# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 00:32:35 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N\C(=C/c2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
#
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
 48Q  48Q  ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide  ligand  99  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_48Q
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
 48Q  OAW  O  O     0  -0.489    0.1463   1.2806  -2.0481
 48Q  CAV  C  C     0   0.546    0.6289   0.3594  -1.3995
 48Q  CAU  C  CR6   0   0.018    1.8785   0.5464  -0.6049
 48Q  CAH  C  CR16  0  -0.398    2.1660   1.8265  -0.1415
 48Q  CAT  C  CR16  0  -0.353    2.7441  -0.5061  -0.3448
 48Q  CAJ  C  CR6   0  -0.030    3.8780  -0.2747   0.4266
 48Q  CAK  C  C     0   0.511    4.8292  -1.3936   0.7313
 48Q  NAM  N  NT    0  -0.444    4.3334  -2.4651   1.3815
 48Q  CAN  C  CH2   0  -0.303    5.2106  -3.5990   1.6330
 48Q  CAO  C  CH2   0  -0.430    6.0208  -3.4657   2.9179
 48Q  CAP  C  CH3   0  -0.667    6.8962  -4.6883   3.1523
 48Q  CAQ  C  CH2   0  -0.308    3.0355  -2.4952   2.0427
 48Q  CAR  C  CH2   0  -0.440    2.0217  -3.4296   1.3884
 48Q  CAS  C  CH3   0  -0.672    0.6184  -3.1951   1.9266
 48Q  OAL  O  O     0  -0.491    5.9970  -1.3095   0.3728
 48Q  CAI  C  CR16  0  -0.362    4.1619   0.9943   0.8948
 48Q  CAG  C  CR6   0   0.422    3.3078   2.0784   0.6268
 48Q  NAF  N  NT    0  -0.516    3.5860   3.3309   1.1512
 48Q  CAE  C  CH2   0  -0.311    2.5681   4.3616   1.0361
 48Q  CAD  C  CH2   0  -0.435    2.8175   5.4927   2.0234
 48Q  CAC  C  CH2   0  -0.443    4.2151   6.0715   1.8666
 48Q  CAB  C  CH2   0  -0.440    5.2439   4.9566   1.9808
 48Q  CAA  C  CH2   0  -0.303    4.9458   3.8420   0.9919
 48Q  NAX  N  NH1   0  -0.727    0.0802  -0.8711  -1.3170
 48Q  CAY  C  C     0   0.320   -1.0098  -1.4136  -2.0340
 48Q  CAZ  C  C1    0  -0.361   -0.9633  -2.7028  -2.3895
 48Q  CBA  C  CR6   0   0.050    0.1842  -3.6066  -2.2072
 48Q  CBF  C  CR16  0  -0.285   -0.0122  -4.8632  -1.6311
 48Q  CBE  C  CR16  0  -0.233    1.0527  -5.7312  -1.4415
 48Q  CBD  C  CR16  0  -0.257    2.3325  -5.3635  -1.8354
 48Q  CBC  C  CR16  0  -0.234    2.5384  -4.1248  -2.4282
 48Q  CBB  C  CR16  0  -0.324    1.4737  -3.2545  -2.6161
 48Q  CBG  C  CH1   0  -0.060   -2.2658  -0.5946  -2.2406
 48Q  OBH  O  OH1   0  -0.683   -2.1237   0.4175  -3.2079
 48Q  CBI  C  CH2   0  -0.270   -2.8109  -0.0759  -0.9089
 48Q  NBJ  N  NH1   0  -0.615   -4.1218   0.4989  -1.1215
 48Q  CBK  C  CT    0   0.059   -4.7985   1.0769   0.0384
 48Q  CBL  C  CH3   0  -0.657   -4.8762   0.0382   1.1639
 48Q  CBM  C  CH3   0  -0.663   -4.0713   2.3302   0.5497
 48Q  CBN  C  CR6   0   0.144   -6.2338   1.4146  -0.3712
 48Q  CBP  C  CR16  0  -0.413   -7.0102   2.2489   0.4246
 48Q  CBQ  C  CR6   0   0.402   -8.3366   2.5350   0.1017
