# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 05:13:00 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr
#
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
 LBR  LBR  '(2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate'  ligand  93  36  .  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_LBR
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
 LBR  BR1  BR  BR    0  -0.159  -15.0381  -4.1414  -0.5049
 LBR  C33  C   CH2   0  -0.503  -13.7347  -3.0553   0.5048
 LBR  CCA  C   CH2   0  -0.414  -12.4811  -2.7925  -0.2999
 LBR  CBA  C   CH2   0  -0.421  -11.5001  -1.9458   0.5084
 LBR  CAA  C   CH2   0  -0.414  -10.2110  -1.6565  -0.2518
 LBR  CA9  C   CH2   0  -0.413   -9.2315  -0.8105   0.5509
 LBR  CA8  C   CH2   0  -0.413   -7.9336  -0.5155  -0.1908
 LBR  CA7  C   CH2   0  -0.412   -6.9658   0.3332   0.6233
 LBR  CA6  C   CH2   0  -0.413   -5.6576   0.6318  -0.0986
 LBR  CA5  C   CH2   0  -0.412   -4.7085   1.4885   0.7288
 LBR  CA4  C   CH2   0  -0.416   -3.3893   1.7897   0.0288
 LBR  CA3  C   CH2   0  -0.417   -2.4726   2.6672   0.8712
 LBR  CA2  C   CH2   0  -0.583   -1.1510   2.9558   0.1778
 LBR  CA1  C   C     0   0.610   -0.2482   3.8659   0.9652
 LBR  OA1  O   O     0  -0.456   -0.5161   4.3580   2.0334
 LBR  OG1  O   O2    0  -0.447    0.9008   4.0803   0.3342
 LBR  CG1  C   CH2   0  -0.192    1.8321   4.9654   0.9493
 LBR  CG2  C   CH1   0  -0.051    3.0526   5.1283   0.0732
 LBR  CG3  C   CH2   0  -0.175    2.8051   5.7277  -1.3007
 LBR  O3   O   OH1   0  -0.658    2.1216   4.8229  -2.1276
 LBR  OG2  O   O2    0  -0.465    3.6835   3.8454  -0.0170
 LBR  CB1  C   C     0   0.611    5.0029   3.7865  -0.1816
 LBR  OB1  O   O     0  -0.451    5.7027   4.7607  -0.3014
 LBR  CB2  C   CH2   0  -0.584    5.4948   2.3645  -0.1752
 LBR  CB3  C   CH2   0  -0.417    6.9890   2.2404  -0.4265
 LBR  CB4  C   CH2   0  -0.416    7.4831   0.8057  -0.2929
 LBR  CB5  C   CH2   0  -0.412    8.9824   0.6820  -0.5368
 LBR  CB6  C   CH2   0  -0.412    9.5289  -0.7152  -0.2729
 LBR  CB7  C   CH2   0  -0.412   11.0337  -0.8190  -0.4917
 LBR  CB8  C   CH2   0  -0.412   11.6065  -2.1798  -0.1149
 LBR  CB9  C   CH2   0  -0.411   13.1165  -2.2703  -0.3000
 LBR  CAB  C   CH2   0  -0.411   13.6962  -3.6103   0.1365
 LBR  CBB  C   CH2   0  -0.411   15.2097  -3.6925  -0.0183
 LBR  CCB  C   CH2   0  -0.406   15.7891  -5.0245   0.4421
 LBR  C35  C   CH2   0  -0.418   17.3029  -5.1109   0.2916
 LBR  C36  C   CH3   0  -0.663   17.8677  -6.4440   0.7630
 LBR  H1   H   HCH2  0   0.284  -14.2498  -2.1318   0.7673
