# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 20:15:08 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-[[4-[[(4S)-2-oxo-4-propyl-imidazolidin-1-yl]methyl]phenyl]methyl]imidazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H]1CN(Cc2ccc(CN3C(=N)N[C@](CCC4CCCCC4)(CC5CCCCC5)C3=O)cc2)C(=O)N1
#
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
 BDW  BDW  (5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-[[4-[[(4S)-2-oxo-4-propyl-imidazolidin-1-yl]methyl]phenyl]methyl]imidazolidin-4-one  ligand  88  39  .  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_BDW
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
 BDW  C1    C  CT    0   0.001  -3.2403  -0.8933   0.2439
 BDW  N1    N  NH1   0  -0.668  -3.0932  -0.8990   1.6769
 BDW  O1    O  O     0  -0.441  -1.8988   0.4848  -1.2626
 BDW  C2    C  C     0   0.616  -2.2013   0.0036   2.1440
 BDW  N2    N  NT    0  -0.521  -1.6559   0.6278   1.0109
 BDW  O2    O  O     0  -0.529   5.6878  -0.8339  -2.3270
 BDW  C3    C  C     0   0.558  -2.1904   0.1351  -0.1413
 BDW  N3    N  N     0  -0.691  -1.9443   0.2119   3.3716
 BDW  C4    C  CH2   0  -0.396  -2.9860  -2.2698  -0.3944
 BDW  N4    N  NR5   0  -0.484   5.5652  -0.4643  -0.0531
 BDW  C5    C  CH2   0  -0.404  -4.6248  -0.3921  -0.2060
 BDW  N5    N  NR15  0  -0.677   6.8641   0.8439  -1.2618
 BDW  C6    C  CH1   0  -0.226  -1.7834  -3.0847   0.0837
 BDW  C7    C  CH2   0  -0.456  -0.5573   1.5735   1.0343
 BDW  C8    C  CR6   0   0.121   0.7679   0.8811   0.8517
 BDW  C9    C  CR16  0  -0.269   1.3962   0.8788  -0.3903
 BDW  C10   C  CR16  0  -0.279   2.5764   0.1787  -0.5847
 BDW  C11   C  CR6   0   0.110   3.1559  -0.5363   0.4596
 BDW  C12   C  CR16  0  -0.289   2.5368  -0.5198   1.7032
 BDW  C13   C  CR16  0  -0.273   1.3541   0.1784   1.8988
 BDW  C14   C  CH2   0  -0.419  -1.9777  -4.5448  -0.3382
 BDW  C15   C  CH2   0  -0.432  -0.8177  -5.4359   0.0896
 BDW  C16   C  CH2   0  -0.427   0.5093  -4.9104  -0.4437
 BDW  C17   C  CH2   0  -0.423   0.7251  -3.4642  -0.0164
 BDW  C18   C  CH2   0  -0.431  -0.4383  -2.5672  -0.4310
 BDW  C19   C  CH2   0  -0.426  -5.0043   1.0076   0.2611
 BDW  C22   C  CH2   0  -0.385   4.4371  -1.3059   0.2494
 BDW  C23   C  CH2   0  -0.256   6.0085   0.5682   0.8567
 BDW  C24   C  CR15  0  -0.082   7.2068   1.1676   0.1145
 BDW  C25   C  CR5   0   0.681   6.0064  -0.2196  -1.3202
 BDW  C26   C  CH2   0  -0.420   7.3871   2.6546   0.3586
 BDW  C27   C  CH2   0  -0.431   8.5876   3.2530  -0.3645
 BDW  C28   C  CH3   0  -0.662   8.7573   4.7383  -0.0777
 BDW  C29   C  CH1   0  -0.222  -6.4634   1.3634  -0.0291
 BDW  C30   C  CH2   0  -0.413  -6.8233   2.7257   0.5656
 BDW  C31   C  CH2   0  -0.431  -8.2736   3.1096   0.2879
 BDW  C32   C  CH2   0  -0.429  -8.5793   3.0857  -1.2057
 BDW  C33   C  CH2   0  -0.428  -8.2306   1.7308  -1.8112
 BDW  C34   C  CH2   0  -0.426  -6.7820   1.3475  -1.5251
 BDW  HN1   H  HNH1  0   0.396  -3.7002  -1.4077   2.2970