 48Q  CBR  C  CR16  0  -0.402   -8.9073   1.9804  -1.0408
 48Q  CBS  C  CR16  0  -0.223   -8.1319   1.1435  -1.8328
 48Q  CBO  C  CR16  0  -0.339   -6.8154   0.8559  -1.5108
 48Q  OBT  O  O2    0  -0.475   -8.9866   3.3559   0.9531
 48Q  CBU  C  CH3   0  -0.435  -10.3344   3.6782   0.6794
 48Q  H1   H  HCR6  0   0.281    1.4834   2.6253  -0.3917
 48Q  H2   H  HCR6  0   0.256    2.5828  -1.4954  -0.7558
 48Q  H3   H  HCH2  0   0.246    4.5891  -4.4956   1.6819
 48Q  H4   H  HCH2  0   0.249    5.8778  -3.7294   0.7809
 48Q  H5   H  HCH2  0   0.229    6.6409  -2.5684   2.8649
 48Q  H6   H  HCH2  0   0.224    5.3440  -3.3318   3.7666
 48Q  H7   H  HCH3  0   0.222    7.6201  -4.8190   2.3458
 48Q  H8   H  HCH3  0   0.234    7.4542  -4.6005   4.0843
 48Q  H9   H  HCH3  0   0.221    6.2988  -5.6000   3.2104
 48Q  H10  H  HCH2  0   0.260    3.1911  -2.8010   3.0814
 48Q  H11  H  HCH2  0   0.261    2.6333  -1.4845   2.0914
 48Q  H12  H  HCH2  0   0.223    2.0302  -3.2966   0.3041
 48Q  H13  H  HCH2  0   0.238    2.3081  -4.4703   1.5553
 48Q  H14  H  HCH3  0   0.240   -0.0932  -3.8864   1.4754
 48Q  H15  H  HCH3  0   0.233    0.5731  -3.3333   3.0081
 48Q  H16  H  HCH3  0   0.211    0.2734  -2.1794   1.7153
 48Q  H17  H  HCR6  0   0.275    5.0374   1.1375   1.5147
 48Q  H18  H  HCH2  0   0.213    2.5253   4.7687   0.0136
 48Q  H19  H  HCH2  0   0.253    1.5925   3.9233   1.2491
 48Q  H20  H  HCH2  0   0.238    2.0562   6.2599   1.8685
 48Q  H21  H  HCH2  0   0.222    2.6852   5.1137   3.0411
 48Q  H22  H  HCH2  0   0.215    4.3036   6.5526   0.8866
 48Q  H23  H  HCH2  0   0.237    4.3975   6.8448   2.6154
 48Q  H24  H  HCH2  0   0.237    6.2511   5.3322   1.7895
 48Q  H25  H  HCH2  0   0.222    5.2397   4.5478   2.9955
 48Q  H26  H  HCH2  0   0.256    5.6630   3.0361   1.1299
 48Q  H27  H  HCH2  0   0.217    5.0861   4.2162  -0.0337
 48Q  H28  H  HNH1  0   0.410    0.5696  -1.5390  -0.7399
 48Q  H29  H  H     0   0.275   -1.8680  -3.1414  -2.7948
 48Q  H30  H  HCR6  0   0.257   -1.0070  -5.1573  -1.3191
 48Q  H31  H  HCR6  0   0.260    0.8809  -6.6971  -0.9844
 48Q  H32  H  HCR6  0   0.259    3.1640  -6.0395  -1.6858
 48Q  H33  H  HCR6  0   0.262    3.5298  -3.8329  -2.7493
 48Q  H34  H  HCR6  0   0.271    1.6446  -2.3034  -3.1061
 48Q  H35  H  HCH1  0   0.245   -3.0127  -1.2850  -2.6411
 48Q  H36  H  HOH1  0   0.454   -1.3609   0.9554  -2.9310
 48Q  H37  H  HCH2  0   0.235   -2.8917  -0.9323  -0.2356
 48Q  H38  H  HCH2  0   0.200   -2.0937   0.6169  -0.4445
 48Q  H39  H  HNH1  0   0.341   -4.0478   1.2077  -1.8427
 48Q  H41  H  HCH3  0   0.232   -3.8933  -0.1839   1.5818
 48Q  H42  H  HCH3  0   0.241   -5.4954   0.4094   1.9802
 48Q  H43  H  HCH3  0   0.234   -5.3142  -0.8940   0.8034
 48Q  H44  H  HCH3  0   0.231   -4.0686   3.1168  -0.2071
 48Q  H45  H  HCH3  0   0.230   -4.5224   2.7345   1.4556
