0.0  0
 U4W  CONST_07  C29   C28  C27  C26     0.00   0.0  0
 U4W  CONST_08  C29   C24  C25  C26     0.00   0.0  0
 U4W  CONST_09  C23   C24  C25  C26   180.00   0.0  0
 U4W  CONST_10  C24   C25  C26  C27     0.00   0.0  0
 U4W  CONST_11  N30   C29  C28  C27   180.00   0.0  0
 U4W  CONST_12  C24   C29  C28  C27     0.00   0.0  0
 U4W  CONST_13  C25   C26  C27  C28     0.00   0.0  0
 U4W  CONST_14  N31   N30  C29  C28   180.00   0.0  0
 U4W  CONST_15  C25   C24  C29  C28     0.00   0.0  0
 U4W  CONST_16  C23   C24  C29  C28   180.00   0.0  0
 U4W  CONST_17  C23   N31  N30  C29     0.00   0.0  0
 U4W  CONST_18  N31   C23  C24  C29     0.00   0.0  0
 U4W  CONST_19  C25   C24  C29  N30   180.00   0.0  0
 U4W  CONST_20  C23   C24  C29  N30     0.00   0.0  0
 U4W  CONST_21  C24   C23  N31  N30     0.00   0.0  0
 U4W  CONST_22  C24   C29  N30  N31     0.00   0.0  0
 U4W  CONST_23  C25   C24  C23  N31   180.00   0.0  0
 U4W  CONST_24  C12   C13  C8   C9      0.00   0.0  0
 U4W  CONST_25  C12   C11  C10  C9      0.00   0.0  0
 U4W  CONST_26  C11   C10  C9   C8      0.00   0.0  0
 U4W  CONST_27  C11   C12  C13  C8      0.00   0.0  0
 U4W  CONST_28  C10   C9   C8   C13     0.00   0.0  0
 U4W  CONST_29  C10   C11  C12  C13     0.00   0.0  0
 U4W  CONST_30  N14   C12  C13  C8    180.00   0.0  0
 U4W  CONST_31  N14   C12  C11  C10   180.00   0.0  0
 U4W  CONST_32  C37   C36  C35  F40   180.00   0.0  0
 U4W  CONST_33  C33   C34  C35  F40   180.00   0.0  0
 U4W  CONST_34  F39   C37  C36  C35   180.00   0.0  0
 U4W  CONST_35  C32   C33  C34  C35   180.00   0.0  0
 U4W  CONST_36  C32   C33  C38  C37   180.00   0.0  0
 U4W  CONST_37  C33   C38  C37  F39   180.00   0.0  0
 U4W  CONST_38  C28   C27  C26  C32   180.00   0.0  0
 U4W  CONST_39  C24   C25  C26  C32   180.00   0.0  0
 U4W  CONST_40  N22   C23  C24  C29   180.00   0.0  0
 U4W  CONST_41  N22   C23  N31  N30   180.00   0.0  0
 U4W  CONST_42  N22   C23  C24  C25     0.00   0.0  0
 U4W  CONST_43  C13   C8   C9   C21   180.00   0.0  0
 U4W  CONST_44  C11   C10  C9   C21   180.00   0.0  0
 U4W  CONST_45  C10   C9   C8   N7    180.00   0.0  0
 U4W  CONST_46  C12   C13  C8   N7    180.00   0.0  0
 U4W  CONST_47  C6    N7   C8   C9    180.00   0.0  0
 U4W  CONST_48  C13   C8   N7   C6      0.00   0.0  0
 U4W  CONST_49  H34   C34  C35  C36   180.00   0.0  0
 U4W  CONST_50  H38   C38  C37  C36   180.00   0.0  0
 U4W  CONST_51  H36   C36  C37  C38   180.00   0.0  0
 U4W  CONST_52  H28   C28  C27  C26   180.00   0.0  0
 U4W  CONST_53  H25   C25  C26  C27   180.00   0.0  0
 U4W  CONST_54  H30   N30  C29  C28     0.00   0.0  0
