# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 14:41:25 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: {4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)B(O)O
#
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
 B4R  B4R  '{4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid'  ligand  80  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B4R
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
 B4R  O10  O  OS    0  -0.650  -2.4004   1.2910  -1.9950
 B4R  S8   S  S     0   1.381  -3.3990   1.7214  -1.0270
 B4R  O9   O  OS    0  -0.648  -4.0581   3.0073  -1.1878
 B4R  C5   C  CR6   0  -0.196  -4.6588   0.4679  -1.0150
 B4R  C6   C  CR16  0  -0.227  -4.3076  -0.8546  -1.2572
 B4R  C39  C  CR16  0  -0.310  -5.2858  -1.8347  -1.1969
 B4R  C4   C  CR16  0  -0.215  -5.9760   0.8150  -0.7494
 B4R  C3   C  CR16  0  -0.310  -6.9389  -0.1802  -0.6962
 B4R  C2   C  CR6   0  -0.067  -6.6163  -1.5218  -0.9110
 B4R  B1   B  B     0   0.520  -7.7206  -2.6427  -0.8496
 B4R  O3   O  OH1   0  -0.631  -7.3451  -3.9070  -1.1745
 B4R  O4   O  OH1   0  -0.631  -8.9717  -2.2651  -0.4791
 B4R  N11  N  N     0  -0.588  -2.6973   1.7085   0.4505
 B4R  C12  C  CH2   0  -0.267  -3.1702   2.5971   1.5119
 B4R  C13  C  CH1   0  -0.260  -4.5077   2.2287   2.1521
 B4R  C15  C  CH3   0  -0.658  -4.5417   0.7896   2.6501
 B4R  C14  C  CH3   0  -0.654  -4.7875   3.2115   3.2848
 B4R  C16  C  CH2   0  -0.353  -1.6850   0.7019   0.7415
 B4R  C17  C  CH1   0   0.040  -0.2684   1.1880   0.4482
 B4R  O18  O  OH1   0  -0.656   0.0865   2.2992   1.2410
 B4R  C19  C  CH1   0  -0.104   0.7575   0.0530   0.5518
 B4R  C32  C  CH2   0  -0.558   0.8148  -0.5970   1.9485
 B4R  C33  C  CR6   0   0.146   1.8638  -1.6700   2.0108
 B4R  C38  C  CR16  0  -0.308   3.1675  -1.3745   2.4002
 B4R  C37  C  CR16  0  -0.235   4.1578  -2.3474   2.3677
 B4R  C36  C  CR16  0  -0.269   3.8537  -3.6373   1.9555
 B4R  C35  C  CR16  0  -0.243   2.5523  -3.9476   1.5815
 B4R  C34  C  CR16  0  -0.291   1.5691  -2.9694   1.6065
 B4R  N20  N  NH1   0  -0.663   2.0547   0.5592   0.1689
 B4R  C21  C  C     0   0.768   2.9368  -0.1706  -0.5472
 B4R  O22  O  O     0  -0.506   2.6724  -1.1676  -1.1839
 B4R  O23  O  O2    0  -0.492   4.1526   0.3835  -0.4815
 B4R  C24  C  CH1   0   0.053   5.2398  -0.2744  -1.1316
 B4R  C25  C  CH2   0  -0.491   5.3696   0.1462  -2.5851
 B4R  C44  C  CH2   0  -0.204   6.6792  -0.3954  -3.1344
 B4R  O26  O  O2    0  -0.489   7.7790   0.0899  -2.3937
 B4R  C27  C  CH1   0   0.302   7.7773  -0.3513  -1.0564
 B4R  C31  C  CH1   0  -0.358   6.4908   0.0444  -0.3293
 B4R  C30  C  CH2   0  -0.498   6.7779   1.5115  -0.0184
 B4R  O28  O  O2    0  -0.502   8.7943   0.3152  -0.3975
 B4R  C29  C  CH2   0  -0.164   8.2806   1.4842   0.2531
 B4R  H1   H  HCR6  0   0.279  -3.2920  -1.1296  -1.5070
 B4R  H2   H  HCR6  0   0.266  -4.9963  -2.8600  -1.3865
