# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:05:16 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-1,1':3',1''-terphenyl-2'-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5
#
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
 LUV  LUV  N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-1,1':3',1''-terphenyl-2'-carboxamide  ligand  73  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LUV
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
 LUV  O2    O  O     0  -0.528  10.0493  -2.3620   1.9861
 LUV  C30   C  CR5   0   0.642   9.7823  -1.3902   1.2958
 LUV  N3    N  NR15  0  -0.661  10.5298  -0.8904   0.2808
 LUV  C     C  CR15  0  -0.045   9.9383   0.2453  -0.3767
 LUV  N2    N  NR15  0  -0.656   8.6787  -0.5999   1.4098
 LUV  C29   C  CR15  0  -0.065   8.6806   0.5186   0.5009
 LUV  C2    C  CH1   0  -0.361   7.4454   0.5558  -0.4087
 LUV  S     S  S2    0  -0.024   7.7964  -0.6793  -1.7037
 LUV  C1    C  CH2   0  -0.570   9.4887  -0.0445  -1.8133
 LUV  C3    C  CH2   0  -0.420   6.1320   0.3036   0.3077
 LUV  C4    C  CH2   0  -0.419   4.9065   0.4328  -0.5885
 LUV  C5    C  CH2   0  -0.414   3.6099   0.2355   0.1857
 LUV  C6    C  CH2   0  -0.583   2.3849   0.3645  -0.7078
 LUV  C7    C  C     0   0.565   1.0801   0.1735   0.0360
 LUV  O     O  O     0  -0.502   0.9494   0.4585   1.2189
 LUV  N     N  NH1   0  -0.637   0.0710  -0.3212  -0.7035
 LUV  C8    C  CH2   0  -0.298  -1.2694  -0.5001  -0.2011
 LUV  C9    C  CH2   0  -0.296  -2.0714   0.8025  -0.1987
 LUV  N1    N  NH1   0  -0.606  -3.4188   0.5770   0.2658
 LUV  C10   C  C     0   0.442  -4.5007   0.5554  -0.5271
 LUV  O1    O  O     0  -0.468  -4.4941   0.8465  -1.7126
 LUV  C11   C  CR6   0  -0.119  -5.7645   0.1287   0.1649
 LUV  C16   C  CR6   0   0.115  -5.9268  -1.2138   0.5222
 LUV  C17   C  CR6   0   0.015  -4.8718  -2.2179   0.2419
 LUV  C22   C  CR16  0  -0.290  -4.2607  -2.9090   1.2863
 LUV  C21   C  CR16  0  -0.236  -3.2764  -3.8521   1.0260
 LUV  C20   C  CR16  0  -0.260  -2.8993  -4.1243  -0.2824
 LUV  C19   C  CR16  0  -0.243  -3.5138  -3.4501  -1.3294
 LUV  C18   C  CR16  0  -0.284  -4.4929  -2.5017  -1.0694
 LUV  C15   C  CR16  0  -0.310  -7.1147  -1.6160   1.1275
 LUV  C14   C  CR16  0  -0.224  -8.1327  -0.7038   1.3529
 LUV  C13   C  CR16  0  -0.312  -7.9715   0.6211   0.9798
 LUV  C12   C  CR6   0   0.119  -6.7883   1.0548   0.3866
 LUV  C23   C  CR6   0   0.035  -6.6410   2.4840   0.0273
 LUV  C28   C  CR16  0  -0.298  -7.5816   3.0940  -0.8015
 LUV  C27   C  CR16  0  -0.241  -7.4710   4.4385  -1.1270
 LUV  C26   C  CR16  0  -0.264  -6.4205   5.1939  -0.6231
