# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 22:17:54 2020
#   Inital geometry file: a 248 line input string
#   Ligand name: N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(O)=O)cc(nc2c1Br)c6csc(NC(=O)C(C)C)n6
#
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
 L4T  L4T  N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide  ligand  105  57  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L4T
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
 L4T  C25   C   C      0   0.757  -3.8226   3.5115  -0.9348
 L4T  O26   O   O      0  -0.518  -2.7541   4.0672  -0.7768
 L4T  O27   O   O2     0  -0.492  -4.9567   4.1358  -1.2580
 L4T  C28   C   CH1    0  -0.003  -4.9411   5.5699  -1.3603
 L4T  C29   C   CH2    0  -0.471  -4.9974   6.2152   0.0176
 L4T  C30   C   CH2    0  -0.447  -6.4503   6.0177   0.4780
 L4T  C31   C   CH2    0  -0.450  -7.2821   5.8510  -0.8159
 L4T  C32   C   CH2    0  -0.463  -6.2748   5.9668  -1.9702
 L4T  N24   N   NH1    0  -0.658  -4.0362   2.1861  -0.8145
 L4T  C19   C   CH1    0  -0.197  -2.9919   1.2431  -0.5019
 L4T  C20   C   CT     0  -0.073  -3.1631   0.6309   0.9225
 L4T  C21   C   CH3    0  -0.654  -4.4461  -0.1934   1.0421
 L4T  C22   C   CH3    0  -0.699  -1.9673  -0.2615   1.2627
 L4T  C23   C   CH3    0  -0.651  -3.2054   1.7812   1.9302
 L4T  C17   C   C      0   0.602  -2.9987   0.1842  -1.6051
 L4T  O18   O   O      0  -0.487  -4.0593  -0.2494  -2.0334
 L4T  C10   C   C      0   0.594  -2.4525  -2.6047  -2.4435
 L4T  O11   O   O      0  -0.475  -2.2747  -2.8954  -1.2739
 L4T  C12   C   CR15   0  -0.225  -1.8337  -1.3503  -3.0557
 L4T  C13   C   CH2    0  -0.519  -0.3457  -1.5974  -3.3387
 L4T  C14   C   CR15   0   0.011   0.3423  -1.0507  -2.0990
 L4T  C15   C   CH2    0  -0.305  -0.4897   0.1889  -1.7688
 L4T  N16   N   NR5    0  -0.481  -1.8293  -0.2565  -2.0984
 L4T  O33   O   O2     0  -0.465   1.6953  -0.7638  -2.4004
 L4T  C34   C   CR6    0   0.504   2.5336  -0.4102  -1.4263
 L4T  C35   C   CR16   0  -0.450   2.2061  -0.3191  -0.0977
 L4T  C36   C   CR6    0   0.176   3.1973   0.1010   0.8111
 L4T  N37   N   N      0  -0.471   4.4300   0.3882   0.4734
 L4T  C38   C   CR6    0   0.300   4.7792   0.2798  -0.8218
 L4T  C39   C   CR6    0  -0.065   3.8643  -0.1120  -1.8329
 L4T  C40   C   C1     0  -0.279   4.2947  -0.1912  -3.1684
 L4T  C41   C   C1     0  -0.390   5.5877   0.0979  -3.5085
 L4T  C42   C   C      0   0.456   6.5215   0.4864  -2.5223
 L4T  C43   C   C      0  -0.357   6.1088   0.5724  -1.2051
 L4T  BR44  BR  BR     0  -0.023   7.3445   1.0938   0.1064
 L4T  O45   O   O2     0  -0.450   7.7943   0.7809  -2.7926
 L4T  C46   C   CH3    0  -0.441   8.2551   0.7193  -4.1329
 L4T  C47   C   CR5    0   0.341   2.8386   0.2530   2.2262
 L4T  C48   C   CR15   0  -0.553   3.6646   0.7108   3.2039
 L4T  S49   S   S2     0   0.260   2.8372   0.7618   4.7081
 L4T  C50   C   CR5    0   0.298   1.4293   0.1547   3.9009
 L4T  N51   N   N      0  -0.456   1.5710  -0.0599   2.6365
 L4T  N52   N   NH1    0  -0.707   0.2427  -0.0933   4.5422
 L4T  C53   C   C      0   0.593   0.0108   0.1318   5.8682
 L4T  O54   O   O      0  -0.451   0.8889   0.5708   6.5860