 48Q  H46  H  HCH3  0   0.235   -3.0344   2.0937   0.7919
 48Q  H47  H  HCR6  0   0.247   -6.6036   2.6977   1.3234
 48Q  H48  H  HCR6  0   0.275   -9.9313   2.1829  -1.3237
 48Q  H49  H  HCR6  0   0.252   -8.5722   0.7067  -2.7203
 48Q  H50  H  HCR6  0   0.246   -6.2355   0.1953  -2.1385
 48Q  H51  H  HCH3  0   0.226  -10.4452   4.1990  -0.2755
 48Q  H52  H  HCH3  0   0.226  -10.9738   2.7913   0.6711
 48Q  H53  H  HCH3  0   0.257  -10.6635   4.3395   1.4773

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
 48Q  OBH  CBG  single    1.407  0.020  1.407
 48Q  CBM  CBK  single    1.537  0.020  1.537
 48Q  CAZ  CBA  single    1.472  0.020  1.472
 48Q  CAZ  CAY  double    1.338  0.020  1.338
 48Q  CBF  CBA  aromatic  1.396  0.020  1.396
 48Q  CBF  CBE  aromatic  1.387  0.020  1.387
 48Q  CBG  CAY  single    1.514  0.020  1.514
 48Q  CBG  CBI  single    1.530  0.020  1.530
 48Q  CBA  CBB  aromatic  1.398  0.020  1.398
 48Q  CBE  CBD  aromatic  1.389  0.020  1.389
 48Q  CAY  NAX  single    1.413  0.020  1.413
 48Q  CBI  NBJ  single    1.447  0.020  1.447
 48Q  NBJ  CBK  single    1.462  0.020  1.462
 48Q  CBK  CBL  single    1.533  0.020  1.533
 48Q  CBK  CBN  single    1.530  0.020  1.530
 48Q  CBB  CBC  aromatic  1.388  0.020  1.388
 48Q  CBD  CBC  aromatic  1.389  0.020  1.389
 48Q  NAX  CAV  single    1.350  0.020  1.350
 48Q  OAW  CAV  double    1.226  0.020  1.226
 48Q  CBN  CBO  aromatic  1.396  0.020  1.396
 48Q  CBN  CBP  aromatic  1.390  0.020  1.390
 48Q  CBO  CBS  aromatic  1.386  0.020  1.386
 48Q  CAV  CAU  single    1.493  0.020  1.493
 48Q  CBP  CBQ  aromatic  1.395  0.020  1.395
 48Q  CBS  CBR  aromatic  1.389  0.020  1.389
 48Q  CAU  CAT  aromatic  1.387  0.020  1.387
 48Q  CAU  CAH  aromatic  1.391  0.020  1.391
 48Q  CAS  CAR  single    1.521  0.020  1.521
 48Q  CBQ  CBR  aromatic  1.392  0.020  1.392
 48Q  CBQ  OBT  single    1.349  0.020  1.349
 48Q  CAT  CAJ  aromatic  1.391  0.020  1.391
 48Q  CAH  CAG  aromatic  1.399  0.020  1.399
 48Q  OBT  CBU  single    1.413  0.020  1.413
 48Q  CAR  CAQ  single    1.526  0.020  1.526
 48Q  CAJ  CAK  single    1.500  0.020  1.500
 48Q  CAJ  CAI  aromatic  1.382  0.020  1.382
 48Q  CAQ  NAM  single    1.457  0.020  1.457
 48Q  CAG  CAI  aromatic  1.406  0.020  1.406
 48Q  CAG  NAF  single    1.386  0.020  1.386
 48Q  CAK  NAM  single    1.348  0.020  1.348
 48Q  CAK  OAL  double    1.225  0.020  1.225
 48Q  NAM  CAN  single    1.456  0.020  1.456
 48Q  CAA  NAF  single    1.461  0.020  1.461
 48Q  CAA  CAB  single    1.520  0.020  1.520
 48Q  NAF  CAE  single    1.453  0.020  1.453
 48Q  CAN  CAO  single    1.525  0.020  1.525
 48Q  CAE  CAD  single    1.522  0.020  1.522
 48Q  CAB  CAC  single    1.521  0.020  1.521
 48Q  CAO  CAP  single    1.522  0.020  1.522
 48Q  CAC  CAD  single    1.521  0.020  1.521