 LUV  C25   C  CR16  0  -0.243  -5.4852   4.5973   0.2123
 LUV  C24   C  CR16  0  -0.294  -5.5951   3.2525   0.5363
 LUV  H3    H  HNR5  0   0.399  11.3077  -1.3984  -0.1051
 LUV  H2    H  HNR5  0   0.399   8.1658  -0.5742   2.2750
 LUV  H     H  HCR5  0   0.278  10.6239   1.0953  -0.3782
 LUV  H29   H  HCR5  0   0.281   8.7590   1.4665   1.0412
 LUV  H11C  H  HCH2  0   0.275   9.4989   0.8722  -2.4050
 LUV  H12C  H  HCH2  0   0.289  10.1335  -0.7712  -2.3065
 LUV  HA    H  HCH1  0   0.275   7.4149   1.5405  -0.8875
 LUV  H31C  H  HCH2  0   0.232   6.1494  -0.6878   0.7681
 LUV  H32C  H  HCH2  0   0.240   6.0535   1.0268   1.1268
 LUV  H41C  H  HCH2  0   0.220   4.9048   1.4184  -1.0659
 LUV  H42C  H  HCH2  0   0.221   4.9593  -0.2997  -1.4005
 LUV  H51C  H  HCH2  0   0.225   3.6178  -0.7510   0.6592
 LUV  H52C  H  HCH2  0   0.226   3.5543   0.9664   0.9956
 LUV  H61C  H  HCH2  0   0.269   2.3618   1.3621  -1.1610
 LUV  H62C  H  HCH2  0   0.251   2.4478  -0.3409  -1.5407
 LUV  HB    H  HNH1  0   0.402   0.2335  -0.5098  -1.6788
 LUV  H81C  H  HCH2  0   0.265  -1.7718  -1.2377  -0.8264
 LUV  H82C  H  HCH2  0   0.242  -1.2293  -0.9135   0.8080
 LUV  H91C  H  HCH2  0   0.254  -1.5888   1.5387   0.4453
 LUV  H92C  H  HCH2  0   0.252  -2.1142   1.2213  -1.2024
 LUV  H1    H  HNH1  0   0.405  -3.5376   0.3199   1.2330
 LUV  H15   H  HCR6  0   0.258  -7.2476  -2.6552   1.4009
 LUV  H22   H  HCR6  0   0.254  -4.5470  -2.6964   2.3093
 LUV  H18   H  HCR6  0   0.257  -4.9710  -1.9859  -1.8924
 LUV  H21   H  HCR6  0   0.258  -2.8023  -4.3742   1.8470
 LUV  H20   H  HCR6  0   0.257  -2.1320  -4.8605  -0.4838
 LUV  H19   H  HCR6  0   0.258  -3.2328  -3.6640  -2.3525
 LUV  H14   H  HCR6  0   0.264  -9.0546  -1.0265   1.8182
 LUV  H13   H  HCR6  0   0.259  -8.7640   1.3351   1.1648
 LUV  H28   H  HCR6  0   0.255  -8.3994   2.5096  -1.2049
 LUV  H24   H  HCR6  0   0.253  -4.8701   2.8056   1.2047
 LUV  H27   H  HCR6  0   0.258  -8.2056   4.8954  -1.7775
 LUV  H26   H  HCR6  0   0.258  -6.3328   6.2423  -0.8768
 LUV  H25   H  HCR6  0   0.258  -4.6710   5.1814   0.6212

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
 LUV  O2   C30   double    1.222  0.020  1.222
 LUV  C30  N3    single    1.356  0.020  1.356
 LUV  C30  N2    single    1.362  0.020  1.362
 LUV  N3   C     single    1.439  0.020  1.439
 LUV  C    C29   single    1.558  0.020  1.558
 LUV  C    C1    single    1.533  0.020  1.533
 LUV  N2   C29   single    1.441  0.020  1.441
 LUV  C29  C2    single    1.534  0.020  1.534
 LUV  C2   S     single    1.824  0.020  1.824
 LUV  C2   C3    single    1.517  0.020  1.517
 LUV  S    C1    single    1.811  0.020  1.811