 L4T  C55   C   CH1    0  -0.408  -1.4011  -0.1577   6.3214
 L4T  C56   C   CH3    0  -0.649  -1.4360  -0.6012   7.7765
 L4T  C57   C   CH3    0  -0.652  -2.2544   1.0961   6.0983
 L4T  C4    C   CT     0   0.031  -3.4845  -4.7111  -3.0416
 L4T  C6    C   CH1    0  -0.286  -4.6037  -4.8803  -2.0266
 L4T  C5    C   CH2    0  -0.487  -4.8539  -5.1259  -3.4831
 L4T  C7    C   C1     0  -0.134  -4.6419  -5.9690  -1.0370
 L4T  C8    C   C2     0  -0.559  -5.0286  -5.7963   0.2246
 L4T  C2    C   C      0   0.421  -2.3262  -5.7091  -3.1324
 L4T  O3    O   O      0  -0.598  -2.6182  -6.9187  -3.0618
 L4T  O1    O   OC    -1  -0.583  -1.1924  -5.2208  -3.2838
 L4T  H26   H   HCH1   0   0.253  -4.0844   5.8891  -1.9563
 L4T  H27   H   HCH2   0   0.248  -4.2613   5.8155   0.7153
 L4T  H28   H   HCH2   0   0.239  -4.7737   7.2776  -0.1063
 L4T  H29   H   HCH2   0   0.231  -6.5341   5.1298   1.1057
 L4T  H30   H   HCH2   0   0.233  -6.7935   6.8581   1.0813
 L4T  H31   H   HCH2   0   0.232  -7.7764   4.8790  -0.8319
 L4T  H32   H   HCH2   0   0.233  -8.0668   6.6026  -0.9003
 L4T  H33   H   HCH2   0   0.239  -6.1918   7.0041  -2.3023
 L4T  H34   H   HCH2   0   0.246  -6.5393   5.3717  -2.8456
 L4T  H25   H   HNH1   0   0.396  -4.9550   1.8255  -1.0207
 L4T  H15   H   HCH1   0   0.281  -2.0563   1.8043  -0.5099
 L4T  H16   H   HCH3   0   0.240  -4.4149  -1.0947   0.4298
 L4T  H17   H   HCH3   0   0.228  -4.5831  -0.5040   2.0798
 L4T  H18   H   HCH3   0   0.224  -5.3336   0.3766   0.7614
 L4T  H19   H   HCH3   0   0.233  -1.0370   0.3083   1.3148
 L4T  H20   H   HCH3   0   0.230  -2.1185  -0.7170   2.2443
 L4T  H21   H   HCH3   0   0.257  -1.8409  -1.0778   0.5507
 L4T  H22   H   HCH3   0   0.235  -4.0795   2.4189   1.7972
 L4T  H23   H   HCH3   0   0.230  -3.2524   1.3795   2.9443
 L4T  H24   H   HCH3   0   0.230  -2.3150   2.4092   1.8597
 L4T  H9    H   HCR5   0   0.291  -2.3619  -1.0680  -3.9698
 L4T  H10   H   HCH2   0   0.291  -0.1307  -2.6496  -3.5228
 L4T  H11   H   HCH2   0   0.275  -0.0316  -1.0243  -4.2133
 L4T  H12   H   HCR5   0   0.267   0.2809  -1.7747  -1.2803
 L4T  H13   H   HCH2   0   0.266  -0.4079   0.4927  -0.7301
 L4T  H14   H   HCH2   0   0.273  -0.1780   1.0319  -2.3949
 L4T  H35   H   HCR6   0   0.288   1.2239  -0.5490   0.2843
 L4T  H36   H   H      0   0.273   3.6034  -0.4838  -3.9464
 L4T  H37   H   H      0   0.296   5.8839   0.0268  -4.5456
 L4T  H38   H   HCH3   0   0.238   8.1762  -0.2894  -4.5433
 L4T  H39   H   HCH3   0   0.238   7.7178   1.4156  -4.7802
 L4T  H40   H   HCH3   0   0.267   9.3030   1.0049  -4.1033
 L4T  H41   H   HCR5   0   0.305   4.6934   1.0200   3.1119
 L4T  H42   H   HNH1   0   0.420  -0.4811  -0.5012   3.9673
 L4T  H43   H   HCH1   0   0.268  -1.8036  -0.9611   5.6961
 L4T  H44   H   HCH3   0   0.231  -1.0789   0.1863   8.4398
 L4T  H45   H   HCH3   0   0.241  -2.4608  -0.8376   8.0613
 L4T  H46   H   HCH3   0   0.241  -0.8287  -1.4904   7.9456
 L4T  H47   H   HCH3   0   0.251  -3.2860   0.8963   6.3872
 L4T  H48   H   HCH3   0   0.240  -1.8898   1.9299   6.6995
 L4T  H49   H   HCH3   0   0.236  -2.2570   1.4115   5.0543