 48Q  CAH  H1   single    0.930  0.020  1.080
 48Q  CAT  H2   single    0.930  0.020  1.080
 48Q  CAN  H3   single    0.970  0.020  1.090
 48Q  CAN  H4   single    0.970  0.020  1.090
 48Q  CAO  H5   single    0.970  0.020  1.090
 48Q  CAO  H6   single    0.970  0.020  1.090
 48Q  CAP  H7   single    0.970  0.020  1.090
 48Q  CAP  H8   single    0.970  0.020  1.090
 48Q  CAP  H9   single    0.970  0.020  1.090
 48Q  CAQ  H10  single    0.970  0.020  1.090
 48Q  CAQ  H11  single    0.970  0.020  1.090
 48Q  CAR  H12  single    0.970  0.020  1.090
 48Q  CAR  H13  single    0.970  0.020  1.090
 48Q  CAS  H14  single    0.970  0.020  1.090
 48Q  CAS  H15  single    0.970  0.020  1.090
 48Q  CAS  H16  single    0.970  0.020  1.090
 48Q  CAI  H17  single    0.930  0.020  1.080
 48Q  CAE  H18  single    0.970  0.020  1.090
 48Q  CAE  H19  single    0.970  0.020  1.090
 48Q  CAD  H20  single    0.970  0.020  1.090
 48Q  CAD  H21  single    0.970  0.020  1.090
 48Q  CAC  H22  single    0.970  0.020  1.090
 48Q  CAC  H23  single    0.970  0.020  1.090
 48Q  CAB  H24  single    0.970  0.020  1.090
 48Q  CAB  H25  single    0.970  0.020  1.090
 48Q  CAA  H26  single    0.970  0.020  1.090
 48Q  CAA  H27  single    0.970  0.020  1.090
 48Q  NAX  H28  single    0.860  0.020  1.020
 48Q  CAZ  H29  single    0.930  0.020  1.080
 48Q  CBF  H30  single    0.930  0.020  1.080
 48Q  CBE  H31  single    0.930  0.020  1.080
 48Q  CBD  H32  single    0.930  0.020  1.080
 48Q  CBC  H33  single    0.930  0.020  1.080
 48Q  CBB  H34  single    0.930  0.020  1.080
 48Q  CBG  H35  single    0.970  0.020  1.090
 48Q  OBH  H36  single    0.850  0.020  0.980
 48Q  CBI  H37  single    0.970  0.020  1.090
 48Q  CBI  H38  single    0.970  0.020  1.090
 48Q  NBJ  H39  single    0.890  0.020  1.040
 48Q  CBL  H41  single    0.970  0.020  1.090
 48Q  CBL  H42  single    0.970  0.020  1.090
 48Q  CBL  H43  single    0.970  0.020  1.090
 48Q  CBM  H44  single    0.970  0.020  1.090
 48Q  CBM  H45  single    0.970  0.020  1.090
 48Q  CBM  H46  single    0.970  0.020  1.090
 48Q  CBP  H47  single    0.930  0.020  1.080
 48Q  CBR  H48  single    0.930  0.020  1.080
 48Q  CBS  H49  single    0.930  0.020  1.080
 48Q  CBO  H50  single    0.930  0.020  1.080
 48Q  CBU  H51  single    0.970  0.020  1.090
 48Q  CBU  H52  single    0.970  0.020  1.090
 48Q  CBU  H53  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
 48Q  NAX  CAV  CAU  114.96  3.000
 48Q  CAU  CAV  OAW  121.15  3.000
 48Q  NAX  CAV  OAW  123.88  3.000
 48Q  CAT  CAU  CAH  120.44  3.000
 48Q  CAH  CAU  CAV  117.75  3.000
 48Q  CAT  CAU  CAV  121.81  3.000
 48Q  H1   CAH  CAG  120.65  3.000
 48Q  H1   CAH  CAU  118.20  3.000
 48Q  CAG  CAH  CAU  121.14  3.000
 48Q  H2   CAT  CAJ  118.93  3.000
 48Q  H2   CAT  CAU  121.92  3.000
 48Q  CAJ  CAT  CAU  119.11  3.000
