# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 19:33:52 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(F)cc5
#
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
 5HV  5HV  N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide  ligand  85  47  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5HV
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
 5HV  C01  C  CH3   0  -0.667  -2.2737   5.7729   3.3733
 5HV  C05  C  CH2   0  -0.284  -2.7422   5.3978   1.9773
 5HV  N08  N  NT    0  -0.415  -3.6967   4.2990   1.9698
 5HV  C09  C  CH2   0  -0.289  -5.0242   4.6816   2.4297
 5HV  C12  C  CH3   0  -0.659  -5.7880   3.5026   3.0114
 5HV  C16  C  CH2   0  -0.286  -3.7328   3.6296   0.6847
 5HV  C19  C  CH2   0  -0.343  -2.6306   2.5777   0.5942
 5HV  N22  N  NT    0  -0.443  -2.5161   2.0199  -0.7422
 5HV  C23  C  CH2   0  -0.447  -1.6661   2.7649  -1.6693
 5HV  C26  C  CR6   0   0.144  -0.2220   2.3801  -1.4822
 5HV  C27  C  CR16  0  -0.264   0.2614   1.1838  -2.0087
 5HV  C29  C  CR16  0  -0.286   1.5596   0.7768  -1.7621
 5HV  C31  C  CR6   0   0.078   2.4146   1.5457  -0.9713
 5HV  C32  C  CR16  0  -0.300   1.9391   2.7535  -0.4652
 5HV  C34  C  CR16  0  -0.299   0.6401   3.1666  -0.7253
 5HV  C36  C  CR6   0   0.098   3.7734   1.0665  -0.6618
 5HV  C37  C  CR16  0  -0.290   4.3150   1.2382   0.6109
 5HV  C39  C  CR16  0  -0.256   5.5667   0.7383   0.9284
 5HV  C41  C  CR6   0  -0.216   6.3069   0.0623  -0.0324
 5HV  C42  C  CR16  0  -0.259   5.7848  -0.1083  -1.3108
 5HV  C44  C  CR16  0  -0.296   4.5321   0.3916  -1.6191
 5HV  C46  C  CT    0   1.050   7.6294  -0.5448   0.3076
 5HV  F47  F  F     0  -0.314   7.5145  -1.8555   0.5765
 5HV  F48  F  F     0  -0.311   8.5071  -0.4399  -0.6989
 5HV  F49  F  F     0  -0.305   8.1945   0.0204   1.3796
 5HV  C50  C  C     0   0.581  -3.0952   0.8794  -1.1514
 5HV  O51  O  O     0  -0.477  -3.0297   0.4537  -2.2930
 5HV  C52  C  CH2   0  -0.505  -3.8887   0.0793  -0.1134
 5HV  N55  N  NR6   0  -0.517  -4.0629  -1.2785  -0.5768
 5HV  C56  C  CR56  0   0.390  -5.2026  -1.6836  -1.2094
 5HV  C57  C  CH2   0  -0.518  -6.4224  -0.8492  -1.4312
 5HV  C60  C  CH2   0  -0.462  -7.4483  -1.8923  -1.9178
 5HV  C63  C  CH2   0  -0.478  -6.6392  -3.1120  -2.4035
 5HV  C66  C  CR56  0  -0.193  -5.3155  -2.9213  -1.7327
 5HV  C67  C  CR6   0   0.441  -4.2134  -3.8423  -1.6580
 5HV  O68  O  O     0  -0.480  -4.2355  -4.9784  -2.1166
 5HV  N69  N  N     0  -0.481  -3.0786  -3.3628  -1.0250
 5HV  C70  C  CR6   0   0.347  -3.0278  -2.1691  -0.5485
 5HV  S71  S  S2    0   0.075  -1.5492  -1.5860   0.2029
 5HV  C72  C  CH2   0  -0.612  -0.4863  -3.0612   0.0904
 5HV  C75  C  CR6   0   0.083   0.7963  -2.7325   0.7956
 5HV  C76  C  CR16  0  -0.272   1.9416  -2.4070   0.0761
 5HV  C78  C  CR16  0  -0.381   3.1307  -2.1006   0.7225
 5HV  C80  C  CR6   0   0.520   3.1516  -2.1155   2.1026