 B4R  H3   H  HCR6  0   0.280  -6.2616   1.8461  -0.5933
 B4R  H4   H  HCR6  0   0.265  -7.9614   0.1066  -0.4883
 B4R  H5   H  HOH1  0   0.486  -8.0302  -4.5808  -1.1216
 B4R  H6   H  HOH1  0   0.486  -9.6362  -2.9606  -0.4573
 B4R  H7   H  HCH2  0   0.247  -2.3954   2.5854   2.2796
 B4R  H8   H  HCH2  0   0.264  -3.2052   3.6215   1.1400
 B4R  H9   H  HCH1  0   0.229  -5.2988   2.3534   1.4065
 B4R  H10  H  HCH3  0   0.236  -5.5054   0.5675   3.1107
 B4R  H11  H  HCH3  0   0.232  -4.3995   0.0690   1.8425
 B4R  H12  H  HCH3  0   0.217  -3.7680   0.6132   3.4017
 B4R  H13  H  HCH3  0   0.230  -4.7948   4.2428   2.9274
 B4R  H14  H  HCH3  0   0.234  -5.7570   3.0128   3.7423
 B4R  H15  H  HCH3  0   0.219  -4.0290   3.1353   4.0673
 B4R  H16  H  HCH2  0   0.272  -1.7945   0.4243   1.7924
 B4R  H17  H  HCH2  0   0.270  -1.8792  -0.2174   0.1850
 B4R  H18  H  HCH1  0   0.261  -0.2410   1.5460  -0.5825
 B4R  H19  H  HOH1  0   0.447   0.0292   2.0608   2.1727
 B4R  H20  H  HCH1  0   0.273   0.4768  -0.7127  -0.1739
 B4R  H21  H  HCH2  0   0.244   1.0234   0.1647   2.7065
 B4R  H22  H  HCH2  0   0.268  -0.1629  -1.0196   2.1916
 B4R  H23  H  HCR6  0   0.245   3.4174  -0.3722   2.7276
 B4R  H24  H  HCR6  0   0.248   5.1676  -2.0944   2.6649
 B4R  H25  H  HCR6  0   0.252   4.6240  -4.3972   1.9301
 B4R  H26  H  HCR6  0   0.252   2.3026  -4.9526   1.2662
 B4R  H27  H  HCR6  0   0.243   0.5589  -3.2180   1.3012
 B4R  H28  H  HNH1  0   0.389   2.4198   1.3306   0.7077
 B4R  H29  H  HCH1  0   0.249   5.0810  -1.3566  -1.0944
 B4R  H30  H  HCH2  0   0.254   4.5373  -0.2489  -3.1706
 B4R  H31  H  HCH2  0   0.240   5.3504   1.2350  -2.6796
 B4R  H32  H  HCH2  0   0.209   6.6613  -1.4951  -3.1311
 B4R  H33  H  HCH2  0   0.252   6.8261  -0.0796  -4.1672
 B4R  H34  H  HCH1  0   0.227   7.9742  -1.4324  -1.0224
 B4R  H35  H  HCH1  0   0.264   6.4550  -0.5210   0.6079
 B4R  H36  H  HCH2  0   0.246   6.5409   2.1600  -0.8635
 B4R  H37  H  HCH2  0   0.262   6.2187   1.8728   0.8427
 B4R  H38  H  HCH2  0   0.230   8.7934   2.3718  -0.1235
 B4R  H39  H  HCH2  0   0.221   8.4902   1.4008   1.3223

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
 B4R  C36  C35  aromatic  1.389  0.020  1.389
 B4R  C36  C37  aromatic  1.388  0.020  1.388
 B4R  C35  C34  aromatic  1.387  0.020  1.387
 B4R  C37  C38  aromatic  1.389  0.020  1.389
 B4R  C34  C33  aromatic  1.392  0.020  1.392
 B4R  O4   B1   single    1.358  0.020  1.358
 B4R  C39  C6   aromatic  1.386  0.020  1.386
 B4R  C39  C2   aromatic  1.396  0.020  1.396
 B4R  B1   C2   single    1.575  0.020  1.575
 B4R  B1   O3   single    1.358  0.020  1.358
 B4R  C38  C33  aromatic  1.392  0.020  1.392
 B4R  C33  C32  single    1.502  0.020  1.502
 B4R  C6   C5   aromatic  1.390  0.020  1.390
 B4R  C2   C3   aromatic  1.396  0.020  1.396
 B4R  O10  S8   double    1.456  0.020  1.456
 B4R  C5   C4   aromatic  1.388  0.020  1.388