 48Q  CAI  CAJ  CAK  119.07  3.000
 48Q  CAI  CAJ  CAT  120.54  3.000
 48Q  CAK  CAJ  CAT  120.37  3.000
 48Q  OAL  CAK  NAM  123.13  3.000
 48Q  OAL  CAK  CAJ  119.61  3.000
 48Q  NAM  CAK  CAJ  117.25  3.000
 48Q  CAQ  NAM  CAN  116.25  3.000
 48Q  CAN  NAM  CAK  118.75  3.000
 48Q  CAQ  NAM  CAK  124.27  3.000
 48Q  H4   CAN  H3   106.56  3.000
 48Q  H4   CAN  CAO  110.12  3.000
 48Q  H3   CAN  CAO  109.66  3.000
 48Q  H4   CAN  NAM  109.09  3.000
 48Q  H3   CAN  NAM  107.72  3.000
 48Q  CAO  CAN  NAM  113.43  3.000
 48Q  H6   CAO  H5   106.77  3.000
 48Q  H6   CAO  CAP  109.56  3.000
 48Q  H5   CAO  CAP  109.93  3.000
 48Q  H6   CAO  CAN  109.62  3.000
 48Q  H5   CAO  CAN  109.43  3.000
 48Q  CAP  CAO  CAN  111.42  3.000
 48Q  H9   CAP  H8   107.57  3.000
 48Q  H9   CAP  H7   107.60  3.000
 48Q  H8   CAP  H7   107.57  3.000
 48Q  H9   CAP  CAO  111.37  3.000
 48Q  H8   CAP  CAO  111.19  3.000
 48Q  H7   CAP  CAO  111.34  3.000
 48Q  H11  CAQ  H10  105.64  3.000
 48Q  H11  CAQ  CAR  110.00  3.000
 48Q  H10  CAQ  CAR  109.29  3.000
 48Q  H11  CAQ  NAM  109.28  3.000
 48Q  H10  CAQ  NAM  108.06  3.000
 48Q  CAR  CAQ  NAM  114.20  3.000
 48Q  H13  CAR  H12  105.41  3.000
 48Q  H13  CAR  CAS  109.55  3.000
 48Q  H12  CAR  CAS  109.85  3.000
 48Q  H13  CAR  CAQ  110.10  3.000
 48Q  H12  CAR  CAQ  110.23  3.000
 48Q  CAS  CAR  CAQ  111.51  3.000
 48Q  H16  CAS  H15  107.22  3.000
 48Q  H16  CAS  H14  107.66  3.000
 48Q  H15  CAS  H14  107.63  3.000
 48Q  H16  CAS  CAR  111.47  3.000
 48Q  H15  CAS  CAR  111.67  3.000
 48Q  H14  CAS  CAR  110.98  3.000
 48Q  H17  CAI  CAG  119.91  3.000
 48Q  H17  CAI  CAJ  118.80  3.000
 48Q  CAG  CAI  CAJ  121.24  3.000
 48Q  NAF  CAG  CAI  120.18  3.000
 48Q  NAF  CAG  CAH  122.30  3.000
 48Q  CAI  CAG  CAH  117.49  3.000
 48Q  CAA  NAF  CAE  113.27  3.000
 48Q  CAE  NAF  CAG  118.06  3.000
 48Q  CAA  NAF  CAG  117.49  3.000
 48Q  H19  CAE  H18  107.16  3.000
 48Q  H19  CAE  CAD  108.58  3.000
 48Q  H18  CAE  CAD  109.51  3.000
 48Q  H19  CAE  NAF  109.03  3.000
 48Q  H18  CAE  NAF  111.28  3.000
 48Q  CAD  CAE  NAF  111.16  3.000
 48Q  H21  CAD  H20  106.92  3.000
 48Q  H21  CAD  CAC  109.81  3.000
 48Q  H20  CAD  CAC  111.02  3.000
 48Q  H21  CAD  CAE  109.04  3.000
 48Q  H20  CAD  CAE  108.42  3.000
 48Q  CAC  CAD  CAE  111.50  3.000
 48Q  H23  CAC  H22  106.80  3.000
 48Q  H23  CAC  CAB  110.77  3.000
 48Q  H22  CAC  CAB  109.53  3.000
 48Q  H23  CAC  CAD  110.64  3.000
 48Q  H22  CAC  CAD  109.49  3.000
 48Q  CAB  CAC  CAD  109.56  3.000
 48Q  H25  CAB  H24  107.14  3.000
 48Q  H25  CAB  CAA  109.20  3.000
 48Q  H24  CAB  CAA  108.62  3.000
 48Q  H25  CAB  CAC  109.93  3.000
 48Q  H24  CAB  CAC  111.01  3.000
 48Q  CAA  CAB  CAC  110.86  3.000
 48Q  H27  CAA  H26  106.62  3.000
 48Q  H27  CAA  CAB  109.39  3.000
 48Q  H26  CAA  CAB  109.37  3.000