 5HV  F81  F  F     0  -0.312   4.2953  -1.8213   2.7396
 5HV  C82  C  CR16  0  -0.396   2.0329  -2.4294   2.8521
 5HV  C84  C  CR16  0  -0.261   0.8561  -2.7375   2.1875
 5HV  H1   H  HCH3  0   0.229  -1.5150   6.5536   3.3177
 5HV  H2   H  HCH3  0   0.224  -3.0832   6.1523   3.9975
 5HV  H3   H  HCH3  0   0.223  -1.8379   4.9096   3.8766
 5HV  H4   H  HCH2  0   0.201  -3.1410   6.2848   1.4592
 5HV  H5   H  HCH2  0   0.221  -1.8648   5.0887   1.4032
 5HV  H7   H  HCH2  0   0.231  -4.9194   5.4390   3.2075
 5HV  H8   H  HCH2  0   0.202  -5.6089   5.1540   1.6248
 5HV  H9   H  HCH3  0   0.226  -6.7856   3.8085   3.3273
 5HV  H10  H  HCH3  0   0.217  -5.9092   2.6920   2.2903
 5HV  H11  H  HCH3  0   0.223  -5.2634   3.1009   3.8785
 5HV  H12  H  HCH2  0   0.240  -4.6976   3.1330   0.5583
 5HV  H13  H  HCH2  0   0.223  -3.6508   4.3372  -0.1552
 5HV  H14  H  HCH2  0   0.266  -1.6622   3.0063   0.8600
 5HV  H15  H  HCH2  0   0.265  -2.8081   1.8027   1.3373
 5HV  H16  H  HCH2  0   0.286  -1.9950   2.5759  -2.6892
 5HV  H17  H  HCH2  0   0.277  -1.8065   3.8305  -1.4807
 5HV  H18  H  HCR6  0   0.255  -0.3884   0.5571  -2.6044
 5HV  H19  H  HCR6  0   0.252   1.9016  -0.1670  -2.1667
 5HV  H20  H  HCR6  0   0.258   2.5873   3.3868   0.1274
 5HV  H21  H  HCR6  0   0.256   0.3032   4.1193  -0.3328
 5HV  H22  H  HCR6  0   0.265   3.7419   1.7398   1.3798
 5HV  H23  H  HCR6  0   0.271   5.9457   0.8773   1.9315
 5HV  H24  H  HCR6  0   0.276   6.3449  -0.6282  -2.0770
 5HV  H25  H  HCR6  0   0.265   4.1466   0.2588  -2.6219
 5HV  H26  H  HCH2  0   0.319  -3.4231   0.0592   0.8712
 5HV  H27  H  HCH2  0   0.337  -4.8668   0.5365   0.0350
 5HV  H28  H  HCH2  0   0.275  -6.7600  -0.3308  -0.5319
 5HV  H29  H  HCH2  0   0.277  -6.2150  -0.0834  -2.1850
 5HV  H30  H  HCH2  0   0.251  -8.0811  -2.1851  -1.0800
 5HV  H31  H  HCH2  0   0.249  -8.0994  -1.4872  -2.6903
 5HV  H32  H  HCH2  0   0.249  -7.1157  -4.0557  -2.1339
 5HV  H33  H  HCH2  0   0.248  -6.5221  -3.1190  -3.4910
 5HV  H34  H  HCH2  0   0.307  -1.0072  -3.8949   0.5578
 5HV  H35  H  HCH2  0   0.305  -0.3225  -3.2976  -0.9591
 5HV  H36  H  HCR6  0   0.268   1.9130  -2.3998  -1.0062
 5HV  H37  H  HCR6  0   0.280   4.0225  -1.8538   0.1616
 5HV  H38  H  HCR6  0   0.281   2.0800  -2.4376   3.9330
 5HV  H39  H  HCR6  0   0.268  -0.0259  -2.9885   2.7642

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
 5HV  O68  C67  double    1.225  0.020  1.225
 5HV  C63  C60  single    1.542  0.020  1.542
 5HV  C63  C66  single    1.496  0.020  1.496
 5HV  C60  C57  single    1.542  0.020  1.542
 5HV  C67  C66  single    1.438  0.020  1.438
 5HV  C67  N69  single    1.385  0.020  1.385
 5HV  C66  C56  double    1.348  0.020  1.348
 5HV  C57  C56  single    1.495  0.020  1.495
 5HV  C56  N55  single    1.365  0.020  1.365
 5HV  N69  C70  double    1.286  0.020  1.286