 LBR  H2   H   HCH2  0   0.284  -13.5221  -3.6107   1.4175
 LBR  H3   H   HCH2  0   0.236  -12.0078  -3.7376  -0.5775
 LBR  H4   H   HCH2  0   0.236  -12.7329  -2.2738  -1.2280
 LBR  H5   H   HCH2  0   0.220  -11.9769  -1.0006   0.7883
 LBR  H6   H   HCH2  0   0.220  -11.2605  -2.4574   1.4463
 LBR  H7   H   HCH2  0   0.212   -9.7338  -2.6017  -0.5318
 LBR  H8   H   HCH2  0   0.212  -10.4497  -1.1466  -1.1913
 LBR  H9   H   HCH2  0   0.209   -9.7123   0.1339   0.8296
 LBR  H10  H   HCH2  0   0.209   -9.0007  -1.3201   1.4930
 LBR  H11  H   HCH2  0   0.207   -7.4493  -1.4589  -0.4666
 LBR  H12  H   HCH2  0   0.207   -8.1612  -0.0061  -1.1338
 LBR  H13  H   HCH2  0   0.207   -7.4525   1.2768   0.8949
 LBR  H14  H   HCH2  0   0.207   -6.7470  -0.1745   1.5694
 LBR  H15  H   HCH2  0   0.207   -5.1643  -0.3101  -0.3632
 LBR  H16  H   HCH2  0   0.207   -5.8722   1.1372  -1.0468
 LBR  H17  H   HCH2  0   0.209   -5.2040   2.4312   0.9863
 LBR  H18  H   HCH2  0   0.209   -4.5039   0.9869   1.6811
 LBR  H19  H   HCH2  0   0.212   -2.8817   0.8499  -0.2144
 LBR  H20  H   HCH2  0   0.212   -3.5892   2.2829  -0.9288
 LBR  H21  H   HCH2  0   0.224   -2.9839   3.6064   1.0980
 LBR  H22  H   HCH2  0   0.224   -2.2854   2.1794   1.8317
 LBR  H23  H   HCH2  0   0.273   -0.6119   2.0260  -0.0293
 LBR  H24  H   HCH2  0   0.272   -1.3227   3.4156  -0.8010
 LBR  H25  H   HCH2  0   0.246    1.3842   5.9506   1.1001
 LBR  H26  H   HCH2  0   0.255    2.1324   4.5829   1.9281
 LBR  H27  H   HCH1  0   0.270    3.7013   5.8292   0.6083
 LBR  H28  H   HCH2  0   0.208    2.2468   6.6621  -1.1470
 LBR  H29  H   HCH2  0   0.222    3.7713   6.0131  -1.7301
 LBR  H30  H   HOH1  0   0.457    2.1551   5.1671  -3.0243
 LBR  H31  H   HCH2  0   0.274    5.2330   1.9269   0.7939
 LBR  H32  H   HCH2  0   0.273    4.9249   1.7955  -0.9159
 LBR  H33  H   HCH2  0   0.225    7.2285   2.6203  -1.4238
 LBR  H34  H   HCH2  0   0.224    7.5329   2.8701   0.2823
 LBR  H35  H   HCH2  0   0.211    7.2484   0.4338   0.7107
 LBR  H36  H   HCH2  0   0.213    6.9431   0.1577  -0.9913
 LBR  H37  H   HCH2  0   0.210    9.2080   0.9787  -1.5670
 LBR  H38  H   HCH2  0   0.207    9.5094   1.3967   0.1051
 LBR  H39  H   HCH2  0   0.206    9.2956  -1.0028   0.7585
 LBR  H40  H   HCH2  0   0.208    9.0156  -1.4414  -0.9127
 LBR  H41  H   HCH2  0   0.207   11.2663  -0.5992  -1.5395
 LBR  H42  H   HCH2  0   0.205   11.5362  -0.0440   0.0981
 LBR  H43  H   HCH2  0   0.205   11.3591  -2.3957   0.9306
 LBR  H44  H   HCH2  0   0.207   11.1194  -2.9615  -0.7083