 L4T  H8    H   HNH1   0   0.391  -3.1567  -3.0631  -4.2801
 L4T  H4    H   HCH1   0   0.256  -4.9746  -3.9335  -1.6484
 L4T  H2    H   HCH2   0   0.258  -5.4553  -4.4043  -4.0226
 L4T  H3    H   HCH2   0   0.255  -4.9694  -6.1505  -3.8109
 L4T  H5    H   H      0   0.244  -4.3490  -6.9530  -1.3791
 L4T  H6    H   H      0   0.231  -5.0647  -6.6227   0.9221
 L4T  H7    H   H      0   0.227  -5.3221  -4.8249   0.6063
 L4T  N9    N   NH1    0  -0.653  -3.1406  -3.3558  -3.3152

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
 L4T  C23  C20   single    1.530  0.020  1.530
 L4T  C22  C20   single    1.530  0.020  1.530
 L4T  C21  C20   single    1.530  0.020  1.530
 L4T  C20  C19   single    1.560  0.020  1.560
 L4T  C8   C7    double    1.331  0.020  1.331
 L4T  C19  N24   single    1.441  0.020  1.441
 L4T  C19  C17   single    1.529  0.020  1.529
 L4T  N24  C25   single    1.348  0.020  1.348
 L4T  C7   C6    single    1.472  0.020  1.472
 L4T  C25  O27   single    1.334  0.020  1.334
 L4T  C25  O26   double    1.215  0.020  1.215
 L4T  O27  C28   single    1.438  0.020  1.438
 L4T  C29  C28   single    1.523  0.020  1.523
 L4T  C29  C30   single    1.537  0.020  1.537
 L4T  C17  O18   double    1.223  0.020  1.223
 L4T  C17  N16   single    1.344  0.020  1.344
 L4T  O11  C10   double    1.218  0.020  1.218
 L4T  C28  C32   single    1.519  0.020  1.519
 L4T  C6   C4    single    1.520  0.020  1.520
 L4T  C6   C5    single    1.498  0.020  1.498
 L4T  C30  C31   single    1.547  0.020  1.547
 L4T  N16  C15   single    1.450  0.020  1.450
 L4T  N16  C12   single    1.454  0.020  1.454
 L4T  C15  C14   single    1.529  0.020  1.529
 L4T  O3   C2    deloc     1.246  0.020  1.246
 L4T  C10  C12   single    1.527  0.020  1.527
 L4T  C10  N9    single    1.341  0.020  1.341
 L4T  C31  C32   single    1.536  0.020  1.536
 L4T  C4   C2    single    1.532  0.020  1.532
 L4T  C4   C5    single    1.497  0.020  1.497
 L4T  C4   N9    single    1.425  0.020  1.425
 L4T  C2   O1    deloc     1.244  0.020  1.244
 L4T  C12  C13   single    1.535  0.020  1.535
 L4T  C14  C13   single    1.520  0.020  1.520
 L4T  C14  O33   single    1.416  0.020  1.416
 L4T  O33  C34   single    1.333  0.020  1.333
 L4T  C40  C39   aromatic  1.405  0.020  1.405
 L4T  C40  C41   aromatic  1.368  0.020  1.368
 L4T  C34  C35   aromatic  1.371  0.020  1.371
 L4T  C34  C39   aromatic  1.423  0.020  1.423
 L4T  C35  C36   aromatic  1.409  0.020  1.409
 L4T  C39  C38   aromatic  1.419  0.020  1.419
 L4T  C41  C42   aromatic  1.413  0.020  1.413
 L4T  C36  N37   aromatic  1.310  0.020  1.310
 L4T  C36  C47   single    1.468  0.020  1.468
 L4T  N51  C47   aromatic  1.369  0.020  1.369
 L4T  N51  C50   aromatic  1.290  0.020  1.290
 L4T  C38  N37   aromatic  1.346  0.020  1.346
 L4T  C38  C43   aromatic  1.414  0.020  1.414
 L4T  C42  C43   aromatic  1.383  0.020  1.383
 L4T  C42  O45   single    1.334  0.020  1.334
 L4T  C56  C55   single    1.522  0.020  1.522
 L4T  C46  O45   single    1.419  0.020  1.419
 L4T  N52  C50   single    1.371  0.020  1.371
 L4T  N52  C53   single    1.365  0.020  1.365
 L4T  C55  C53   single    1.511  0.020  1.511