 B4R  C5   S8   single    1.777  0.020  1.777
 B4R  C3   C4   aromatic  1.386  0.020  1.386
 B4R  C32  C19  single    1.542  0.020  1.542
 B4R  S8   O9   double    1.454  0.020  1.454
 B4R  S8   N11  single    1.636  0.020  1.636
 B4R  C30  C29  single    1.527  0.020  1.527
 B4R  C30  C31  single    1.527  0.020  1.527
 B4R  C19  N20  single    1.444  0.020  1.444
 B4R  C19  C17  single    1.534  0.020  1.534
 B4R  C29  O28  single    1.433  0.020  1.433
 B4R  N11  C16  single    1.457  0.020  1.457
 B4R  N11  C12  single    1.463  0.020  1.463
 B4R  C16  C17  single    1.526  0.020  1.526
 B4R  O22  C21  double    1.212  0.020  1.212
 B4R  N20  C21  single    1.350  0.020  1.350
 B4R  C21  O23  single    1.338  0.020  1.338
 B4R  C31  C24  single    1.520  0.020  1.520
 B4R  C31  C27  single    1.530  0.020  1.530
 B4R  C17  O18  single    1.410  0.020  1.410
 B4R  O23  C24  single    1.427  0.020  1.427
 B4R  O28  C27  single    1.383  0.020  1.383
 B4R  C24  C25  single    1.519  0.020  1.519
 B4R  C12  C13  single    1.528  0.020  1.528
 B4R  C27  O26  single    1.408  0.020  1.408
 B4R  C14  C13  single    1.526  0.020  1.526
 B4R  C13  C15  single    1.523  0.020  1.523
 B4R  C25  C44  single    1.520  0.020  1.520
 B4R  O26  C44  single    1.412  0.020  1.412
 B4R  C6   H1   single    0.930  0.020  1.080
 B4R  C39  H2   single    0.930  0.020  1.080
 B4R  C4   H3   single    0.930  0.020  1.080
 B4R  C3   H4   single    0.930  0.020  1.080
 B4R  O3   H5   single    0.850  0.020  0.980
 B4R  O4   H6   single    0.850  0.020  0.980
 B4R  C12  H7   single    0.970  0.020  1.090
 B4R  C12  H8   single    0.970  0.020  1.090
 B4R  C13  H9   single    0.970  0.020  1.090
 B4R  C15  H10  single    0.970  0.020  1.090
 B4R  C15  H11  single    0.970  0.020  1.090
 B4R  C15  H12  single    0.970  0.020  1.090
 B4R  C14  H13  single    0.970  0.020  1.090
 B4R  C14  H14  single    0.970  0.020  1.090
 B4R  C14  H15  single    0.970  0.020  1.090
 B4R  C16  H16  single    0.970  0.020  1.090
 B4R  C16  H17  single    0.970  0.020  1.090
 B4R  C17  H18  single    0.970  0.020  1.090
 B4R  O18  H19  single    0.850  0.020  0.980
 B4R  C19  H20  single    0.970  0.020  1.090
 B4R  C32  H21  single    0.970  0.020  1.090
 B4R  C32  H22  single    0.970  0.020  1.090
 B4R  C38  H23  single    0.930  0.020  1.080
 B4R  C37  H24  single    0.930  0.020  1.080
 B4R  C36  H25  single    0.930  0.020  1.080
 B4R  C35  H26  single    0.930  0.020  1.080
 B4R  C34  H27  single    0.930  0.020  1.080
 B4R  N20  H28  single    0.890  0.020  1.040
 B4R  C24  H29  single    0.970  0.020  1.090
 B4R  C25  H30  single    0.970  0.020  1.090
 B4R  C25  H31  single    0.970  0.020  1.090
 B4R  C44  H32  single    0.970  0.020  1.090
 B4R  C44  H33  single    0.970  0.020  1.090
 B4R  C27  H34  single    0.970  0.020  1.090