 LBR  H45  H   HCH2  0   0.206   13.3669  -2.0887  -1.3511
 LBR  H46  H   HCH2  0   0.205   13.5976  -1.4666   0.2688
 LBR  H47  H   HCH2  0   0.205   13.4296  -3.7942   1.1834
 LBR  H48  H   HCH2  0   0.206   13.2281  -4.4160  -0.4400
 LBR  H49  H   HCH2  0   0.206   15.4781  -3.5220  -1.0670
 LBR  H50  H   HCH2  0   0.206   15.6758  -2.8789   0.5488
 LBR  H51  H   HCH2  0   0.205   15.5204  -5.1931   1.4912
 LBR  H52  H   HCH2  0   0.205   15.3220  -5.8392  -0.1227
 LBR  H53  H   HCH2  0   0.209   17.5724  -4.9483  -0.7567
 LBR  H54  H   HCH2  0   0.210   17.7686  -4.2953   0.8536
 LBR  H55  H   HCH3  0   0.216   17.6551  -6.6098   1.8209
 LBR  H56  H   HCH3  0   0.215   17.4312  -7.2755   0.2063
 LBR  H57  H   HCH3  0   0.226   18.9496  -6.4918   0.6334

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
 LBR  O3   CG3  single  1.403  0.020  1.403
 LBR  CG3  CG2  single  1.519  0.020  1.519
 LBR  OA1  CA1  double  1.206  0.020  1.206
 LBR  OG1  CA1  single  1.328  0.020  1.328
 LBR  OG1  CG1  single  1.424  0.020  1.424
 LBR  CA1  CA2  single  1.504  0.020  1.504
 LBR  CG1  CG2  single  1.511  0.020  1.511
 LBR  CG2  OG2  single  1.432  0.020  1.432
 LBR  OB1  CB1  double  1.205  0.020  1.205
 LBR  CA2  CA3  single  1.520  0.020  1.520
 LBR  OG2  CB1  single  1.331  0.020  1.331
 LBR  CB1  CB2  single  1.505  0.020  1.505
 LBR  CA3  CA4  single  1.523  0.020  1.523
 LBR  CB2  CB3  single  1.520  0.020  1.520
 LBR  CA4  CA5  single  1.524  0.020  1.524
 LBR  CB3  CB4  single  1.523  0.020  1.523
 LBR  CA5  CA6  single  1.523  0.020  1.523
 LBR  CB4  CB5  single  1.524  0.020  1.524
 LBR  CB5  CB6  single  1.523  0.020  1.523
 LBR  CA6  CA7  single  1.524  0.020  1.524
 LBR  CB6  CB7  single  1.524  0.020  1.524
 LBR  CA7  CA8  single  1.523  0.020  1.523
 LBR  CB7  CB8  single  1.524  0.020  1.524
 LBR  CB8  CB9  single  1.524  0.020  1.524
 LBR  CA8  CA9  single  1.524  0.020  1.524
 LBR  CA9  CAA  single  1.523  0.020  1.523
 LBR  CAA  CBA  single  1.524  0.020  1.524
 LBR  CAB  CB9  single  1.524  0.020  1.524
 LBR  CAB  CBB  single  1.524  0.020  1.524
 LBR  CBA  CCA  single  1.527  0.020  1.527
 LBR  CBB  CCB  single  1.524  0.020  1.524
 LBR  CCA  C33  single  1.513  0.020  1.513
 LBR  CCB  C35  single  1.524  0.020  1.524
 LBR  C33  BR1  single  1.974  0.020  1.974
 LBR  C35  C36  single  1.523  0.020  1.523
 LBR  C33  H1   single  0.970  0.020  1.090
 LBR  C33  H2   single  0.970  0.020  1.090
 LBR  CCA  H3   single  0.970  0.020  1.090
 LBR  CCA  H4   single  0.970  0.020  1.090
 LBR  CBA  H5   single  0.970  0.020  1.090