 L4T  C55  C57   single    1.533  0.020  1.533
 L4T  C47  C48   aromatic  1.359  0.020  1.359
 L4T  C43  BR44  single    1.876  0.020  1.876
 L4T  C50  S49   aromatic  1.733  0.020  1.733
 L4T  C53  O54   double    1.216  0.020  1.216
 L4T  C48  S49   aromatic  1.718  0.020  1.718
 L4T  C5   H2    single    0.970  0.020  1.090
 L4T  C5   H3    single    0.970  0.020  1.090
 L4T  C6   H4    single    0.970  0.020  1.090
 L4T  C7   H5    single    0.930  0.020  1.080
 L4T  C8   H6    single    0.930  0.020  1.080
 L4T  C8   H7    single    0.930  0.020  1.080
 L4T  N9   H8    single    0.890  0.020  1.040
 L4T  C12  H9    single    0.970  0.020  1.090
 L4T  C13  H10   single    0.970  0.020  1.090
 L4T  C13  H11   single    0.970  0.020  1.090
 L4T  C14  H12   single    0.970  0.020  1.090
 L4T  C15  H13   single    0.970  0.020  1.090
 L4T  C15  H14   single    0.970  0.020  1.090
 L4T  C19  H15   single    0.970  0.020  1.090
 L4T  C21  H16   single    0.970  0.020  1.090
 L4T  C21  H17   single    0.970  0.020  1.090
 L4T  C21  H18   single    0.970  0.020  1.090
 L4T  C22  H19   single    0.970  0.020  1.090
 L4T  C22  H20   single    0.970  0.020  1.090
 L4T  C22  H21   single    0.970  0.020  1.090
 L4T  C23  H22   single    0.970  0.020  1.090
 L4T  C23  H23   single    0.970  0.020  1.090
 L4T  C23  H24   single    0.970  0.020  1.090
 L4T  N24  H25   single    0.860  0.020  1.020
 L4T  C28  H26   single    0.970  0.020  1.090
 L4T  C29  H27   single    0.970  0.020  1.090
 L4T  C29  H28   single    0.970  0.020  1.090
 L4T  C30  H29   single    0.970  0.020  1.090
 L4T  C30  H30   single    0.970  0.020  1.090
 L4T  C31  H31   single    0.970  0.020  1.090
 L4T  C31  H32   single    0.970  0.020  1.090
 L4T  C32  H33   single    0.970  0.020  1.090
 L4T  C32  H34   single    0.970  0.020  1.090
 L4T  C35  H35   single    0.930  0.020  1.080
 L4T  C40  H36   single    0.930  0.020  1.080
 L4T  C41  H37   single    0.930  0.020  1.080
 L4T  C46  H38   single    0.970  0.020  1.090
 L4T  C46  H39   single    0.970  0.020  1.090
 L4T  C46  H40   single    0.970  0.020  1.090
 L4T  C48  H41   single    0.930  0.020  1.080
 L4T  N52  H42   single    0.860  0.020  1.020
 L4T  C55  H43   single    0.970  0.020  1.090
 L4T  C56  H44   single    0.970  0.020  1.090
 L4T  C56  H45   single    0.970  0.020  1.090
 L4T  C56  H46   single    0.970  0.020  1.090
 L4T  C57  H47   single    0.970  0.020  1.090
 L4T  C57  H48   single    0.970  0.020  1.090
 L4T  C57  H49   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
 L4T  N24   C25  O27  110.30  3.000
 L4T  O27   C25  O26  124.41  3.000
 L4T  N24   C25  O26  125.29  3.000
 L4T  C28   O27  C25  118.34  3.000
 L4T  H26   C28  C32  113.17  3.000
 L4T  H26   C28  C29  113.53  3.000
 L4T  C32   C28  C29  102.72  3.000
 L4T  H26   C28  O27  109.82  3.000
 L4T  C32   C28  O27  106.24  3.000
 L4T  C29   C28  O27  110.97  3.000
 L4T  H28   C29  H27  106.91  3.000
 L4T  H28   C29  C30  110.63  3.000
 L4T  H27   C29  C30  113.55  3.000
 L4T  H28   C29  C28  107.57  3.000
 L4T  H27   C29  C28  113.51  3.000
 L4T  C30   C29  C28  104.57  3.000
 L4T  H30   C30  H29  106.55  3.000