 LUV  C3   C4    single    1.524  0.020  1.524
 LUV  C4   C5    single    1.523  0.020  1.523
 LUV  C5   C6    single    1.522  0.020  1.522
 LUV  C6   C7    single    1.514  0.020  1.514
 LUV  C7   O     double    1.224  0.020  1.224
 LUV  C7   N     single    1.345  0.020  1.345
 LUV  N    C8    single    1.443  0.020  1.443
 LUV  C8   C9    single    1.530  0.020  1.530
 LUV  C9   N1    single    1.443  0.020  1.443
 LUV  N1   C10   single    1.342  0.020  1.342
 LUV  C10  O1    double    1.221  0.020  1.221
 LUV  C10  C11   single    1.503  0.020  1.503
 LUV  C11  C16   aromatic  1.399  0.020  1.399
 LUV  C11  C12   aromatic  1.398  0.020  1.398
 LUV  C16  C17   single    1.483  0.020  1.483
 LUV  C16  C15   aromatic  1.393  0.020  1.393
 LUV  C17  C22   aromatic  1.393  0.020  1.393
 LUV  C17  C18   aromatic  1.394  0.020  1.394
 LUV  C22  C21   aromatic  1.388  0.020  1.388
 LUV  C21  C20   aromatic  1.389  0.020  1.389
 LUV  C20  C19   aromatic  1.389  0.020  1.389
 LUV  C19  C18   aromatic  1.388  0.020  1.388
 LUV  C15  C14   aromatic  1.385  0.020  1.385
 LUV  C14  C13   aromatic  1.386  0.020  1.386
 LUV  C13  C12   aromatic  1.393  0.020  1.393
 LUV  C12  C23   single    1.481  0.020  1.481
 LUV  C23  C28   aromatic  1.394  0.020  1.394
 LUV  C23  C24   aromatic  1.394  0.020  1.394
 LUV  C28  C27   aromatic  1.388  0.020  1.388
 LUV  C27  C26   aromatic  1.389  0.020  1.389
 LUV  C26  C25   aromatic  1.389  0.020  1.389
 LUV  C25  C24   aromatic  1.388  0.020  1.388
 LUV  N3   H3    single    0.860  0.020  1.020
 LUV  N2   H2    single    0.890  0.020  1.040
 LUV  C    H     single    0.970  0.020  1.090
 LUV  C29  H29   single    0.970  0.020  1.090
 LUV  C1   H11C  single    0.970  0.020  1.090
 LUV  C1   H12C  single    0.970  0.020  1.090
 LUV  C2   HA    single    0.970  0.020  1.090
 LUV  C3   H31C  single    0.970  0.020  1.090
 LUV  C3   H32C  single    0.970  0.020  1.090
 LUV  C4   H41C  single    0.970  0.020  1.090
 LUV  C4   H42C  single    0.970  0.020  1.090
 LUV  C5   H51C  single    0.970  0.020  1.090
 LUV  C5   H52C  single    0.970  0.020  1.090
 LUV  C6   H61C  single    0.970  0.020  1.090
 LUV  C6   H62C  single    0.970  0.020  1.090
 LUV  N    HB    single    0.860  0.020  1.020
 LUV  C8   H81C  single    0.970  0.020  1.090
 LUV  C8   H82C  single    0.970  0.020  1.090
 LUV  C9   H91C  single    0.970  0.020  1.090
 LUV  C9   H92C  single    0.970  0.020  1.090
 LUV  N1   H1    single    0.860  0.020  1.020
 LUV  C15  H15   single    0.930  0.020  1.080
 LUV  C22  H22   single    0.930  0.020  1.080
 LUV  C18  H18   single    0.930  0.020  1.080