 LBR  CBA  H6   single  0.970  0.020  1.090
 LBR  CAA  H7   single  0.970  0.020  1.090
 LBR  CAA  H8   single  0.970  0.020  1.090
 LBR  CA9  H9   single  0.970  0.020  1.090
 LBR  CA9  H10  single  0.970  0.020  1.090
 LBR  CA8  H11  single  0.970  0.020  1.090
 LBR  CA8  H12  single  0.970  0.020  1.090
 LBR  CA7  H13  single  0.970  0.020  1.090
 LBR  CA7  H14  single  0.970  0.020  1.090
 LBR  CA6  H15  single  0.970  0.020  1.090
 LBR  CA6  H16  single  0.970  0.020  1.090
 LBR  CA5  H17  single  0.970  0.020  1.090
 LBR  CA5  H18  single  0.970  0.020  1.090
 LBR  CA4  H19  single  0.970  0.020  1.090
 LBR  CA4  H20  single  0.970  0.020  1.090
 LBR  CA3  H21  single  0.970  0.020  1.090
 LBR  CA3  H22  single  0.970  0.020  1.090
 LBR  CA2  H23  single  0.970  0.020  1.090
 LBR  CA2  H24  single  0.970  0.020  1.090
 LBR  CG1  H25  single  0.970  0.020  1.090
 LBR  CG1  H26  single  0.970  0.020  1.090
 LBR  CG2  H27  single  0.970  0.020  1.090
 LBR  CG3  H28  single  0.970  0.020  1.090
 LBR  CG3  H29  single  0.970  0.020  1.090
 LBR  O3   H30  single  0.850  0.020  0.980
 LBR  CB2  H31  single  0.970  0.020  1.090
 LBR  CB2  H32  single  0.970  0.020  1.090
 LBR  CB3  H33  single  0.970  0.020  1.090
 LBR  CB3  H34  single  0.970  0.020  1.090
 LBR  CB4  H35  single  0.970  0.020  1.090
 LBR  CB4  H36  single  0.970  0.020  1.090
 LBR  CB5  H37  single  0.970  0.020  1.090
 LBR  CB5  H38  single  0.970  0.020  1.090
 LBR  CB6  H39  single  0.970  0.020  1.090
 LBR  CB6  H40  single  0.970  0.020  1.090
 LBR  CB7  H41  single  0.970  0.020  1.090
 LBR  CB7  H42  single  0.970  0.020  1.090
 LBR  CB8  H43  single  0.970  0.020  1.090
 LBR  CB8  H44  single  0.970  0.020  1.090
 LBR  CB9  H45  single  0.970  0.020  1.090
 LBR  CB9  H46  single  0.970  0.020  1.090
 LBR  CAB  H47  single  0.970  0.020  1.090
 LBR  CAB  H48  single  0.970  0.020  1.090
 LBR  CBB  H49  single  0.970  0.020  1.090
 LBR  CBB  H50  single  0.970  0.020  1.090
 LBR  CCB  H51  single  0.970  0.020  1.090
 LBR  CCB  H52  single  0.970  0.020  1.090
 LBR  C35  H53  single  0.970  0.020  1.090
 LBR  C35  H54  single  0.970  0.020  1.090
 LBR  C36  H55  single  0.970  0.020  1.090
 LBR  C36  H56  single  0.970  0.020  1.090
 LBR  C36  H57  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
 LBR  H2   C33  H1   108.82  3.000
 LBR  H2   C33  CCA  111.87  3.000
 LBR  H1   C33  CCA  111.88  3.000
 LBR  H2   C33  BR1  106.07  3.000
 LBR  H1   C33  BR1  106.11  3.000
 LBR  CCA  C33  BR1  111.75  3.000
 LBR  H4   CCA  H3   107.14  3.000