 BDW  HN3   H  H     0   0.342  -1.2520   0.9369   3.5062
 BDW  H4    H  HCH2  0   0.238  -3.8912  -2.8603  -0.2162
 BDW  H4A   H  HCH2  0   0.233  -2.9306  -2.1326  -1.4787
 BDW  H5    H  HCH2  0   0.241  -4.6551  -0.4522  -1.2961
 BDW  H5A   H  HCH2  0   0.240  -5.3641  -1.1114   0.1613
 BDW  HN5   H  HNR5  0   0.392   7.5586   0.9241  -1.9879
 BDW  H6    H  HCH1  0   0.213  -1.7593  -3.0599   1.1804
 BDW  H7    H  HCH2  0   0.294  -0.7244   2.3020   0.2421
 BDW  H7A   H  HCH2  0   0.286  -0.5944   2.1253   1.9745
 BDW  H9    H  HCR6  0   0.251   0.9481   1.4182  -1.2157
 BDW  H10   H  HCR6  0   0.249   3.0399   0.1775  -1.5644
 BDW  H12   H  HCR6  0   0.253   2.9826  -1.0602   2.5303
 BDW  H13   H  HCR6  0   0.244   0.8901   0.1693   2.8778
 BDW  H14   H  HCH2  0   0.224  -2.9132  -4.9250   0.0823
 BDW  H14A  H  HCH2  0   0.205  -2.0892  -4.5915  -1.4288
 BDW  H15   H  HCH2  0   0.207  -0.7776  -5.4733   1.1840
 BDW  H15A  H  HCH2  0   0.224  -0.9890  -6.4609  -0.2489
 BDW  H16   H  HCH2  0   0.223   1.3351  -5.5371  -0.0972
 BDW  H16A  H  HCH2  0   0.205   0.5093  -4.9714  -1.5380
 BDW  H17   H  HCH2  0   0.204   0.8436  -3.4205   1.0718
 BDW  H17A  H  HCH2  0   0.226   1.6551  -3.0716  -0.4360
 BDW  H18   H  HCH2  0   0.200  -0.4756  -2.5049  -1.5253
 BDW  H18A  H  HCH2  0   0.250  -0.2382  -1.5572  -0.0710
 BDW  H19   H  HCH2  0   0.227  -4.8349   1.0919   1.3393
 BDW  H19A  H  HCH2  0   0.218  -4.3615   1.7555  -0.2168
 BDW  H22   H  HCH2  0   0.269   4.3199  -2.0185  -0.5681
 BDW  H22A  H  HCH2  0   0.264   4.6638  -1.8881   1.1456
 BDW  H23   H  HCH2  0   0.232   5.2272   1.3230   1.0138
 BDW  H23A  H  HCH2  0   0.256   6.2850   0.1592   1.8288
 BDW  H24   H  HCR5  0   0.246   8.1229   0.6403   0.4111
 BDW  H26   H  HCH2  0   0.220   6.4715   3.1748   0.0594
 BDW  H26A  H  HCH2  0   0.229   7.4995   2.8115   1.4364
 BDW  H27   H  HCH2  0   0.219   9.4939   2.7167  -0.0671
 BDW  H27A  H  HCH2  0   0.217   8.4835   3.1042  -1.4435
 BDW  H28   H  HCH3  0   0.219   8.9144   4.9188   0.9871
 BDW  H28A  H  HCH3  0   0.230   9.6126   5.1512  -0.6131
 BDW  H28B  H  HCH3  0   0.219   7.8734   5.3024  -0.3806
 BDW  H29   H  HCH1  0   0.205  -7.0965   0.6084   0.4585
 BDW  H30   H  HCH2  0   0.222  -6.6348   2.7214   1.6434
 BDW  H30A  H  HCH2  0   0.203  -6.1602   3.4876   0.1374
 BDW  H31   H  HCH2  0   0.207  -8.9391   2.4082   0.8031
 BDW  H31A  H  HCH2  0   0.224  -8.4867   4.0980   0.7033
 BDW  H32   H  HCH2  0   0.224  -9.6316   3.3224  -1.3819
 BDW  H32A  H  HCH2  0   0.206  -7.9967   3.8669  -1.7065
 BDW  H33   H  HCH2  0   0.207  -8.8947   0.9658  -1.3932
 BDW  H33A  H  HCH2  0   0.224  -8.4083   1.7391  -2.8895
 BDW  H34   H  HCH2  0   0.203  -6.1113   2.0504  -2.0350
 BDW  H34A  H  HCH2  0   0.231  -6.5747   0.3626  -1.9502

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
 BDW  C1   N1    single    1.441  0.020  1.441
 BDW  C1   C3    single    1.519  0.020  1.519