 5HV  N55  C70  single    1.366  0.020  1.366
 5HV  N55  C52  single    1.445  0.020  1.445
 5HV  C70  S71  single    1.758  0.020  1.758
 5HV  C12  C09  single    1.521  0.020  1.521
 5HV  O51  C50  double    1.220  0.020  1.220
 5HV  C72  S71  single    1.822  0.020  1.822
 5HV  C72  C75  single    1.500  0.020  1.500
 5HV  C52  C50  single    1.532  0.020  1.532
 5HV  C50  N22  single    1.343  0.020  1.343
 5HV  C09  N08  single    1.456  0.020  1.456
 5HV  C75  C84  aromatic  1.393  0.020  1.393
 5HV  C75  C76  aromatic  1.391  0.020  1.391
 5HV  C84  C82  aromatic  1.386  0.020  1.386
 5HV  C16  N08  single    1.449  0.020  1.449
 5HV  C16  C19  single    1.526  0.020  1.526
 5HV  N22  C19  single    1.453  0.020  1.453
 5HV  N22  C23  single    1.462  0.020  1.462
 5HV  N08  C05  single    1.456  0.020  1.456
 5HV  C76  C78  aromatic  1.388  0.020  1.388
 5HV  C82  C80  aromatic  1.383  0.020  1.383
 5HV  C05  C01  single    1.520  0.020  1.520
 5HV  C23  C26  single    1.506  0.020  1.506
 5HV  C78  C80  aromatic  1.380  0.020  1.380
 5HV  C80  F81  single    1.342  0.020  1.342
 5HV  C34  C26  aromatic  1.391  0.020  1.391
 5HV  C34  C32  aromatic  1.388  0.020  1.388
 5HV  C26  C27  aromatic  1.393  0.020  1.393
 5HV  C32  C31  aromatic  1.393  0.020  1.393
 5HV  C27  C29  aromatic  1.383  0.020  1.383
 5HV  C31  C29  aromatic  1.396  0.020  1.396
 5HV  C31  C36  single    1.474  0.020  1.474
 5HV  C44  C36  aromatic  1.395  0.020  1.395
 5HV  C44  C42  aromatic  1.384  0.020  1.384
 5HV  C36  C37  aromatic  1.394  0.020  1.394
 5HV  C42  C41  aromatic  1.391  0.020  1.391
 5HV  C37  C39  aromatic  1.385  0.020  1.385
 5HV  C41  C39  aromatic  1.389  0.020  1.389
 5HV  C41  C46  single    1.494  0.020  1.494
 5HV  F48  C46  single    1.340  0.020  1.340
 5HV  C46  F47  single    1.343  0.020  1.343
 5HV  C46  F49  single    1.337  0.020  1.337
 5HV  C01  H1   single    0.970  0.020  1.090
 5HV  C01  H2   single    0.970  0.020  1.090
 5HV  C01  H3   single    0.970  0.020  1.090
 5HV  C05  H4   single    0.970  0.020  1.090
 5HV  C05  H5   single    0.970  0.020  1.090
 5HV  C09  H7   single    0.970  0.020  1.090
 5HV  C09  H8   single    0.970  0.020  1.090
 5HV  C12  H9   single    0.970  0.020  1.090
 5HV  C12  H10  single    0.970  0.020  1.090
 5HV  C12  H11  single    0.970  0.020  1.090
 5HV  C16  H12  single    0.970  0.020  1.090
 5HV  C16  H13  single    0.970  0.020  1.090
 5HV  C19  H14  single    0.970  0.020  1.090
 5HV  C19  H15  single    0.970  0.020  1.090
 5HV  C23  H16  single    0.970  0.020  1.090
 5HV  C23  H17  single    0.970  0.020  1.090
 5HV  C27  H18  single    0.930  0.020  1.080
 5HV  C29  H19  single    0.930  0.020  1.080
 5HV  C32  H20  single    0.930  0.020  1.080
 5HV  C34  H21  single    0.930  0.020  1.080
 5HV  C37  H22  single    0.930  0.020  1.080