 U4W  CONST_55  H27   C27  C28  C29   180.00   0.0  0
 U4W  CONST_56  H13   C13  C8   C9    180.00   0.0  0
 U4W  CONST_57  H11   C11  C10  C9    180.00   0.0  0
 U4W  CONST_58  H10   C10  C9   C8    180.00   0.0  0
 U4W  CONST_59  C9    C21  N22  C23   180.00   0.0  0
 U4W  CONST_60  C21   N22  C23  N31     0.00   0.0  0
 U4W  CONST_61  C21   N22  C23  C24   180.00   0.0  0
 U4W  CONST_62  H22   N22  C23  N31   180.00   0.0  0
 U4W  CONST_64  O41   C21  N22  C23     0.00   0.0  0
 U4W  Var_01    C3    C2   C1   C6    -56.03  30.0  1
 U4W  Var_02    C3    C4   C5   C6     57.09  30.0  1
 U4W  Var_03    C15   N14  C12  C13   178.89  30.0  2
 U4W  Var_04    C16   C15  N14  C12  -156.42  30.0  1
 U4W  Var_05    C18   C19  N14  C12   155.61  30.0  1
 U4W  Var_06    N17   C16  C15  N14   -55.52  30.0  1
 U4W  Var_07    N17   C18  C19  N14    56.59  30.0  1
 U4W  Var_08    C18   N17  C16  C15    58.92  30.0  1
 U4W  Var_09    C19   C18  N17  C16   -59.22  30.0  1
 U4W  Var_10    C26   C32  C33  C38    85.38  30.0  2
 U4W  Var_11    C27   C26  C32  C33    85.98  30.0  2
 U4W  Var_12    C8    C9   C21  N22   155.98  30.0  2
 U4W  Var_13    H201  C20  N17  C16    59.01  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
 U4W  chir_01  C6  N7   C1  C5  negativ
 U4W  chir_02  C3  O42  C2  C4  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
 U4W  plan-1  F40  0.020
 U4W  plan-1  C35  0.020
 U4W  plan-1  C36  0.020
 U4W  plan-1  C37  0.020
 U4W  plan-1  F39  0.020
 U4W  plan-1  C38  0.020
 U4W  plan-1  C34  0.020
 U4W  plan-1  C33  0.020
 U4W  plan-1  C32  0.020
 U4W  plan-1  H36  0.020
 U4W  plan-1  H34  0.020
 U4W  plan-1  H38  0.020
 U4W  plan-2  C21  0.020
 U4W  plan-2  C9   0.020
 U4W  plan-2  C8   0.020
 U4W  plan-2  N7   0.020
 U4W  plan-2  C13  0.020
 U4W  plan-2  C12  0.020
 U4W  plan-2  C11  0.020
 U4W  plan-2  C10  0.020
 U4W  plan-2  N14  0.020
 U4W  plan-2  H10  0.020
 U4W  plan-2  H13  0.020
 U4W  plan-2  H11  0.020
 U4W  plan-3  C23  0.020
 U4W  plan-3  N22  0.020
 U4W  plan-3  C21  0.020
 U4W  plan-3  O41  0.020
 U4W  plan-3  C9   0.020
 U4W  plan-3  H22  0.020
 U4W  plan-4  C32  0.020
 U4W  plan-4  C26  0.020
 U4W  plan-4  C27  0.020
 U4W  plan-4  C28  0.020
 U4W  plan-4  C29  0.020
 U4W  plan-4  N30  0.020
 U4W  plan-4  N31  0.020
 U4W  plan-4  C25  0.020
 U4W  plan-4  C24  0.020
 U4W  plan-4  C23  0.020
 U4W  plan-4  N22  0.020
 U4W  plan-4  H27  0.020
 U4W  plan-4  H25  0.020
 U4W  plan-4  H28  0.020
 U4W  plan-4  H30  0.020
 U4W  plan-5  C8   0.020
 U4W  plan-5  N7   0.020
 U4W  plan-5  C6   0.020
 U4W  plan-5  H7   0.020