 BDW  C1   C4    single    1.538  0.020  1.538
 BDW  C1   C5    single    1.540  0.020  1.540
 BDW  N1   C2    single    1.352  0.020  1.352
 BDW  O1   C3    double    1.210  0.020  1.210
 BDW  C2   N2    single    1.404  0.020  1.404
 BDW  C2   N3    double    1.271  0.020  1.271
 BDW  N2   C3    single    1.362  0.020  1.362
 BDW  N2   C7    single    1.450  0.020  1.450
 BDW  O2   C25   double    1.222  0.020  1.222
 BDW  C4   C6    single    1.529  0.020  1.529
 BDW  N4   C22   single    1.440  0.020  1.440
 BDW  N4   C23   single    1.446  0.020  1.446
 BDW  N4   C25   single    1.364  0.020  1.364
 BDW  C5   C19   single    1.524  0.020  1.524
 BDW  N5   C24   single    1.455  0.020  1.455
 BDW  N5   C25   single    1.367  0.020  1.367
 BDW  C6   C14   single    1.532  0.020  1.532
 BDW  C6   C18   single    1.530  0.020  1.530
 BDW  C7   C8    single    1.506  0.020  1.506
 BDW  C8   C9    aromatic  1.392  0.020  1.392
 BDW  C8   C13   aromatic  1.391  0.020  1.391
 BDW  C9   C10   aromatic  1.386  0.020  1.386
 BDW  C10  C11   aromatic  1.392  0.020  1.392
 BDW  C11  C12   aromatic  1.389  0.020  1.389
 BDW  C11  C22   single    1.509  0.020  1.509
 BDW  C12  C13   aromatic  1.387  0.020  1.387
 BDW  C14  C15   single    1.524  0.020  1.524
 BDW  C15  C16   single    1.524  0.020  1.524
 BDW  C16  C17   single    1.523  0.020  1.523
 BDW  C17  C18   single    1.526  0.020  1.526
 BDW  C19  C29   single    1.530  0.020  1.530
 BDW  C23  C24   single    1.532  0.020  1.532
 BDW  C24  C26   single    1.518  0.020  1.518
 BDW  C26  C27   single    1.524  0.020  1.524
 BDW  C27  C28   single    1.522  0.020  1.522
 BDW  C29  C30   single    1.529  0.020  1.529
 BDW  C29  C34   single    1.530  0.020  1.530
 BDW  C30  C31   single    1.526  0.020  1.526
 BDW  C31  C32   single    1.525  0.020  1.525
 BDW  C32  C33   single    1.524  0.020  1.524
 BDW  C33  C34   single    1.526  0.020  1.526
 BDW  N1   HN1   single    0.860  0.020  1.020
 BDW  N3   HN3   single    0.890  0.020  1.040
 BDW  C4   H4    single    0.970  0.020  1.090
 BDW  C4   H4A   single    0.970  0.020  1.090
 BDW  C5   H5    single    0.970  0.020  1.090
 BDW  C5   H5A   single    0.970  0.020  1.090
 BDW  N5   HN5   single    0.890  0.020  1.040
 BDW  C6   H6    single    0.970  0.020  1.090
 BDW  C7   H7    single    0.970  0.020  1.090
 BDW  C7   H7A   single    0.970  0.020  1.090
 BDW  C9   H9    single    0.930  0.020  1.080
 BDW  C10  H10   single    0.930  0.020  1.080
 BDW  C12  H12   single    0.930  0.020  1.080
 BDW  C13  H13   single    0.930  0.020  1.080
 BDW  C14  H14   single    0.970  0.020  1.090
 BDW  C14  H14A  single    0.970  0.020  1.090
 BDW  C15  H15   single    0.970  0.020  1.090
 BDW  C15  H15A  single    0.970  0.020  1.090
 BDW  C16  H16   single    0.970  0.020  1.090
 BDW  C16  H16A  single    0.970  0.020  1.090
 BDW  C17  H17   single    0.970  0.020  1.090
 BDW  C17  H17A  single    0.970  0.020  1.090