 B4R  C31  H35  single    0.970  0.020  1.090
 B4R  C30  H36  single    0.970  0.020  1.090
 B4R  C30  H37  single    0.970  0.020  1.090
 B4R  C29  H38  single    0.970  0.020  1.090
 B4R  C29  H39  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
 B4R  N11  S8   C5   107.00  3.000
 B4R  N11  S8   O9   107.54  3.000
 B4R  C5   S8   O9   107.65  3.000
 B4R  N11  S8   O10  107.70  3.000
 B4R  O9   S8   O10  119.93  3.000
 B4R  C5   S8   O10  106.39  3.000
 B4R  C4   C5   C6   120.75  3.000
 B4R  C4   C5   S8   119.85  3.000
 B4R  C6   C5   S8   119.40  3.000
 B4R  H1   C6   C39  119.54  3.000
 B4R  H1   C6   C5   121.30  3.000
 B4R  C39  C6   C5   119.15  3.000
 B4R  H2   C39  C2   120.21  3.000
 B4R  H2   C39  C6   118.26  3.000
 B4R  C2   C39  C6   121.53  3.000
 B4R  H3   C4   C3   119.72  3.000
 B4R  H3   C4   C5   121.12  3.000
 B4R  C3   C4   C5   119.16  3.000
 B4R  H4   C3   C2   120.17  3.000
 B4R  H4   C3   C4   118.26  3.000
 B4R  C2   C3   C4   121.57  3.000
 B4R  B1   C2   C3   121.06  3.000
 B4R  C3   C2   C39  117.83  3.000
 B4R  B1   C2   C39  121.11  3.000
 B4R  O4   B1   O3   125.35  3.000
 B4R  O3   B1   C2   117.35  3.000
 B4R  O4   B1   C2   117.30  3.000
 B4R  H5   O3   B1   116.21  3.000
 B4R  H6   O4   B1   116.19  3.000
 B4R  C16  N11  C12  119.96  3.000
 B4R  C12  N11  S8   120.79  3.000
 B4R  C16  N11  S8   118.94  3.000
 B4R  H8   C12  H7   105.84  3.000
 B4R  H8   C12  C13  109.96  3.000
 B4R  H7   C12  C13  108.92  3.000
 B4R  H8   C12  N11  109.49  3.000
 B4R  H7   C12  N11  105.94  3.000
 B4R  C13  C12  N11  116.14  3.000
 B4R  H9   C13  C14  107.45  3.000
 B4R  H9   C13  C15  108.32  3.000
 B4R  C14  C13  C15  111.21  3.000
 B4R  H9   C13  C12  108.66  3.000
 B4R  C15  C13  C12  112.60  3.000
 B4R  C14  C13  C12  108.44  3.000
 B4R  H12  C15  H11  108.06  3.000
 B4R  H12  C15  H10  107.59  3.000
 B4R  H11  C15  H10  107.04  3.000
 B4R  H12  C15  C13  111.19  3.000
 B4R  H11  C15  C13  112.26  3.000
 B4R  H10  C15  C13  110.49  3.000
 B4R  H15  C14  H14  107.70  3.000
 B4R  H15  C14  H13  107.77  3.000
 B4R  H14  C14  H13  107.67  3.000
 B4R  H15  C14  C13  111.07  3.000
 B4R  H14  C14  C13  110.93  3.000
 B4R  H13  C14  C13  111.52  3.000
 B4R  H17  C16  H16  104.98  3.000
 B4R  H17  C16  C17  109.59  3.000
 B4R  H16  C16  C17  111.03  3.000
 B4R  H17  C16  N11  110.87  3.000
 B4R  H16  C16  N11  107.34  3.000
 B4R  C17  C16  N11  112.74  3.000
 B4R  H18  C17  C19  106.84  3.000
 B4R  H18  C17  O18  105.44  3.000
 B4R  C19  C17  O18  112.14  3.000
 B4R  H18  C17  C16  108.01  3.000
 B4R  O18  C17  C16  112.12  3.000
 B4R  C19  C17  C16  111.85  3.000
 B4R  H19  O18  C17  109.50  3.000
 B4R  H20  C19  N20  107.50  3.000
 B4R  H20  C19  C32  108.43  3.000
 B4R  N20  C19  C32  110.77  3.000
 B4R  H20  C19  C17  107.59  3.000
 B4R  N20  C19  C17  108.88  3.000
 B4R  C32  C19  C17  113.46  3.000