 5HV  C39  H23  single    0.930  0.020  1.080
 5HV  C42  H24  single    0.930  0.020  1.080
 5HV  C44  H25  single    0.930  0.020  1.080
 5HV  C52  H26  single    0.970  0.020  1.090
 5HV  C52  H27  single    0.970  0.020  1.090
 5HV  C57  H28  single    0.970  0.020  1.090
 5HV  C57  H29  single    0.970  0.020  1.090
 5HV  C60  H30  single    0.970  0.020  1.090
 5HV  C60  H31  single    0.970  0.020  1.090
 5HV  C63  H32  single    0.970  0.020  1.090
 5HV  C63  H33  single    0.970  0.020  1.090
 5HV  C72  H34  single    0.970  0.020  1.090
 5HV  C72  H35  single    0.970  0.020  1.090
 5HV  C76  H36  single    0.930  0.020  1.080
 5HV  C78  H37  single    0.930  0.020  1.080
 5HV  C82  H38  single    0.930  0.020  1.080
 5HV  C84  H39  single    0.930  0.020  1.080

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
 5HV  H3   C01  H2   107.94  3.000
 5HV  H3   C01  H1   108.21  3.000
 5HV  H2   C01  H1   107.26  3.000
 5HV  H3   C01  C05  110.61  3.000
 5HV  H2   C01  C05  112.52  3.000
 5HV  H1   C01  C05  110.15  3.000
 5HV  H5   C05  H4   105.74  3.000
 5HV  H5   C05  N08  108.07  3.000
 5HV  H4   C05  N08  111.59  3.000
 5HV  H5   C05  C01  107.75  3.000
 5HV  H4   C05  C01  110.17  3.000
 5HV  N08  C05  C01  113.15  3.000
 5HV  C16  N08  C09  112.25  3.000
 5HV  C16  N08  C05  111.69  3.000
 5HV  C09  N08  C05  113.44  3.000
 5HV  H8   C09  H7   105.92  3.000
 5HV  H8   C09  C12  110.21  3.000
 5HV  H7   C09  C12  108.29  3.000
 5HV  H8   C09  N08  111.47  3.000
 5HV  H7   C09  N08  108.67  3.000
 5HV  C12  C09  N08  112.03  3.000
 5HV  H11  C12  H10  107.78  3.000
 5HV  H11  C12  H9   108.26  3.000
 5HV  H10  C12  H9   107.34  3.000
 5HV  H11  C12  C09  110.38  3.000
 5HV  H10  C12  C09  112.26  3.000
 5HV  H9   C12  C09  110.67  3.000
 5HV  H13  C16  H12  105.64  3.000
 5HV  H13  C16  C19  110.11  3.000
 5HV  H12  C16  C19  108.52  3.000
 5HV  H13  C16  N08  112.18  3.000
 5HV  H12  C16  N08  109.54  3.000
 5HV  C19  C16  N08  110.66  3.000
 5HV  H15  C19  H14  104.95  3.000
 5HV  H15  C19  N22  111.57  3.000
 5HV  H14  C19  N22  107.75  3.000
 5HV  H15  C19  C16  109.42  3.000
 5HV  H14  C19  C16  110.83  3.000
 5HV  N22  C19  C16  112.09  3.000
 5HV  C50  N22  C23  119.36  3.000
 5HV  C23  N22  C19  115.70  3.000
 5HV  C50  N22  C19  124.91  3.000
 5HV  H17  C23  H16  107.01  3.000
 5HV  H17  C23  C26  110.57  3.000
 5HV  H16  C23  C26  111.21  3.000
 5HV  H17  C23  N22  108.26  3.000
 5HV  H16  C23  N22  109.28  3.000
 5HV  C26  C23  N22  110.40  3.000
 5HV  C34  C26  C27  118.43  3.000
 5HV  C27  C26  C23  120.33  3.000
 5HV  C34  C26  C23  121.15  3.000
 5HV  H18  C27  C29  119.45  3.000
 5HV  H18  C27  C26  119.81  3.000
 5HV  C29  C27  C26  120.73  3.000
 5HV  H19  C29  C31  119.91  3.000
 5HV  H19  C29  C27  119.12  3.000
 5HV  C31  C29  C27  120.94  3.000
 5HV  C36  C31  C32  121.35  3.000