 48Q  H27  CAA  NAF  109.82  3.000
 48Q  H26  CAA  NAF  109.91  3.000
 48Q  CAB  CAA  NAF  111.60  3.000
 48Q  H28  NAX  CAY  114.21  3.000
 48Q  H28  NAX  CAV  116.18  3.000
 48Q  CAY  NAX  CAV  129.24  3.000
 48Q  CBG  CAY  CAZ  120.92  3.000
 48Q  CBG  CAY  NAX  120.11  3.000
 48Q  CAZ  CAY  NAX  118.55  3.000
 48Q  H29  CAZ  CBA  116.64  3.000
 48Q  H29  CAZ  CAY  117.40  3.000
 48Q  CBA  CAZ  CAY  125.85  3.000
 48Q  CBB  CBA  CBF  118.50  3.000
 48Q  CBB  CBA  CAZ  121.88  3.000
 48Q  CBF  CBA  CAZ  119.60  3.000
 48Q  H30  CBF  CBE  119.72  3.000
 48Q  H30  CBF  CBA  119.50  3.000
 48Q  CBE  CBF  CBA  120.78  3.000
 48Q  H31  CBE  CBD  120.16  3.000
 48Q  H31  CBE  CBF  119.63  3.000
 48Q  CBD  CBE  CBF  120.21  3.000
 48Q  H32  CBD  CBC  120.16  3.000
 48Q  H32  CBD  CBE  120.24  3.000
 48Q  CBC  CBD  CBE  119.60  3.000
 48Q  H33  CBC  CBB  119.57  3.000
 48Q  H33  CBC  CBD  120.20  3.000
 48Q  CBB  CBC  CBD  120.23  3.000
 48Q  H34  CBB  CBC  119.38  3.000
 48Q  H34  CBB  CBA  119.93  3.000
 48Q  CBC  CBB  CBA  120.67  3.000
 48Q  H35  CBG  CBI  106.84  3.000
 48Q  H35  CBG  OBH  105.75  3.000
 48Q  CBI  CBG  OBH  112.99  3.000
 48Q  H35  CBG  CAY  105.98  3.000
 48Q  CBI  CBG  CAY  111.12  3.000
 48Q  OBH  CBG  CAY  113.53  3.000
 48Q  H36  OBH  CBG  106.32  3.000
 48Q  H38  CBI  H37  106.37  3.000
 48Q  H38  CBI  NBJ  113.74  3.000
 48Q  H37  CBI  NBJ  109.57  3.000
 48Q  H38  CBI  CBG  110.41  3.000
 48Q  H37  CBI  CBG  107.29  3.000
 48Q  NBJ  CBI  CBG  109.24  3.000
 48Q  H39  NBJ  CBK  108.76  3.000
 48Q  H39  NBJ  CBI  108.43  3.000
 48Q  CBK  NBJ  CBI  117.37  3.000
 48Q  CBN  CBK  CBM  110.66  3.000
 48Q  CBN  CBK  CBL  107.36  3.000
 48Q  CBM  CBK  CBL  109.41  3.000
 48Q  CBN  CBK  NBJ  108.00  3.000
 48Q  CBL  CBK  NBJ  109.75  3.000
 48Q  CBM  CBK  NBJ  111.56  3.000
 48Q  H43  CBL  H42  108.08  3.000
 48Q  H43  CBL  H41  108.31  3.000
 48Q  H42  CBL  H41  107.12  3.000
 48Q  H43  CBL  CBK  110.89  3.000
 48Q  H42  CBL  CBK  110.35  3.000
 48Q  H41  CBL  CBK  111.92  3.000
 48Q  H46  CBM  H45  106.81  3.000
 48Q  H46  CBM  H44  107.93  3.000
 48Q  H45  CBM  H44  108.06  3.000
 48Q  H46  CBM  CBK  110.30  3.000
 48Q  H45  CBM  CBK  112.54  3.000
 48Q  H44  CBM  CBK  111.00  3.000
 48Q  CBO  CBN  CBP  118.35  3.000
 48Q  CBP  CBN  CBK  120.20  3.000
 48Q  CBO  CBN  CBK  121.39  3.000
 48Q  H47  CBP  CBQ  117.63  3.000
 48Q  H47  CBP  CBN  120.92  3.000
 48Q  CBQ  CBP  CBN  121.45  3.000
 48Q  OBT  CBQ  CBR  124.24  3.000
 48Q  OBT  CBQ  CBP  115.90  3.000
 48Q  CBR  CBQ  CBP  119.87  3.000
 48Q  H48  CBR  CBS  119.49  3.000
 48Q  H48  CBR  CBQ  121.88  3.000
 48Q  CBS  CBR  CBQ  118.63  3.000
 48Q  H49  CBS  CBO  119.55  3.000
 48Q  H49  CBS  CBR  118.91  3.000
 48Q  CBO  CBS  CBR  121.54  3.000
 48Q  H50  CBO  CBS  120.13  3.000
 48Q  H50  CBO  CBN  119.71  3.000