 LUV  C21  H21   single    0.930  0.020  1.080
 LUV  C20  H20   single    0.930  0.020  1.080
 LUV  C19  H19   single    0.930  0.020  1.080
 LUV  C14  H14   single    0.930  0.020  1.080
 LUV  C13  H13   single    0.930  0.020  1.080
 LUV  C28  H28   single    0.930  0.020  1.080
 LUV  C24  H24   single    0.930  0.020  1.080
 LUV  C27  H27   single    0.930  0.020  1.080
 LUV  C26  H26   single    0.930  0.020  1.080
 LUV  C25  H25   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
 LUV  N2    C30  N3    107.18  3.000
 LUV  N2    C30  O2    126.25  3.000
 LUV  N3    C30  O2    126.56  3.000
 LUV  H3    N3   C     122.75  3.000
 LUV  H3    N3   C30   121.82  3.000
 LUV  C     N3   C30   113.96  3.000
 LUV  H     C    C1    109.27  3.000
 LUV  H     C    C29   111.78  3.000
 LUV  C1    C    C29   108.92  3.000
 LUV  H     C    N3    110.90  3.000
 LUV  C1    C    N3    113.54  3.000
 LUV  C29   C    N3    102.29  3.000
 LUV  H2    N2   C29   121.55  3.000
 LUV  H2    N2   C30   119.98  3.000
 LUV  C29   N2   C30   113.35  3.000
 LUV  H29   C29  C2    109.23  3.000
 LUV  H29   C29  N2    111.17  3.000
 LUV  C2    C29  N2    113.05  3.000
 LUV  H29   C29  C     111.86  3.000
 LUV  C2    C29  C     108.68  3.000
 LUV  N2    C29  C     102.72  3.000
 LUV  HA    C2   C3    109.37  3.000
 LUV  HA    C2   S     107.68  3.000
 LUV  C3    C2   S     112.92  3.000
 LUV  HA    C2   C29   107.66  3.000
 LUV  C3    C2   C29   114.39  3.000
 LUV  S     C2   C29   104.46  3.000
 LUV  C1    S    C2     89.16  3.000
 LUV  H12C  C1   H11C  108.02  3.000
 LUV  H12C  C1   S     110.29  3.000
 LUV  H11C  C1   S     109.64  3.000
 LUV  H12C  C1   C     112.13  3.000
 LUV  H11C  C1   C     110.28  3.000
 LUV  S     C1   C     106.48  3.000
 LUV  H32C  C3   H31C  106.56  3.000
 LUV  H32C  C3   C4    109.03  3.000
 LUV  H31C  C3   C4    109.72  3.000
 LUV  H32C  C3   C2    107.78  3.000
 LUV  H31C  C3   C2    109.62  3.000
 LUV  C4    C3   C2    113.86  3.000
 LUV  H42C  C4   H41C  106.19  3.000
 LUV  H42C  C4   C5    109.35  3.000
 LUV  H41C  C4   C5    109.69  3.000
 LUV  H42C  C4   C3    109.92  3.000
 LUV  H41C  C4   C3    109.51  3.000
 LUV  C5    C4   C3    112.01  3.000
 LUV  H52C  C5   H51C  106.42  3.000
 LUV  H52C  C5   C6    109.73  3.000
 LUV  H51C  C5   C6    109.65  3.000
 LUV  H52C  C5   C4    109.48  3.000
 LUV  H51C  C5   C4    109.31  3.000
 LUV  C6    C5   C4    112.08  3.000
 LUV  H62C  C6   H61C  105.88  3.000
 LUV  H62C  C6   C7    110.03  3.000
 LUV  H61C  C6   C7    107.45  3.000
 LUV  H62C  C6   C5    110.26  3.000
 LUV  H61C  C6   C5    109.69  3.000
 LUV  C7    C6   C5    113.24  3.000
 LUV  N     C7   O     122.47  3.000