 LBR  H4   CCA  CBA  109.53  3.000
 LBR  H3   CCA  CBA  109.61  3.000
 LBR  H4   CCA  C33  110.08  3.000
 LBR  H3   CCA  C33  110.11  3.000
 LBR  CBA  CCA  C33  110.31  3.000
 LBR  H6   CBA  H5   106.24  3.000
 LBR  H6   CBA  CAA  109.32  3.000
 LBR  H5   CBA  CAA  109.39  3.000
 LBR  H6   CBA  CCA  109.56  3.000
 LBR  H5   CBA  CCA  109.52  3.000
 LBR  CAA  CBA  CCA  112.61  3.000
 LBR  H8   CAA  H7   106.11  3.000
 LBR  H8   CAA  CA9  109.49  3.000
 LBR  H7   CAA  CA9  109.51  3.000
 LBR  H8   CAA  CBA  109.38  3.000
 LBR  H7   CAA  CBA  109.40  3.000
 LBR  CA9  CAA  CBA  112.73  3.000
 LBR  H10  CA9  H9   105.94  3.000
 LBR  H10  CA9  CA8  109.22  3.000
 LBR  H9   CA9  CA8  109.31  3.000
 LBR  H10  CA9  CAA  109.29  3.000
 LBR  H9   CA9  CAA  109.31  3.000
 LBR  CA8  CA9  CAA  113.50  3.000
 LBR  H12  CA8  H11  105.99  3.000
 LBR  H12  CA8  CA7  109.45  3.000
 LBR  H11  CA8  CA7  109.47  3.000
 LBR  H12  CA8  CA9  109.40  3.000
 LBR  H11  CA8  CA9  109.41  3.000
 LBR  CA7  CA8  CA9  112.89  3.000
 LBR  H14  CA7  H13  105.88  3.000
 LBR  H14  CA7  CA6  109.17  3.000
 LBR  H13  CA7  CA6  109.26  3.000
 LBR  H14  CA7  CA8  109.29  3.000
 LBR  H13  CA7  CA8  109.27  3.000
 LBR  CA6  CA7  CA8  113.67  3.000
 LBR  H16  CA6  H15  106.01  3.000
 LBR  H16  CA6  CA5  109.44  3.000
 LBR  H15  CA6  CA5  109.52  3.000
 LBR  H16  CA6  CA7  109.41  3.000
 LBR  H15  CA6  CA7  109.42  3.000
 LBR  CA5  CA6  CA7  112.83  3.000
 LBR  H18  CA5  H17  105.90  3.000
 LBR  H18  CA5  CA4  109.16  3.000
 LBR  H17  CA5  CA4  109.24  3.000
 LBR  H18  CA5  CA6  109.34  3.000
 LBR  H17  CA5  CA6  109.26  3.000
 LBR  CA4  CA5  CA6  113.66  3.000
 LBR  H20  CA4  H19  106.07  3.000
 LBR  H20  CA4  CA3  109.51  3.000
 LBR  H19  CA4  CA3  109.77  3.000
 LBR  H20  CA4  CA5  109.43  3.000
 LBR  H19  CA4  CA5  109.49  3.000
 LBR  CA3  CA4  CA5  112.39  3.000
 LBR  H22  CA3  H21  106.33  3.000
 LBR  H22  CA3  CA2  109.66  3.000
 LBR  H21  CA3  CA2  109.76  3.000
 LBR  H22  CA3  CA4  109.39  3.000
 LBR  H21  CA3  CA4  109.16  3.000
 LBR  CA2  CA3  CA4  112.36  3.000
 LBR  H24  CA2  H23  105.35  3.000
 LBR  H24  CA2  CA1  107.93  3.000
 LBR  H23  CA2  CA1  108.50  3.000
 LBR  H24  CA2  CA3  110.56  3.000
 LBR  H23  CA2  CA3  110.69  3.000
 LBR  CA1  CA2  CA3  113.45  3.000
 LBR  OG1  CA1  OA1  123.16  3.000
 LBR  OG1  CA1  CA2  111.60  3.000
 LBR  OA1  CA1  CA2  125.24  3.000
 LBR  CG1  OG1  CA1  117.43  3.000
 LBR  H26  CG1  H25  107.74  3.000
 LBR  H26  CG1  CG2  109.57  3.000
 LBR  H25  CG1  CG2  108.29  3.000
 LBR  H26  CG1  OG1  110.42  3.000
 LBR  H25  CG1  OG1  110.60  3.000