 5HV  C36  C31  C29  120.31  3.000
 5HV  C32  C31  C29  118.32  3.000
 5HV  H20  C32  C34  119.26  3.000
 5HV  H20  C32  C31  120.10  3.000
 5HV  C34  C32  C31  120.63  3.000
 5HV  H21  C34  C32  118.99  3.000
 5HV  H21  C34  C26  120.09  3.000
 5HV  C32  C34  C26  120.92  3.000
 5HV  C44  C36  C37  118.35  3.000
 5HV  C37  C36  C31  120.66  3.000
 5HV  C44  C36  C31  120.96  3.000
 5HV  H22  C37  C39  118.88  3.000
 5HV  H22  C37  C36  120.01  3.000
 5HV  C39  C37  C36  121.07  3.000
 5HV  H23  C39  C41  121.18  3.000
 5HV  H23  C39  C37  118.89  3.000
 5HV  C41  C39  C37  119.93  3.000
 5HV  C46  C41  C42  119.43  3.000
 5HV  C46  C41  C39  120.80  3.000
 5HV  C42  C41  C39  119.70  3.000
 5HV  H24  C42  C44  118.97  3.000
 5HV  H24  C42  C41  121.01  3.000
 5HV  C44  C42  C41  120.01  3.000
 5HV  H25  C44  C42  118.98  3.000
 5HV  H25  C44  C36  120.09  3.000
 5HV  C42  C44  C36  120.93  3.000
 5HV  F49  C46  F48  107.00  3.000
 5HV  F49  C46  F47  106.75  3.000
 5HV  F48  C46  F47  106.43  3.000
 5HV  F49  C46  C41  112.63  3.000
 5HV  F47  C46  C41  111.49  3.000
 5HV  F48  C46  C41  112.16  3.000
 5HV  C52  C50  O51  118.66  3.000
 5HV  C52  C50  N22  117.42  3.000
 5HV  O51  C50  N22  123.93  3.000
 5HV  H27  C52  H26  105.57  3.000
 5HV  H27  C52  N55  109.25  3.000
 5HV  H26  C52  N55  108.91  3.000
 5HV  H27  C52  C50  109.75  3.000
 5HV  H26  C52  C50  113.62  3.000
 5HV  N55  C52  C50  109.62  3.000
 5HV  C70  N55  C56  116.67  3.000
 5HV  C70  N55  C52  120.97  3.000
 5HV  C56  N55  C52  121.87  3.000
 5HV  C66  C56  C57  112.74  3.000
 5HV  C57  C56  N55  125.78  3.000
 5HV  C66  C56  N55  121.48  3.000
 5HV  H29  C57  H28  107.09  3.000
 5HV  H29  C57  C60  112.47  3.000
 5HV  H28  C57  C60  112.06  3.000
 5HV  H29  C57  C56  109.77  3.000
 5HV  H28  C57  C56  113.28  3.000
 5HV  C60  C57  C56  102.25  3.000
 5HV  H31  C60  H30  107.35  3.000
 5HV  H31  C60  C63  112.62  3.000
 5HV  H30  C60  C63  109.52  3.000
 5HV  H31  C60  C57  111.73  3.000
 5HV  H30  C60  C57  108.99  3.000
 5HV  C63  C60  C57  106.58  3.000
 5HV  H33  C63  H32  106.68  3.000
 5HV  H33  C63  C66  110.60  3.000
 5HV  H32  C63  C66  112.70  3.000
 5HV  H33  C63  C60  111.98  3.000
 5HV  H32  C63  C60  112.15  3.000
 5HV  C66  C63  C60  102.83  3.000
 5HV  C67  C66  C63  128.28  3.000
 5HV  C67  C66  C56  120.23  3.000
 5HV  C63  C66  C56  111.41  3.000
 5HV  N69  C67  O68  120.45  3.000
 5HV  N69  C67  C66  115.46  3.000
 5HV  O68  C67  C66  124.09  3.000
 5HV  C70  N69  C67  121.53  3.000
 5HV  S71  C70  N69  119.95  3.000
 5HV  S71  C70  N55  115.47  3.000
 5HV  N69  C70  N55  124.57  3.000
 5HV  C72  S71  C70  101.29  3.000
 5HV  H35  C72  H34  108.64  3.000
 5HV  H35  C72  C75  111.86  3.000
 5HV  H34  C72  C75  112.03  3.000
 5HV  H35  C72  S71  108.86  3.000
 5HV  H34  C72  S71  108.33  3.000
 5HV  C75  C72  S71  107.00  3.000