 B4R  H22  C32  H21  106.59  3.000
 B4R  H22  C32  C33  109.85  3.000
 B4R  H21  C32  C33  109.59  3.000
 B4R  H22  C32  C19  109.35  3.000
 B4R  H21  C32  C19  109.95  3.000
 B4R  C33  C32  C19  111.39  3.000
 B4R  C34  C33  C38  118.52  3.000
 B4R  C38  C33  C32  120.93  3.000
 B4R  C34  C33  C32  120.46  3.000
 B4R  H23  C38  C37  119.38  3.000
 B4R  H23  C38  C33  119.79  3.000
 B4R  C37  C38  C33  120.83  3.000
 B4R  H24  C37  C36  120.20  3.000
 B4R  H24  C37  C38  119.67  3.000
 B4R  C36  C37  C38  120.13  3.000
 B4R  H25  C36  C35  120.24  3.000
 B4R  H25  C36  C37  120.24  3.000
 B4R  C35  C36  C37  119.52  3.000
 B4R  H26  C35  C34  119.76  3.000
 B4R  H26  C35  C36  120.12  3.000
 B4R  C34  C35  C36  120.11  3.000
 B4R  H27  C34  C35  119.58  3.000
 B4R  H27  C34  C33  119.53  3.000
 B4R  C35  C34  C33  120.88  3.000
 B4R  H28  N20  C21  117.38  3.000
 B4R  H28  N20  C19  116.83  3.000
 B4R  C21  N20  C19  122.54  3.000
 B4R  O23  C21  O22  124.39  3.000
 B4R  O23  C21  N20  110.10  3.000
 B4R  O22  C21  N20  125.49  3.000
 B4R  C24  O23  C21  118.61  3.000
 B4R  H29  C24  C31  107.99  3.000
 B4R  H29  C24  C25  108.59  3.000
 B4R  C31  C24  C25  112.13  3.000
 B4R  H29  C24  O23  109.26  3.000
 B4R  C25  C24  O23  111.92  3.000
 B4R  C31  C24  O23  106.84  3.000
 B4R  H31  C25  H30  107.51  3.000
 B4R  H31  C25  C44  109.81  3.000
 B4R  H30  C25  C44  109.52  3.000
 B4R  H31  C25  C24  110.92  3.000
 B4R  H30  C25  C24  110.36  3.000
 B4R  C44  C25  C24  108.71  3.000
 B4R  H33  C44  H32  107.15  3.000
 B4R  H33  C44  O26  107.01  3.000
 B4R  H32  C44  O26  110.78  3.000
 B4R  H33  C44  C25  110.81  3.000
 B4R  H32  C44  C25  109.95  3.000
 B4R  O26  C44  C25  111.04  3.000
 B4R  C27  O26  C44  112.93  3.000
 B4R  H34  C27  O28  109.12  3.000
 B4R  H34  C27  C31  112.97  3.000
 B4R  O28  C27  C31  105.50  3.000
 B4R  H34  C27  O26  109.71  3.000
 B4R  O28  C27  O26  107.49  3.000
 B4R  C31  C27  O26  111.79  3.000
 B4R  H35  C31  C30  109.15  3.000
 B4R  H35  C31  C27  107.49  3.000
 B4R  C30  C31  C27  100.79  3.000
 B4R  H35  C31  C24  108.45  3.000
 B4R  C27  C31  C24  112.77  3.000
 B4R  C30  C31  C24  117.63  3.000
 B4R  H37  C30  H36  107.69  3.000
 B4R  H37  C30  C29  111.76  3.000
 B4R  H36  C30  C29  111.22  3.000
 B4R  H37  C30  C31  112.55  3.000
 B4R  H36  C30  C31  111.87  3.000
 B4R  C29  C30  C31  101.78  3.000
 B4R  C29  O28  C27  110.23  3.000
 B4R  H39  C29  H38  108.02  3.000
 B4R  H39  C29  O28  108.25  3.000
 B4R  H38  C29  O28  109.76  3.000
 B4R  H39  C29  C30  111.35  3.000
 B4R  H38  C29  C30  112.72  3.000
 B4R  O28  C29  C30  106.65  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
 B4R  CONST_01  C2   C39  C6   C5     0.00   0.0  0
 B4R  CONST_02  C2   C3   C4   C5     0.00   0.0  0
 B4R  CONST_03  C3   C2   C39  C6     0.00   0.0  0
 B4R  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 B4R  CONST_05  C4   C5   C6   C39    0.00   0.0  0