 L4T  H30   C30  C31  112.13  3.000
 L4T  H29   C30  C31  110.63  3.000
 L4T  H30   C30  C29  111.37  3.000
 L4T  H29   C30  C29  110.46  3.000
 L4T  C31   C30  C29  105.76  3.000
 L4T  H32   C31  H31  106.68  3.000
 L4T  H32   C31  C32  111.22  3.000
 L4T  H31   C31  C32  110.69  3.000
 L4T  H32   C31  C30  112.18  3.000
 L4T  H31   C31  C30  110.61  3.000
 L4T  C32   C31  C30  105.53  3.000
 L4T  H34   C32  H33  107.00  3.000
 L4T  H34   C32  C31  113.75  3.000
 L4T  H33   C32  C31  110.47  3.000
 L4T  H34   C32  C28  113.11  3.000
 L4T  H33   C32  C28  107.66  3.000
 L4T  C31   C32  C28  104.73  3.000
 L4T  H25   N24  C19  118.08  3.000
 L4T  H25   N24  C25  118.54  3.000
 L4T  C19   N24  C25  123.22  3.000
 L4T  H15   C19  C17  110.78  3.000
 L4T  H15   C19  C20  107.62  3.000
 L4T  C17   C19  C20  112.74  3.000
 L4T  H15   C19  N24  106.45  3.000
 L4T  C17   C19  N24  107.05  3.000
 L4T  C20   C19  N24  112.04  3.000
 L4T  C23   C20  C22  108.27  3.000
 L4T  C22   C20  C21  108.89  3.000
 L4T  C23   C20  C21  109.30  3.000
 L4T  C21   C20  C19  112.03  3.000
 L4T  C22   C20  C19  110.25  3.000
 L4T  C23   C20  C19  108.03  3.000
 L4T  H18   C21  H17  106.92  3.000
 L4T  H18   C21  H16  108.10  3.000
 L4T  H17   C21  H16  107.59  3.000
 L4T  H18   C21  C20  112.36  3.000
 L4T  H17   C21  C20  109.44  3.000
 L4T  H16   C21  C20  112.19  3.000
 L4T  H21   C22  H20  106.89  3.000
 L4T  H21   C22  H19  108.84  3.000
 L4T  H20   C22  H19  107.00  3.000
 L4T  H21   C22  C20  112.45  3.000
 L4T  H20   C22  C20  109.56  3.000
 L4T  H19   C22  C20  111.84  3.000
 L4T  H24   C23  H23  107.86  3.000
 L4T  H24   C23  H22  108.03  3.000
 L4T  H23   C23  H22  107.10  3.000
 L4T  H24   C23  C20  111.55  3.000
 L4T  H23   C23  C20  109.66  3.000
 L4T  H22   C23  C20  112.44  3.000
 L4T  N16   C17  O18  120.66  3.000
 L4T  N16   C17  C19  119.21  3.000
 L4T  O18   C17  C19  120.13  3.000
 L4T  N9    C10  C12  114.06  3.000
 L4T  N9    C10  O11  124.43  3.000
 L4T  C12   C10  O11  121.45  3.000
 L4T  H9    C12  N16  110.97  3.000
 L4T  H9    C12  C13  110.86  3.000
 L4T  N16   C12  C13  103.87  3.000
 L4T  H9    C12  C10  110.59  3.000
 L4T  C13   C12  C10  109.55  3.000
 L4T  N16   C12  C10  110.82  3.000
 L4T  H11   C13  H10  108.35  3.000
 L4T  H11   C13  C14  109.54  3.000
 L4T  H10   C13  C14  113.33  3.000
 L4T  H11   C13  C12  110.01  3.000
 L4T  H10   C13  C12  112.21  3.000
 L4T  C14   C13  C12  103.33  3.000
 L4T  H12   C14  O33  110.30  3.000
 L4T  H12   C14  C15  110.13  3.000
 L4T  O33   C14  C15  113.69  3.000
 L4T  H12   C14  C13  110.29  3.000
 L4T  O33   C14  C13  109.39  3.000
 L4T  C15   C14  C13  102.80  3.000
 L4T  H14   C15  H13  108.08  3.000
 L4T  H14   C15  N16  111.68  3.000
 L4T  H13   C15  N16  111.92  3.000
 L4T  H14   C15  C14  110.22  3.000
 L4T  H13   C15  C14  113.11  3.000
 L4T  N16   C15  C14  101.81  3.000
 L4T  C15   N16  C12  112.57  3.000
 L4T  C12   N16  C17  119.08  3.000
 L4T  C15   N16  C17  128.32  3.000
 L4T  C34   O33  C14  119.96  3.000
 L4T  C39   C34  C35  119.09  3.000
 L4T  C39   C34  O33  115.78  3.000
 L4T  C35   C34  O33  125.13  3.000