 BDW  C18  H18   single    0.970  0.020  1.090
 BDW  C18  H18A  single    0.970  0.020  1.090
 BDW  C19  H19   single    0.970  0.020  1.090
 BDW  C19  H19A  single    0.970  0.020  1.090
 BDW  C22  H22   single    0.970  0.020  1.090
 BDW  C22  H22A  single    0.970  0.020  1.090
 BDW  C23  H23   single    0.970  0.020  1.090
 BDW  C23  H23A  single    0.970  0.020  1.090
 BDW  C24  H24   single    0.970  0.020  1.090
 BDW  C26  H26   single    0.970  0.020  1.090
 BDW  C26  H26A  single    0.970  0.020  1.090
 BDW  C27  H27   single    0.970  0.020  1.090
 BDW  C27  H27A  single    0.970  0.020  1.090
 BDW  C28  H28   single    0.970  0.020  1.090
 BDW  C28  H28A  single    0.970  0.020  1.090
 BDW  C28  H28B  single    0.970  0.020  1.090
 BDW  C29  H29   single    0.970  0.020  1.090
 BDW  C30  H30   single    0.970  0.020  1.090
 BDW  C30  H30A  single    0.970  0.020  1.090
 BDW  C31  H31   single    0.970  0.020  1.090
 BDW  C31  H31A  single    0.970  0.020  1.090
 BDW  C32  H32   single    0.970  0.020  1.090
 BDW  C32  H32A  single    0.970  0.020  1.090
 BDW  C33  H33   single    0.970  0.020  1.090
 BDW  C33  H33A  single    0.970  0.020  1.090
 BDW  C34  H34   single    0.970  0.020  1.090
 BDW  C34  H34A  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
 BDW  C5    C1   C4    108.58  3.000
 BDW  C5    C1   C3    109.09  3.000
 BDW  C4    C1   C3    112.72  3.000
 BDW  C5    C1   N1    112.57  3.000
 BDW  C4    C1   N1    113.09  3.000
 BDW  C3    C1   N1    100.62  3.000
 BDW  HN1   N1   C2    121.51  3.000
 BDW  HN1   N1   C1    123.62  3.000
 BDW  C2    N1   C1    114.10  3.000
 BDW  N3    C2   N2    128.90  3.000
 BDW  N3    C2   N1    125.19  3.000
 BDW  N2    C2   N1    105.91  3.000
 BDW  C7    N2   C3    123.15  3.000
 BDW  C7    N2   C2    124.85  3.000
 BDW  C3    N2   C2    111.68  3.000
 BDW  N2    C3   O1    125.78  3.000
 BDW  N2    C3   C1    107.54  3.000
 BDW  O1    C3   C1    126.66  3.000
 BDW  HN3   N3   C2    112.60  3.000
 BDW  H4A   C4   H4    105.70  3.000
 BDW  H4A   C4   C6    109.68  3.000
 BDW  H4    C4   C6    108.16  3.000
 BDW  H4A   C4   C1    107.89  3.000
 BDW  H4    C4   C1    106.16  3.000
 BDW  C6    C4   C1    118.50  3.000
 BDW  C25   N4   C23   110.94  3.000
 BDW  C25   N4   C22   123.61  3.000
 BDW  C23   N4   C22   121.70  3.000
 BDW  H5A   C5   H5    106.26  3.000
 BDW  H5A   C5   C19   109.42  3.000
 BDW  H5    C5   C19   110.47  3.000
 BDW  H5A   C5   C1    107.18  3.000
 BDW  H5    C5   C1    107.38  3.000
 BDW  C19   C5   C1    115.68  3.000
 BDW  HN5   N5   C25   117.59  3.000
 BDW  HN5   N5   C24   120.10  3.000
 BDW  C25   N5   C24   111.18  3.000
 BDW  H6    C6   C18   108.01  3.000
 BDW  H6    C6   C14   107.43  3.000
 BDW  C18   C6   C14   109.94  3.000
 BDW  H6    C6   C4    108.53  3.000
 BDW  C18   C6   C4    113.94  3.000
 BDW  C14   C6   C4    108.79  3.000
 BDW  H7A   C7   H7    106.46  3.000
 BDW  H7A   C7   C8    111.53  3.000