 B4R  CONST_06  C4   C3   C2   C39    0.00   0.0  0
 B4R  CONST_07  C36  C35  C34  C33    0.00   0.0  0
 B4R  CONST_08  C36  C37  C38  C33    0.00   0.0  0
 B4R  CONST_09  C35  C36  C37  C38    0.00   0.0  0
 B4R  CONST_10  C35  C34  C33  C38    0.00   0.0  0
 B4R  CONST_11  C34  C35  C36  C37    0.00   0.0  0
 B4R  CONST_12  C34  C33  C38  C37    0.00   0.0  0
 B4R  CONST_13  C39  C6   C5   S8   180.00   0.0  0
 B4R  CONST_14  C3   C4   C5   S8   180.00   0.0  0
 B4R  CONST_15  B1   C2   C39  C6   180.00   0.0  0
 B4R  CONST_16  B1   C2   C3   C4   180.00   0.0  0
 B4R  CONST_17  C35  C34  C33  C32  180.00   0.0  0
 B4R  CONST_18  C37  C38  C33  C32  180.00   0.0  0
 B4R  CONST_19  H2   C39  C6   C5   180.00   0.0  0
 B4R  CONST_20  H4   C3   C4   C5   180.00   0.0  0
 B4R  CONST_21  H3   C4   C5   C6   180.00   0.0  0
 B4R  CONST_22  H1   C6   C5   C4   180.00   0.0  0
 B4R  CONST_23  H26  C35  C34  C33  180.00   0.0  0
 B4R  CONST_24  H24  C37  C38  C33  180.00   0.0  0
 B4R  CONST_25  H25  C36  C37  C38  180.00   0.0  0
 B4R  CONST_26  H27  C34  C33  C38  180.00   0.0  0
 B4R  CONST_27  H23  C38  C37  C36  180.00   0.0  0
 B4R  Var_01    O26  C44  C25  C24  -58.99  30.0  1
 B4R  Var_02    C30  C29  O28  C27    1.33  30.0  1
 B4R  Var_03    O28  C29  C30  C31   22.38  30.0  1
 B4R  Var_04    C6   C5   S8   O10   31.95  30.0  2
 B4R  Var_05    O4   B1   C2   C39  175.78  30.0  2
 B4R  Var_06    C34  C33  C32  C19  -85.54  30.0  2
 B4R  Var_07    C16  N11  S8   C5    80.53  30.0  3
 B4R  Var_08    C17  C16  N11  S8    92.49  30.0  3
 B4R  Var_09    C13  C12  N11  S8    73.37  30.0  3
 B4R  Var_10    C14  C13  C12  N11  176.50  30.0  3
 B4R  Var_11    O22  C21  N20  C19   16.74  30.0  2
 B4R  Var_12    H13  C14  C13  C12   57.42  30.0  3
 B4R  Var_13    H10  C15  C13  C12  179.31  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
 B4R  chir_01  C17  C19  C16  O18  negativ
 B4R  chir_02  C19  N20  C32  C17  negativ
 B4R  chir_03  C24  O23  C25  C31  negativ
 B4R  chir_04  C27  O26  O28  C31  negativ
 B4R  chir_05  C31  C30  C24  C27  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
 B4R  plan-1  S8   0.020
 B4R  plan-1  C5   0.020
 B4R  plan-1  C6   0.020
 B4R  plan-1  C39  0.020
 B4R  plan-1  C4   0.020
 B4R  plan-1  C3   0.020
 B4R  plan-1  C2   0.020
 B4R  plan-1  B1   0.020
 B4R  plan-1  H1   0.020
 B4R  plan-1  H2   0.020
 B4R  plan-1  H3   0.020
 B4R  plan-1  H4   0.020
 B4R  plan-2  C32  0.020
 B4R  plan-2  C33  0.020
 B4R  plan-2  C38  0.020
 B4R  plan-2  C37  0.020
 B4R  plan-2  C36  0.020
 B4R  plan-2  C35  0.020
 B4R  plan-2  C34  0.020
 B4R  plan-2  H23  0.020
 B4R  plan-2  H24  0.020
 B4R  plan-2  H25  0.020
 B4R  plan-2  H26  0.020
 B4R  plan-2  H27  0.020
 B4R  plan-3  N20  0.020
 B4R  plan-3  C21  0.020
 B4R  plan-3  O22  0.020
 B4R  plan-3  O23  0.020