 L4T  H35   C35  C36  118.41  3.000
 L4T  H35   C35  C34  123.12  3.000
 L4T  C36   C35  C34  118.47  3.000
 L4T  C47   C36  N37  117.12  3.000
 L4T  C47   C36  C35  118.74  3.000
 L4T  N37   C36  C35  124.13  3.000
 L4T  C38   N37  C36  118.33  3.000
 L4T  C43   C38  C39  118.05  3.000
 L4T  C43   C38  N37  119.21  3.000
 L4T  C39   C38  N37  122.74  3.000
 L4T  C40   C39  C38  119.69  3.000
 L4T  C38   C39  C34  117.21  3.000
 L4T  C40   C39  C34  123.10  3.000
 L4T  H36   C40  C41  118.87  3.000
 L4T  H36   C40  C39  120.22  3.000
 L4T  C41   C40  C39  120.92  3.000
 L4T  H37   C41  C42  120.45  3.000
 L4T  H37   C41  C40  118.93  3.000
 L4T  C42   C41  C40  120.63  3.000
 L4T  O45   C42  C43  117.65  3.000
 L4T  O45   C42  C41  123.36  3.000
 L4T  C43   C42  C41  119.00  3.000
 L4T  BR44  C43  C42  119.12  3.000
 L4T  BR44  C43  C38  119.16  3.000
 L4T  C42   C43  C38  121.72  3.000
 L4T  C46   O45  C42  119.46  3.000
 L4T  H40   C46  H39  108.85  3.000
 L4T  H40   C46  H38  108.83  3.000
 L4T  H39   C46  H38  109.31  3.000
 L4T  H40   C46  O45  106.03  3.000
 L4T  H39   C46  O45  111.87  3.000
 L4T  H38   C46  O45  111.82  3.000
 L4T  N51   C47  C48  115.10  3.000
 L4T  C48   C47  C36  125.44  3.000
 L4T  N51   C47  C36  119.45  3.000
 L4T  H41   C48  S49  121.72  3.000
 L4T  H41   C48  C47  127.95  3.000
 L4T  S49   C48  C47  110.32  3.000
 L4T  C50   S49  C48   88.45  3.000
 L4T  N52   C50  N51  121.55  3.000
 L4T  N52   C50  S49  123.27  3.000
 L4T  N51   C50  S49  115.18  3.000
 L4T  C50   N51  C47  110.95  3.000
 L4T  H42   N52  C53  119.85  3.000
 L4T  H42   N52  C50  115.26  3.000
 L4T  C53   N52  C50  124.85  3.000
 L4T  C55   C53  O54  124.53  3.000
 L4T  O54   C53  N52  120.69  3.000
 L4T  C55   C53  N52  114.75  3.000
 L4T  H43   C55  C57  108.20  3.000
 L4T  H43   C55  C56  108.90  3.000
 L4T  C57   C55  C56  111.40  3.000
 L4T  H43   C55  C53  108.24  3.000
 L4T  C57   C55  C53  108.65  3.000
 L4T  C56   C55  C53  111.36  3.000
 L4T  H46   C56  H45  107.85  3.000
 L4T  H46   C56  H44  108.21  3.000
 L4T  H45   C56  H44  107.81  3.000
 L4T  H46   C56  C55  111.93  3.000
 L4T  H45   C56  C55  109.56  3.000
 L4T  H44   C56  C55  111.34  3.000
 L4T  H49   C57  H48  107.90  3.000
 L4T  H49   C57  H47  107.73  3.000
 L4T  H48   C57  H47  108.09  3.000
 L4T  H49   C57  C55  112.16  3.000
 L4T  H48   C57  C55  111.04  3.000
 L4T  H47   C57  C55  109.78  3.000
 L4T  C2    C4   C5   119.58  3.000
 L4T  C5    C4   C6    59.52  3.000
 L4T  C2    C4   C6   121.59  3.000
 L4T  C5    C4   N9   115.32  3.000
 L4T  C2    C4   N9   115.21  3.000
 L4T  C6    C4   N9   114.32  3.000
 L4T  H4    C6   C7   113.72  3.000
 L4T  H4    C6   C5   115.14  3.000
 L4T  C7    C6   C5   121.88  3.000
 L4T  H4    C6   C4   112.78  3.000
 L4T  C5    C6   C4    59.47  3.000
 L4T  C7    C6   C4   123.39  3.000
 L4T  H3    C5   H2   114.88  3.000
 L4T  H3    C5   C6   117.88  3.000
 L4T  H2    C5   C6   117.89  3.000
 L4T  H3    C5   C4   116.69  3.000
 L4T  H2    C5   C4   118.04  3.000
 L4T  C6    C5   C4    61.00  3.000
 L4T  H5    C7   C8   119.76  3.000
 L4T  H5    C7   C6   116.94  3.000
 L4T  C8    C7   C6   123.30  3.000