 LBR  CG2  CG1  OG1  110.16  3.000
 LBR  H27  CG2  OG2  110.07  3.000
 LBR  H27  CG2  CG3  106.61  3.000
 LBR  OG2  CG2  CG3  111.60  3.000
 LBR  H27  CG2  CG1  105.32  3.000
 LBR  OG2  CG2  CG1  107.20  3.000
 LBR  CG3  CG2  CG1  115.80  3.000
 LBR  H29  CG3  H28  106.34  3.000
 LBR  H29  CG3  O3   111.51  3.000
 LBR  H28  CG3  O3   112.52  3.000
 LBR  H29  CG3  CG2  108.28  3.000
 LBR  H28  CG3  CG2  106.96  3.000
 LBR  O3   CG3  CG2  110.96  3.000
 LBR  H30  O3   CG3  107.57  3.000
 LBR  CB1  OG2  CG2  118.95  3.000
 LBR  CB2  CB1  OB1  125.06  3.000
 LBR  CB2  CB1  OG2  111.43  3.000
 LBR  OB1  CB1  OG2  123.50  3.000
 LBR  H32  CB2  H31  105.47  3.000
 LBR  H32  CB2  CB3  110.96  3.000
 LBR  H31  CB2  CB3  110.41  3.000
 LBR  H32  CB2  CB1  108.56  3.000
 LBR  H31  CB2  CB1  107.65  3.000
 LBR  CB3  CB2  CB1  113.44  3.000
 LBR  H34  CB3  H33  106.39  3.000
 LBR  H34  CB3  CB4  108.93  3.000
 LBR  H33  CB3  CB4  109.64  3.000
 LBR  H34  CB3  CB2  109.56  3.000
 LBR  H33  CB3  CB2  109.73  3.000
 LBR  CB4  CB3  CB2  112.41  3.000
 LBR  H36  CB4  H35  106.12  3.000
 LBR  H36  CB4  CB5  109.57  3.000
 LBR  H35  CB4  CB5  109.25  3.000
 LBR  H36  CB4  CB3  109.97  3.000
 LBR  H35  CB4  CB3  109.30  3.000
 LBR  CB5  CB4  CB3  112.43  3.000
 LBR  H38  CB5  H37  105.97  3.000
 LBR  H38  CB5  CB6  108.91  3.000
 LBR  H37  CB5  CB6  109.72  3.000
 LBR  H38  CB5  CB4  109.05  3.000
 LBR  H37  CB5  CB4  109.34  3.000
 LBR  CB6  CB5  CB4  113.56  3.000
 LBR  H40  CB6  H39  106.02  3.000
 LBR  H40  CB6  CB7  109.49  3.000
 LBR  H39  CB6  CB7  109.11  3.000
 LBR  H40  CB6  CB5  109.80  3.000
 LBR  H39  CB6  CB5  109.11  3.000
 LBR  CB7  CB6  CB5  113.07  3.000
 LBR  H42  CB7  H41  105.99  3.000
 LBR  H42  CB7  CB8  109.04  3.000
 LBR  H41  CB7  CB8  109.62  3.000
 LBR  H42  CB7  CB6  109.10  3.000
 LBR  H41  CB7  CB6  109.46  3.000
 LBR  CB8  CB7  CB6  113.36  3.000
 LBR  H44  CB8  H43  106.01  3.000
 LBR  H44  CB8  CB9  109.42  3.000
 LBR  H43  CB8  CB9  109.14  3.000
 LBR  H44  CB8  CB7  109.64  3.000
 LBR  H43  CB8  CB7  109.08  3.000
 LBR  CB9  CB8  CB7  113.29  3.000
 LBR  H46  CB9  H45  106.02  3.000
 LBR  H46  CB9  CAB  109.22  3.000
 LBR  H45  CB9  CAB  109.48  3.000
 LBR  H46  CB9  CB8  109.18  3.000
 LBR  H45  CB9  CB8  109.46  3.000
 LBR  CAB  CB9  CB8  113.23  3.000
 LBR  H48  CAB  H47  105.98  3.000
 LBR  H48  CAB  CBB  109.35  3.000
 LBR  H47  CAB  CBB  109.25  3.000
 LBR  H48  CAB  CB9  109.47  3.000
 LBR  H47  CAB  CB9  109.18  3.000
 LBR  CBB  CAB  CB9  113.35  3.000
 LBR  H50  CBB  H49  105.99  3.000