 LUV  N     C7   C6    115.01  3.000
 LUV  O     C7   C6    122.52  3.000
 LUV  HB    N    C8    117.66  3.000
 LUV  HB    N    C7    118.71  3.000
 LUV  C8    N    C7    123.44  3.000
 LUV  H82C  C8   H81C  106.92  3.000
 LUV  H82C  C8   C9    109.90  3.000
 LUV  H81C  C8   C9    109.61  3.000
 LUV  H82C  C8   N     109.57  3.000
 LUV  H81C  C8   N     108.21  3.000
 LUV  C9    C8   N     112.47  3.000
 LUV  H92C  C9   H91C  107.59  3.000
 LUV  H92C  C9   N1    108.68  3.000
 LUV  H91C  C9   N1    109.18  3.000
 LUV  H92C  C9   C8    110.29  3.000
 LUV  H91C  C9   C8    110.10  3.000
 LUV  N1    C9   C8    110.91  3.000
 LUV  H1    N1   C10   117.91  3.000
 LUV  H1    N1   C9    117.32  3.000
 LUV  C10   N1   C9    124.42  3.000
 LUV  C11   C10  O1    121.30  3.000
 LUV  C11   C10  N1    114.24  3.000
 LUV  O1    C10  N1    124.46  3.000
 LUV  C12   C11  C16   120.69  3.000
 LUV  C12   C11  C10   120.05  3.000
 LUV  C16   C11  C10   119.19  3.000
 LUV  C15   C16  C17   119.56  3.000
 LUV  C15   C16  C11   119.16  3.000
 LUV  C17   C16  C11   121.27  3.000
 LUV  C18   C17  C22   119.00  3.000
 LUV  C18   C17  C16   120.59  3.000
 LUV  C22   C17  C16   120.40  3.000
 LUV  H22   C22  C21   119.86  3.000
 LUV  H22   C22  C17   119.64  3.000
 LUV  C21   C22  C17   120.50  3.000
 LUV  H21   C21  C20   120.08  3.000
 LUV  H21   C21  C22   119.75  3.000
 LUV  C20   C21  C22   120.17  3.000
 LUV  H20   C20  C19   120.24  3.000
 LUV  H20   C20  C21   120.08  3.000
 LUV  C19   C20  C21   119.68  3.000
 LUV  H19   C19  C18   119.69  3.000
 LUV  H19   C19  C20   120.12  3.000
 LUV  C18   C19  C20   120.19  3.000
 LUV  H18   C18  C19   119.66  3.000
 LUV  H18   C18  C17   119.87  3.000
 LUV  C19   C18  C17   120.47  3.000
 LUV  H15   C15  C14   120.05  3.000
 LUV  H15   C15  C16   119.45  3.000
 LUV  C14   C15  C16   120.49  3.000
 LUV  H14   C14  C13   120.00  3.000
 LUV  H14   C14  C15   119.98  3.000
 LUV  C13   C14  C15   120.02  3.000
 LUV  H13   C13  C12   119.29  3.000
 LUV  H13   C13  C14   119.96  3.000
 LUV  C12   C13  C14   120.74  3.000
 LUV  C23   C12  C13   119.23  3.000
 LUV  C23   C12  C11   121.86  3.000
 LUV  C13   C12  C11   118.90  3.000
 LUV  C24   C23  C28   118.81  3.000
 LUV  C24   C23  C12   121.20  3.000
 LUV  C28   C23  C12   119.96  3.000
 LUV  H28   C28  C27   119.70  3.000
 LUV  H28   C28  C23   119.65  3.000
 LUV  C27   C28  C23   120.64  3.000
 LUV  H27   C27  C26   120.13  3.000
 LUV  H27   C27  C28   119.73  3.000
 LUV  C26   C27  C28   120.14  3.000
 LUV  H26   C26  C25   120.17  3.000
 LUV  H26   C26  C27   120.21  3.000
 LUV  C25   C26  C27   119.61  3.000