 L4T  H7    C8   H6   116.64  3.000
 L4T  H7    C8   C7   121.92  3.000
 L4T  H6    C8   C7   121.44  3.000
 L4T  O1    C2   O3   126.98  3.000
 L4T  O1    C2   C4   116.16  3.000
 L4T  O3    C2   C4   116.86  3.000
 L4T  H8    N9   C4   117.13  3.000
 L4T  H8    N9   C10  117.88  3.000
 L4T  C4    N9   C10  122.14  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
 L4T  CONST_01  N37   C36  C35  C34     0.00   0.0  0
 L4T  CONST_02  C47   C36  C35  C34   180.00   0.0  0
 L4T  CONST_03  C41   C40  C39  C34   180.00   0.0  0
 L4T  CONST_04  N37   C38  C39  C34     0.00   0.0  0
 L4T  CONST_05  C43   C38  C39  C34   180.00   0.0  0
 L4T  CONST_06  C40   C39  C34  C35   180.00   0.0  0
 L4T  CONST_07  C38   C39  C34  C35     0.00   0.0  0
 L4T  CONST_08  C38   N37  C36  C35     0.00   0.0  0
 L4T  CONST_09  N51   C47  C36  C35     0.00   0.0  0
 L4T  CONST_10  C48   C47  C36  C35   180.00   0.0  0
 L4T  CONST_11  C39   C34  C35  C36     0.00   0.0  0
 L4T  CONST_12  C39   C38  N37  C36     0.00   0.0  0
 L4T  CONST_13  C43   C38  N37  C36   180.00   0.0  0
 L4T  CONST_14  C50   N51  C47  C36   180.00   0.0  0
 L4T  CONST_15  S49   C48  C47  C36   180.00   0.0  0
 L4T  CONST_16  N51   C47  C36  N37   180.00   0.0  0
 L4T  CONST_17  C48   C47  C36  N37     0.00   0.0  0
 L4T  CONST_18  C40   C39  C38  N37   180.00   0.0  0
 L4T  CONST_19  C42   C43  C38  N37   180.00   0.0  0
 L4T  CONST_20  C41   C40  C39  C38     0.00   0.0  0
 L4T  CONST_21  C47   C36  N37  C38   180.00   0.0  0
 L4T  CONST_22  C41   C42  C43  C38     0.00   0.0  0
 L4T  CONST_23  C42   C41  C40  C39     0.00   0.0  0
 L4T  CONST_24  C42   C43  C38  C39     0.00   0.0  0
 L4T  CONST_25  C43   C38  C39  C40     0.00   0.0  0
 L4T  CONST_26  C43   C42  C41  C40     0.00   0.0  0
 L4T  CONST_27  S49   C50  N51  C47     0.00   0.0  0
 L4T  CONST_28  C50   S49  C48  C47     0.00   0.0  0
 L4T  CONST_29  C50   N51  C47  C48     0.00   0.0  0
 L4T  CONST_30  N51   C50  S49  C48     0.00   0.0  0
 L4T  CONST_31  N51   C47  C48  S49     0.00   0.0  0
 L4T  CONST_32  C36   C35  C34  O33   180.00   0.0  0
 L4T  CONST_33  C40   C39  C34  O33     0.00   0.0  0
 L4T  CONST_34  C38   C39  C34  O33   180.00   0.0  0
 L4T  CONST_35  BR44  C43  C38  N37     0.00   0.0  0
 L4T  CONST_36  O45   C42  C43  C38   180.00   0.0  0
 L4T  CONST_37  BR44  C43  C38  C39   180.00   0.0  0
 L4T  CONST_38  O45   C42  C41  C40   180.00   0.0  0
 L4T  CONST_39  BR44  C43  C42  C41   180.00   0.0  0
 L4T  CONST_40  N52   C50  N51  C47   180.00   0.0  0
 L4T  CONST_41  N52   C50  S49  C48   180.00   0.0  0
 L4T  CONST_42  H36   C40  C39  C34     0.00   0.0  0
 L4T  CONST_43  H41   C48  C47  C36     0.00   0.0  0
 L4T  CONST_44  H35   C35  C36  N37   180.00   0.0  0
 L4T  CONST_45  H37   C41  C40  C39   180.00   0.0  0
 L4T  CONST_46  C15   N16  C17  C19     0.00   0.0  0
 L4T  CONST_47  C12   N16  C17  C19   180.00   0.0  0
 L4T  CONST_48  C15   N16  C17  O18   180.00   0.0  0
 L4T  CONST_49  C12   N16  C17  O18     0.00   0.0  0
 L4T  CONST_51  C53   N52  C50  S49     0.00   0.0  0
 L4T  CONST_52  C53   N52  C50  N51   180.00   0.0  0
 L4T  CONST_53  H42   N52  C50  S49   180.00   0.0  0