 LBR  H50  CBB  CCB  109.32  3.000
 LBR  H49  CBB  CCB  109.39  3.000
 LBR  H50  CBB  CAB  109.27  3.000
 LBR  H49  CBB  CAB  109.40  3.000
 LBR  CCB  CBB  CAB  113.22  3.000
 LBR  H52  CCB  H51  105.93  3.000
 LBR  H52  CCB  C35  109.29  3.000
 LBR  H51  CCB  C35  109.23  3.000
 LBR  H52  CCB  CBB  109.40  3.000
 LBR  H51  CCB  CBB  109.30  3.000
 LBR  C35  CCB  CBB  113.42  3.000
 LBR  H54  C35  H53  106.03  3.000
 LBR  H54  C35  C36  109.61  3.000
 LBR  H53  C35  C36  109.59  3.000
 LBR  H54  C35  CCB  109.25  3.000
 LBR  H53  C35  CCB  109.32  3.000
 LBR  C36  C35  CCB  112.81  3.000
 LBR  H57  C36  H56  107.61  3.000
 LBR  H57  C36  H55  107.56  3.000
 LBR  H56  C36  H55  107.50  3.000
 LBR  H57  C36  C35  111.69  3.000
 LBR  H56  C36  C35  111.14  3.000
 LBR  H55  C36  C35  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
 LBR  Var_01  CBA  CCA  C33  BR1   179.73  30.0  1
 LBR  Var_02  CAA  CBA  CCA  C33   179.63  30.0  1
 LBR  Var_03  CA9  CAA  CBA  CCA   179.91  30.0  1
 LBR  Var_04  CA8  CA9  CAA  CBA   179.76  30.0  1
 LBR  Var_05  CA7  CA8  CA9  CAA   179.89  30.0  1
 LBR  Var_06  CA6  CA7  CA8  CA9   179.64  30.0  1
 LBR  Var_07  CA5  CA6  CA7  CA8   179.63  30.0  1
 LBR  Var_08  CA4  CA5  CA6  CA7   179.55  30.0  1
 LBR  Var_09  CA3  CA4  CA5  CA6   179.01  30.0  1
 LBR  Var_10  CA2  CA3  CA4  CA5   179.43  30.0  1
 LBR  Var_11  CA1  CA2  CA3  CA4   177.71  30.0  2
 LBR  Var_12  OA1  CA1  CA2  CA3    -1.20  30.0  1
 LBR  Var_13  CG2  CG1  OG1  CA1  -177.97  30.0  3
 LBR  Var_14  OB1  CB1  OG2  CG2    -2.37  30.0  3
 LBR  Var_15  CB3  CB2  CB1  OG2   177.24  30.0  3
 LBR  Var_16  CB4  CB3  CB2  CB1   174.92  30.0  3
 LBR  Var_17  CB5  CB4  CB3  CB2  -179.67  30.0  3
 LBR  Var_18  CB6  CB5  CB4  CB3   174.18  30.0  3
 LBR  Var_19  CB7  CB6  CB5  CB4  -178.78  30.0  3
 LBR  Var_20  CB8  CB7  CB6  CB5   175.04  30.0  3
 LBR  Var_21  CB9  CB8  CB7  CB6  -178.51  30.0  3
 LBR  Var_22  CAB  CB9  CB8  CB7   177.40  30.0  3
 LBR  Var_23  CBB  CAB  CB9  CB8  -178.71  30.0  1
 LBR  Var_24  CCB  CBB  CAB  CB9   178.98  30.0  3
 LBR  Var_25  C35  CCB  CBB  CAB  -179.90  30.0  3
 LBR  Var_26  C36  C35  CCB  CBB   179.67  30.0  3
 LBR  Var_27  H55  C36  C35  CCB   -60.73  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
 LBR  chir_01  CG2  CG3  CG1  OG2  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
 LBR  plan-1  CA2  0.020
 LBR  plan-1  CA1  0.020
 LBR  plan-1  OA1  0.020
 LBR  plan-1  OG1  0.020
 LBR  plan-2  OG2  0.020
 LBR  plan-2  CB1  0.020
 LBR  plan-2  OB1  0.020
 LBR  plan-2  CB2  0.020