 LUV  H25   C25  C24   119.63  3.000
 LUV  H25   C25  C26   120.14  3.000
 LUV  C24   C25  C26   120.23  3.000
 LUV  H24   C24  C25   119.43  3.000
 LUV  H24   C24  C23   120.01  3.000
 LUV  C25   C24  C23   120.55  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
 LUV  CONST_03  C14   C15  C16  C11     0.00   0.0  0
 LUV  CONST_04  C14   C13  C12  C11     0.00   0.0  0
 LUV  CONST_07  C13   C12  C11  C16     0.00   0.0  0
 LUV  CONST_08  C23   C12  C11  C16   180.00   0.0  0
 LUV  CONST_09  C21   C22  C17  C16   180.00   0.0  0
 LUV  CONST_10  C19   C18  C17  C16   180.00   0.0  0
 LUV  CONST_11  C13   C14  C15  C16     0.00   0.0  0
 LUV  CONST_12  C12   C11  C16  C17   180.00   0.0  0
 LUV  CONST_13  C14   C15  C16  C17   180.00   0.0  0
 LUV  CONST_14  C20   C21  C22  C17     0.00   0.0  0
 LUV  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 LUV  CONST_17  C19   C18  C17  C22     0.00   0.0  0
 LUV  CONST_18  C19   C20  C21  C22     0.00   0.0  0
 LUV  CONST_19  C18   C17  C22  C21     0.00   0.0  0
 LUV  CONST_20  C18   C19  C20  C21     0.00   0.0  0
 LUV  CONST_22  C12   C11  C16  C15     0.00   0.0  0
 LUV  CONST_23  C12   C13  C14  C15     0.00   0.0  0
 LUV  CONST_24  C23   C12  C13  C14   180.00   0.0  0
 LUV  CONST_27  C27   C28  C23  C12   180.00   0.0  0
 LUV  CONST_28  C25   C24  C23  C12   180.00   0.0  0
 LUV  CONST_29  C26   C27  C28  C23     0.00   0.0  0
 LUV  CONST_30  C26   C25  C24  C23     0.00   0.0  0
 LUV  CONST_31  C25   C24  C23  C28     0.00   0.0  0
 LUV  CONST_32  C25   C26  C27  C28     0.00   0.0  0
 LUV  CONST_33  C24   C23  C28  C27     0.00   0.0  0
 LUV  CONST_34  C24   C25  C26  C27     0.00   0.0  0
 LUV  CONST_35  C29   N2   C30  N3      0.00   0.0  0
 LUV  CONST_36  N2    C30  N3   C       0.00   0.0  0
 LUV  CONST_37  C17   C16  C11  C10     0.00   0.0  0
 LUV  CONST_38  C15   C16  C11  C10   180.00   0.0  0
 LUV  CONST_39  C13   C12  C11  C10   180.00   0.0  0
 LUV  CONST_40  C23   C12  C11  C10     0.00   0.0  0
 LUV  CONST_41  C     N3   C30  O2    180.00   0.0  0
 LUV  CONST_42  C29   N2   C30  O2    180.00   0.0  0
 LUV  CONST_43  H15   C15  C16  C11   180.00   0.0  0
 LUV  CONST_44  H13   C13  C12  C11   180.00   0.0  0
 LUV  CONST_45  H22   C22  C17  C16     0.00   0.0  0
 LUV  CONST_46  H18   C18  C17  C16     0.00   0.0  0
 LUV  CONST_47  H14   C14  C15  C16   180.00   0.0  0
 LUV  CONST_48  H21   C21  C22  C17   180.00   0.0  0
 LUV  CONST_49  H19   C19  C18  C17   180.00   0.0  0
 LUV  CONST_50  H20   C20  C21  C22   180.00   0.0  0
 LUV  CONST_51  H28   C28  C23  C12     0.00   0.0  0
 LUV  CONST_52  H24   C24  C23  C12     0.00   0.0  0