 L4T  CONST_54  C4    N9   C10  O11     0.00   0.0  0
 L4T  CONST_55  C55   C53  N52  C50   180.00   0.0  0
 L4T  CONST_56  O54   C53  N52  C50     0.00   0.0  0
 L4T  CONST_57  H8    N9   C10  C12     0.00   0.0  0
 L4T  Var_01    C31   C30  C29  C28   -24.00  30.0  1
 L4T  Var_02    C30   C31  C32  C28    24.55  30.0  1
 L4T  Var_03    C32   C31  C30  C29    -0.29  30.0  1
 L4T  Var_04    C14   C15  N16  C12   -23.46  30.0  1
 L4T  Var_05    C35   C34  O33  C14     1.45  30.0  2
 L4T  Var_06    C5    C6   C4   N9    106.18  30.0  1
 L4T  Var_07    C7    C6   C5   C4   -112.68  30.0  1
 L4T  Var_08    C6    C4   N9   C10    73.98  30.0  2
 L4T  Var_09    C8    C7   C6   C4    139.45  30.0  2
 L4T  Var_10    O3    C2   C4   C6     43.09  30.0  3
 L4T  Var_11    N24   C25  O27  C28   176.73  30.0  1
 L4T  Var_12    H6    C8   C7   C6    178.71   0.0  2
 L4T  Var_13    H38   C46  O45  C42   -62.00  30.0  3
 L4T  Var_14    C19   N24  C25  O26    -1.27  30.0  2
 L4T  Var_15    C56   C55  C53  N52   150.00  30.0  1
 L4T  Var_16    H22   C23  C20  C19    65.03  30.0  3
 L4T  Var_17    H19   C22  C20  C19    63.88  30.0  3
 L4T  Var_18    H16   C21  C20  C19    67.16  30.0  3
 L4T  Var_19    H44   C56  C55  C53    62.94  30.0  3
 L4T  Var_20    H47   C57  C55  C53   178.04  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
 L4T  chir_01  C28  O27  C29  C32  positiv
 L4T  chir_02  C19  N24  C20  C17  negativ
 L4T  chir_03  C12  N16  C10  C13  positiv
 L4T  chir_04  C14  O33  C15  C13  negativ
 L4T  chir_05  C4   C2   C5   N9   both
 L4T  chir_06  C6   C7   C4   C5   both

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
 L4T  plan-1  C50   0.020
 L4T  plan-1  N52   0.020
 L4T  plan-1  C53   0.020
 L4T  plan-1  O54   0.020
 L4T  plan-1  C55   0.020
 L4T  plan-1  H42   0.020
 L4T  plan-2  C4    0.020
 L4T  plan-2  C2    0.020
 L4T  plan-2  O3    0.020
 L4T  plan-2  O1    0.020
 L4T  plan-3  C6    0.020
 L4T  plan-3  C7    0.020
 L4T  plan-3  C8    0.020
 L4T  plan-3  H5    0.020
 L4T  plan-3  H6    0.020
 L4T  plan-3  H7    0.020
 L4T  plan-4  C25   0.020
 L4T  plan-4  O26   0.020
 L4T  plan-4  O27   0.020
 L4T  plan-4  N24   0.020
 L4T  plan-5  C19   0.020
 L4T  plan-5  C17   0.020
 L4T  plan-5  O18   0.020
 L4T  plan-5  C12   0.020
 L4T  plan-5  C15   0.020
 L4T  plan-5  N16   0.020
 L4T  plan-6  C36   0.020
 L4T  plan-6  C47   0.020
 L4T  plan-6  C48   0.020
 L4T  plan-6  S49   0.020
 L4T  plan-6  C50   0.020
 L4T  plan-6  N51   0.020
 L4T  plan-6  N52   0.020
 L4T  plan-6  H41   0.020
 L4T  plan-7  O33   0.020
 L4T  plan-7  C34   0.020
 L4T  plan-7  C35   0.020
 L4T  plan-7  C36   0.020
 L4T  plan-7  N37   0.020
 L4T  plan-7  C38   0.020
 L4T  plan-7  C39   0.020
 L4T  plan-7  C40   0.020
 L4T  plan-7  C41   0.020
 L4T  plan-7  C42   0.020
 L4T  plan-7  C43   0.020
 L4T  plan-7  BR44  0.020
 L4T  plan-7  O45   0.020
 L4T  plan-7  C47   0.020
 L4T  plan-7  H35   0.020
 L4T  plan-7  H36   0.020
 L4T  plan-7  H37   0.020
 L4T  plan-8  C10   0.020
 L4T  plan-8  O11   0.020
 L4T  plan-8  C12   0.020
 L4T  plan-8  C4    0.020
 L4T  plan-8  H8    0.020
 L4T  plan-8  N9    0.020