 48Q  CBS  CBO  CBN  120.16  3.000
 48Q  CBU  OBT  CBQ  118.43  3.000
 48Q  H53  CBU  H52  108.77  3.000
 48Q  H53  CBU  H51  108.69  3.000
 48Q  H52  CBU  H51  108.70  3.000
 48Q  H53  CBU  OBT  106.58  3.000
 48Q  H52  CBU  OBT  111.99  3.000
 48Q  H51  CBU  OBT  112.00  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
 48Q  CONST_01  CAI  CAJ  CAT  CAU     0.00   0.0  0
 48Q  CONST_02  CAI  CAG  CAH  CAU     0.00   0.0  0
 48Q  CONST_03  CAJ  CAT  CAU  CAH     0.00   0.0  0
 48Q  CONST_04  CAJ  CAI  CAG  CAH     0.00   0.0  0
 48Q  CONST_05  CAG  CAH  CAU  CAT     0.00   0.0  0
 48Q  CONST_06  CAG  CAI  CAJ  CAT     0.00   0.0  0
 48Q  CONST_07  CBD  CBE  CBF  CBA     0.00   0.0  0
 48Q  CONST_08  CBD  CBC  CBB  CBA     0.00   0.0  0
 48Q  CONST_09  CBC  CBB  CBA  CBF     0.00   0.0  0
 48Q  CONST_10  CBC  CBD  CBE  CBF     0.00   0.0  0
 48Q  CONST_11  CBB  CBA  CBF  CBE     0.00   0.0  0
 48Q  CONST_12  CBB  CBC  CBD  CBE     0.00   0.0  0
 48Q  CONST_13  CBR  CBS  CBO  CBN     0.00   0.0  0
 48Q  CONST_14  CBR  CBQ  CBP  CBN     0.00   0.0  0
 48Q  CONST_15  CBS  CBO  CBN  CBP     0.00   0.0  0
 48Q  CONST_16  CBS  CBR  CBQ  CBP     0.00   0.0  0
 48Q  CONST_17  CBO  CBN  CBP  CBQ     0.00   0.0  0
 48Q  CONST_18  CBO  CBS  CBR  CBQ     0.00   0.0  0
 48Q  CONST_19  NAF  CAG  CAH  CAU   180.00   0.0  0
 48Q  CONST_20  NAF  CAG  CAI  CAJ   180.00   0.0  0
 48Q  CONST_21  CAJ  CAT  CAU  CAV   180.00   0.0  0
 48Q  CONST_22  CAG  CAH  CAU  CAV   180.00   0.0  0
 48Q  CONST_23  CAK  CAJ  CAT  CAU   180.00   0.0  0
 48Q  CONST_24  CAG  CAI  CAJ  CAK   180.00   0.0  0
 48Q  CONST_25  CBE  CBF  CBA  CAZ   180.00   0.0  0
 48Q  CONST_26  CBC  CBB  CBA  CAZ   180.00   0.0  0
 48Q  CONST_27  CBS  CBO  CBN  CBK   180.00   0.0  0
 48Q  CONST_28  CBQ  CBP  CBN  CBK   180.00   0.0  0
 48Q  CONST_29  OBT  CBQ  CBP  CBN   180.00   0.0  0
 48Q  CONST_30  OBT  CBQ  CBR  CBS   180.00   0.0  0
 48Q  CONST_31  H2   CAT  CAU  CAH   180.00   0.0  0
 48Q  CONST_32  H17  CAI  CAG  CAH   180.00   0.0  0
 48Q  CONST_33  H1   CAH  CAU  CAT   180.00   0.0  0
 48Q  CONST_34  H31  CBE  CBF  CBA   180.00   0.0  0
 48Q  CONST_35  H33  CBC  CBB  CBA   180.00   0.0  0
 48Q  CONST_36  H34  CBB  CBA  CBF   180.00   0.0  0
 48Q  CONST_37  H32  CBD  CBE  CBF   180.00   0.0  0
 48Q  CONST_38  H30  CBF  CBE  CBD   180.00   0.0  0
 48Q  CONST_39  H49  CBS  CBO  CBN   180.00   0.0  0
 48Q  CONST_40  H50  CBO  CBN  CBP   180.00   0.0  0
 48Q  CONST_41  H48  CBR  CBQ  CBP   180.00   0.0  0
 48Q  CONST_42  H47  CBP  CBQ  CBR   180.00   0.0  0
 48Q  CONST_43  CAY  NAX  CAV  CAU   180.00   0.0  0
 48Q  CONST_44  CAQ  NAM  CAK  CAJ     0.00   0.0  0
 48Q  CONST_45  CAN  NAM  CAK  CAJ   180.00   0.0  0
 48Q  CONST_46  H28  NAX  CAV  CAU     0.00   0.0  0
 48Q  CONST_47  CAY  NAX  CAV  OAW     0.00   0.0  0