 LUV  CONST_53  H27   C27  C28  C23   180.00   0.0  0
 LUV  CONST_54  H25   C25  C24  C23   180.00   0.0  0
 LUV  CONST_55  H26   C26  C27  C28   180.00   0.0  0
 LUV  CONST_57  H3    N3   C30  N2    180.00   0.0  0
 LUV  CONST_58  C11   C10  N1   C9    180.00   0.0  0
 LUV  CONST_59  H1    N1   C10  C11     0.00   0.0  0
 LUV  CONST_60  C8    N    C7   C6    180.00   0.0  0
 LUV  CONST_61  C8    N    C7   O       0.00   0.0  0
 LUV  CONST_62  O1    C10  N1   C9      0.00   0.0  0
 LUV  CONST_63  HB    N    C7   C6      0.00   0.0  0
 LUV  Var_01    H11C  C1   S    C2    -79.16  30.0  1
 LUV  Var_02    C16   C11  C10  N1    -72.28  30.0  2
 LUV  Var_03    C5    C4   C3   C2   -177.35  30.0  3
 LUV  Var_04    C6    C5   C4   C3    179.98  30.0  3
 LUV  Var_05    C7    C6   C5   C4   -179.97  30.0  3
 LUV  Var_06    O     C7   C6   C5     29.56  30.0  3
 LUV  Var_07    C9    C8   N    C7     80.19  30.0  3
 LUV  Var_08    N1    C9   C8   N     178.02  30.0  3
 LUV  Var_09    C10   N1   C9   C8   -105.54  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
 LUV  chir_01  C    N3  C29  C1  positiv
 LUV  chir_02  C29  N2  C2   C   positiv
 LUV  chir_03  C2   S   C29  C3  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
 LUV  plan-1  C10  0.020
 LUV  plan-1  C11  0.020
 LUV  plan-1  C16  0.020
 LUV  plan-1  C17  0.020
 LUV  plan-1  C15  0.020
 LUV  plan-1  C14  0.020
 LUV  plan-1  C13  0.020
 LUV  plan-1  C12  0.020
 LUV  plan-1  C23  0.020
 LUV  plan-1  H15  0.020
 LUV  plan-1  H14  0.020
 LUV  plan-1  H13  0.020
 LUV  plan-2  C16  0.020
 LUV  plan-2  C17  0.020
 LUV  plan-2  C22  0.020
 LUV  plan-2  C21  0.020
 LUV  plan-2  C20  0.020
 LUV  plan-2  C19  0.020
 LUV  plan-2  C18  0.020
 LUV  plan-2  H22  0.020
 LUV  plan-2  H18  0.020
 LUV  plan-2  H21  0.020
 LUV  plan-2  H20  0.020
 LUV  plan-2  H19  0.020
 LUV  plan-3  C12  0.020
 LUV  plan-3  C23  0.020
 LUV  plan-3  C28  0.020
 LUV  plan-3  C27  0.020
 LUV  plan-3  C26  0.020
 LUV  plan-3  C25  0.020
 LUV  plan-3  C24  0.020
 LUV  plan-3  H28  0.020
 LUV  plan-3  H24  0.020
 LUV  plan-3  H27  0.020
 LUV  plan-3  H26  0.020
 LUV  plan-3  H25  0.020
 LUV  plan-4  C6   0.020
 LUV  plan-4  C7   0.020
 LUV  plan-4  O    0.020
 LUV  plan-4  N    0.020
 LUV  plan-4  C8   0.020
 LUV  plan-4  HB   0.020
 LUV  plan-5  C9   0.020
 LUV  plan-5  N1   0.020
 LUV  plan-5  C10  0.020
 LUV  plan-5  O1   0.020
 LUV  plan-5  C11  0.020
 LUV  plan-5  H1   0.020
 LUV  plan-6  O2   0.020
 LUV  plan-6  C30  0.020
 LUV  plan-6  N3   0.020
 LUV  plan-6  C    0.020
 LUV  plan-6  N2   0.020
 LUV  plan-6  C29  0.020
 LUV  plan-6  H3   0.020
 LUV  plan-6  H2   0.020