 5HV  C84  C75  C76  118.83  3.000
 5HV  C76  C75  C72  120.80  3.000
 5HV  C84  C75  C72  120.37  3.000
 5HV  H36  C76  C78  119.13  3.000
 5HV  H36  C76  C75  119.79  3.000
 5HV  C78  C76  C75  121.07  3.000
 5HV  H37  C78  C80  120.55  3.000
 5HV  H37  C78  C76  121.01  3.000
 5HV  C80  C78  C76  118.45  3.000
 5HV  C82  C80  F81  118.82  3.000
 5HV  F81  C80  C78  119.03  3.000
 5HV  C82  C80  C78  122.15  3.000
 5HV  H38  C82  C84  120.94  3.000
 5HV  H38  C82  C80  120.54  3.000
 5HV  C84  C82  C80  118.52  3.000
 5HV  H39  C84  C82  119.17  3.000
 5HV  H39  C84  C75  119.85  3.000
 5HV  C82  C84  C75  120.97  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
 5HV  CONST_01  C31  C32  C34  C26     0.00   0.0  0
 5HV  CONST_02  C31  C29  C27  C26     0.00   0.0  0
 5HV  CONST_03  C32  C34  C26  C27     0.00   0.0  0
 5HV  CONST_04  C32  C31  C29  C27     0.00   0.0  0
 5HV  CONST_05  C36  C31  C29  C27   180.00   0.0  0
 5HV  CONST_06  C34  C26  C27  C29     0.00   0.0  0
 5HV  CONST_07  C34  C32  C31  C29     0.00   0.0  0
 5HV  CONST_10  C42  C44  C36  C31   180.00   0.0  0
 5HV  CONST_11  C39  C37  C36  C31   180.00   0.0  0
 5HV  CONST_14  C36  C31  C32  C34   180.00   0.0  0
 5HV  CONST_15  C41  C42  C44  C36     0.00   0.0  0
 5HV  CONST_16  C41  C39  C37  C36     0.00   0.0  0
 5HV  CONST_17  C42  C44  C36  C37     0.00   0.0  0
 5HV  CONST_18  C42  C41  C39  C37     0.00   0.0  0
 5HV  CONST_19  C44  C36  C37  C39     0.00   0.0  0
 5HV  CONST_20  C44  C42  C41  C39     0.00   0.0  0
 5HV  CONST_21  C80  C82  C84  C75     0.00   0.0  0
 5HV  CONST_22  C80  C78  C76  C75     0.00   0.0  0
 5HV  CONST_23  C82  C84  C75  C76     0.00   0.0  0
 5HV  CONST_24  C82  C80  C78  C76     0.00   0.0  0
 5HV  CONST_25  C84  C75  C76  C78     0.00   0.0  0
 5HV  CONST_26  C84  C82  C80  C78     0.00   0.0  0
 5HV  CONST_27  C67  N69  C70  N55     0.00   0.0  0
 5HV  CONST_28  N69  C70  N55  C56     0.00   0.0  0
 5HV  CONST_29  C32  C34  C26  C23   180.00   0.0  0
 5HV  CONST_30  C29  C27  C26  C23   180.00   0.0  0
 5HV  CONST_31  C46  C41  C39  C37   180.00   0.0  0
 5HV  CONST_32  C46  C41  C42  C44   180.00   0.0  0
 5HV  CONST_33  C82  C84  C75  C72   180.00   0.0  0
 5HV  CONST_34  C78  C76  C75  C72   180.00   0.0  0
 5HV  CONST_35  F81  C80  C78  C76   180.00   0.0  0
 5HV  CONST_36  C84  C82  C80  F81   180.00   0.0  0
 5HV  CONST_37  N69  C70  N55  C52   180.00   0.0  0
 5HV  CONST_38  S71  C70  N55  C56   180.00   0.0  0
 5HV  CONST_39  S71  C70  N69  C67   180.00   0.0  0
 5HV  CONST_40  H20  C32  C34  C26   180.00   0.0  0
 5HV  CONST_41  H19  C29  C27  C26   180.00   0.0  0
 5HV  CONST_42  H21  C34  C26  C27   180.00   0.0  0
 5HV  CONST_43  H18  C27  C29  C31   180.00   0.0  0
 5HV  CONST_44  H25  C44  C36  C31     0.00   0.0  0
 5HV  CONST_45  H22  C37  C36  C31     0.00   0.0  0