 48Q  CONST_48  OAL  CAK  NAM  CAN     0.00   0.0  0
 48Q  CONST_49  OAL  CAK  NAM  CAQ   180.00   0.0  0
 48Q  Var_01    CAA  NAF  CAG  CAH  -133.47  30.0  2
 48Q  Var_02    CAB  CAA  NAF  CAG  -160.71  30.0  1
 48Q  Var_03    CAD  CAE  NAF  CAG   161.43  30.0  1
 48Q  Var_04    CAC  CAB  CAA  NAF   -55.20  30.0  1
 48Q  Var_05    CAC  CAD  CAE  NAF    54.98  30.0  1
 48Q  Var_06    CAB  CAC  CAD  CAE   -54.60  30.0  1
 48Q  Var_07    CAA  CAB  CAC  CAD    54.48  30.0  1
 48Q  Var_08    CAT  CAU  CAV  OAW  -152.05  30.0  2
 48Q  Var_09    NAM  CAK  CAJ  CAT   -58.91  30.0  2
 48Q  Var_10    CBF  CBA  CAZ  CAY   131.09  30.0  2
 48Q  Var_11    CBO  CBN  CBK  NBJ    17.58  30.0  2
 48Q  Var_12    CBA  CAZ  CAY  NAX    -5.75   0.0  2
 48Q  Var_13    CBN  CBK  NBJ  CBI  -171.16  30.0  3
 48Q  Var_14    H44  CBM  CBK  CBN   -57.55  30.0  3
 48Q  Var_15    H41  CBL  CBK  CBN  -174.34  30.0  3
 48Q  Var_16    H51  CBU  OBT  CBQ   -61.37  30.0  3
 48Q  Var_17    CAZ  CAY  NAX  CAV   143.32  30.0  2
 48Q  Var_18    CAR  CAQ  NAM  CAK   112.91  30.0  2
 48Q  Var_19    CAO  CAN  NAM  CAK    86.45  30.0  3
 48Q  Var_20    CAS  CAR  CAQ  NAM  -167.63  30.0  2
 48Q  Var_21    CAP  CAO  CAN  NAM   178.67  30.0  3
 48Q  Var_22    CBK  NBJ  CBI  CBG  -178.77  30.0  3
 48Q  Var_23    H7   CAP  CAO  CAN    61.52  30.0  3
 48Q  Var_24    H14  CAS  CAR  CAQ  -178.32  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
 48Q  chir_01  CBG  OBH  CAY  CBI  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
 48Q  plan-1  CAV  0.020
 48Q  plan-1  CAU  0.020
 48Q  plan-1  CAH  0.020
 48Q  plan-1  CAT  0.020
 48Q  plan-1  CAJ  0.020
 48Q  plan-1  CAK  0.020
 48Q  plan-1  CAI  0.020
 48Q  plan-1  CAG  0.020
 48Q  plan-1  NAF  0.020
 48Q  plan-1  H1   0.020
 48Q  plan-1  H2   0.020
 48Q  plan-1  H17  0.020
 48Q  plan-2  CAZ  0.020
 48Q  plan-2  CBA  0.020
 48Q  plan-2  CBF  0.020
 48Q  plan-2  CBE  0.020
 48Q  plan-2  CBD  0.020
 48Q  plan-2  CBC  0.020
 48Q  plan-2  CBB  0.020
 48Q  plan-2  H30  0.020
 48Q  plan-2  H31  0.020
 48Q  plan-2  H32  0.020
 48Q  plan-2  H33  0.020
 48Q  plan-2  H34  0.020
 48Q  plan-3  CBK  0.020
 48Q  plan-3  CBN  0.020
 48Q  plan-3  CBP  0.020
 48Q  plan-3  CBQ  0.020
 48Q  plan-3  CBR  0.020
 48Q  plan-3  CBS  0.020
 48Q  plan-3  CBO  0.020
 48Q  plan-3  OBT  0.020
 48Q  plan-3  H47  0.020
 48Q  plan-3  H48  0.020
 48Q  plan-3  H49  0.020
 48Q  plan-3  H50  0.020
 48Q  plan-4  CAJ  0.020
 48Q  plan-4  CAK  0.020
 48Q  plan-4  NAM  0.020
 48Q  plan-4  CAN  0.020
 48Q  plan-4  CAQ  0.020
 48Q  plan-4  OAL  0.020
 48Q  plan-5  OAW  0.020
 48Q  plan-5  CAV  0.020
 48Q  plan-5  CAU  0.020
 48Q  plan-5  NAX  0.020
 48Q  plan-5  CAY  0.020
 48Q  plan-5  H28  0.020
 48Q  plan-6  NAX  0.020
 48Q  plan-6  CAY  0.020
 48Q  plan-6  CAZ  0.020
 48Q  plan-6  CBA  0.020
 48Q  plan-6  CBG  0.020
 48Q  plan-6  H29  0.020