 5HV  CONST_46  H24  C42  C44  C36   180.00   0.0  0
 5HV  CONST_47  H23  C39  C37  C36   180.00   0.0  0
 5HV  CONST_48  H38  C82  C84  C75   180.00   0.0  0
 5HV  CONST_49  H37  C78  C76  C75   180.00   0.0  0
 5HV  CONST_50  H39  C84  C75  C76   180.00   0.0  0
 5HV  CONST_51  H36  C76  C78  C80   180.00   0.0  0
 5HV  CONST_52  S71  C70  N55  C52     0.00   0.0  0
 5HV  CONST_53  O51  C50  N22  C19   180.00   0.0  0
 5HV  CONST_54  C52  C50  N22  C19     0.00   0.0  0
 5HV  CONST_55  O51  C50  N22  C23     0.00   0.0  0
 5HV  CONST_56  C52  C50  N22  C23   180.00   0.0  0
 5HV  Var_01    C60  C57  C56  N55  -169.10  30.0  1
 5HV  Var_02    C60  C63  C66  C56   -12.76  30.0  1
 5HV  Var_03    C63  C60  C57  C56   -19.36  30.0  1
 5HV  Var_04    C66  C63  C60  C57    19.69  30.0  1
 5HV  Var_05    C34  C26  C23  N22   -98.83  30.0  2
 5HV  Var_06    F48  C46  C41  C39  -143.32  30.0  2
 5HV  Var_07    C56  N55  C52  C50   -96.90  30.0  3
 5HV  Var_08    C75  C72  S71  C70  -175.92  30.0  3
 5HV  Var_09    C84  C75  C72  S71    77.29  30.0  2
 5HV  Var_10    C26  C23  N22  C19    83.77  30.0  3
 5HV  Var_11    N55  C52  C50  N22  -161.50  30.0  3
 5HV  Var_12    C09  N08  C05  C01    74.15  30.0  2
 5HV  Var_13    C12  C09  N08  C05  -153.88  30.0  3
 5HV  Var_14    C19  C16  N08  C05    84.49  30.0  2
 5HV  Var_15    N22  C19  C16  N08  -171.89  30.0  3
 5HV  Var_16    H9   C12  C09  N08  -178.70  30.0  3
 5HV  Var_17    H1   C01  C05  N08   176.34  30.0  3

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
 5HV  plan-1  C23  0.020
 5HV  plan-1  C26  0.020
 5HV  plan-1  C27  0.020
 5HV  plan-1  C29  0.020
 5HV  plan-1  C31  0.020
 5HV  plan-1  C32  0.020
 5HV  plan-1  C34  0.020
 5HV  plan-1  C36  0.020
 5HV  plan-1  H18  0.020
 5HV  plan-1  H19  0.020
 5HV  plan-1  H20  0.020
 5HV  plan-1  H21  0.020
 5HV  plan-2  C31  0.020
 5HV  plan-2  C36  0.020
 5HV  plan-2  C37  0.020
 5HV  plan-2  C39  0.020
 5HV  plan-2  C41  0.020
 5HV  plan-2  C42  0.020
 5HV  plan-2  C44  0.020
 5HV  plan-2  C46  0.020
 5HV  plan-2  H22  0.020
 5HV  plan-2  H23  0.020
 5HV  plan-2  H24  0.020
 5HV  plan-2  H25  0.020
 5HV  plan-3  C72  0.020
 5HV  plan-3  C75  0.020
 5HV  plan-3  C76  0.020
 5HV  plan-3  C78  0.020
 5HV  plan-3  C80  0.020
 5HV  plan-3  F81  0.020
 5HV  plan-3  C82  0.020
 5HV  plan-3  C84  0.020
 5HV  plan-3  H36  0.020
 5HV  plan-3  H37  0.020
 5HV  plan-3  H38  0.020
 5HV  plan-3  H39  0.020
 5HV  plan-4  C19  0.020
 5HV  plan-4  N22  0.020
 5HV  plan-4  C23  0.020
 5HV  plan-4  C50  0.020
 5HV  plan-4  O51  0.020
 5HV  plan-4  C52  0.020
 5HV  plan-5  C52  0.020
 5HV  plan-5  N55  0.020
 5HV  plan-5  C56  0.020
 5HV  plan-5  C57  0.020
 5HV  plan-5  C63  0.020
 5HV  plan-5  C66  0.020
 5HV  plan-5  C67  0.020
 5HV  plan-5  O68  0.020
 5HV  plan-5  N69  0.020
 5HV  plan-5  C70  0.020
 5HV  plan-5  S71  0.020