 BDW  H7    C7   C8    110.75  3.000
 BDW  H7A   C7   N2    108.54  3.000
 BDW  H7    C7   N2    107.96  3.000
 BDW  C8    C7   N2    111.40  3.000
 BDW  C13   C8   C9    118.73  3.000
 BDW  C13   C8   C7    120.79  3.000
 BDW  C9    C8   C7    120.40  3.000
 BDW  H9    C9   C10   119.79  3.000
 BDW  H9    C9   C8    119.51  3.000
 BDW  C10   C9   C8    120.69  3.000
 BDW  H10   C10  C11   119.97  3.000
 BDW  H10   C10  C9    119.44  3.000
 BDW  C11   C10  C9    120.58  3.000
 BDW  C22   C11  C12   120.60  3.000
 BDW  C22   C11  C10   120.72  3.000
 BDW  C12   C11  C10   118.68  3.000
 BDW  H12   C12  C13   119.60  3.000
 BDW  H12   C12  C11   119.59  3.000
 BDW  C13   C12  C11   120.81  3.000
 BDW  H13   C13  C12   119.23  3.000
 BDW  H13   C13  C8    120.27  3.000
 BDW  C12   C13  C8    120.50  3.000
 BDW  H14A  C14  H14   106.28  3.000
 BDW  H14A  C14  C15   109.36  3.000
 BDW  H14   C14  C15   109.87  3.000
 BDW  H14A  C14  C6    109.09  3.000
 BDW  H14   C14  C6    109.50  3.000
 BDW  C15   C14  C6    112.54  3.000
 BDW  H15A  C15  H15   106.44  3.000
 BDW  H15A  C15  C16   110.59  3.000
 BDW  H15   C15  C16   109.24  3.000
 BDW  H15A  C15  C14   110.00  3.000
 BDW  H15   C15  C14   109.16  3.000
 BDW  C16   C15  C14   111.28  3.000
 BDW  H16A  C16  H16   106.53  3.000
 BDW  H16A  C16  C17   109.45  3.000
 BDW  H16   C16  C17   110.39  3.000
 BDW  H16A  C16  C15   109.29  3.000
 BDW  H16   C16  C15   110.44  3.000
 BDW  C17   C16  C15   110.65  3.000
 BDW  H17A  C17  H17   105.96  3.000
 BDW  H17A  C17  C18   109.46  3.000
 BDW  H17   C17  C18   109.20  3.000
 BDW  H17A  C17  C16   110.72  3.000
 BDW  H17   C17  C16   109.38  3.000
 BDW  C18   C17  C16   111.94  3.000
 BDW  H18A  C18  H18   106.44  3.000
 BDW  H18A  C18  C17   108.34  3.000
 BDW  H18   C18  C17   109.28  3.000
 BDW  H18A  C18  C6    111.31  3.000
 BDW  H18   C18  C6    108.96  3.000
 BDW  C17   C18  C6    112.32  3.000
 BDW  H19A  C19  H19   106.63  3.000
 BDW  H19A  C19  C29   108.54  3.000
 BDW  H19   C19  C29   108.45  3.000
 BDW  H19A  C19  C5    110.32  3.000
 BDW  H19   C19  C5    109.53  3.000
 BDW  C29   C19  C5    113.15  3.000
 BDW  H22A  C22  H22   106.79  3.000
 BDW  H22A  C22  C11   109.49  3.000
 BDW  H22   C22  C11   110.26  3.000
 BDW  H22A  C22  N4    108.74  3.000
 BDW  H22   C22  N4    107.98  3.000
 BDW  C11   C22  N4    113.35  3.000
 BDW  H23A  C23  H23   108.11  3.000
 BDW  H23A  C23  C24   112.36  3.000
 BDW  H23   C23  C24   110.92  3.000
 BDW  H23A  C23  N4    111.78  3.000
 BDW  H23   C23  N4    111.27  3.000
 BDW  C24   C23  N4    102.38  3.000
 BDW  H24   C24  C26   109.15  3.000
 BDW  H24   C24  C23   109.51  3.000
 BDW  C26   C24  C23   113.48  3.000
 BDW  H24   C24  N5    110.20  3.000
 BDW  C26   C24  N5    113.46  3.000
 BDW  C23   C24  N5    100.78  3.000
 BDW  N5    C25  N4    107.62  3.000
 BDW  N5    C25  O2    126.14  3.000
 BDW  N4    C25  O2    126.23  3.000
 BDW  H26A  C26  H26   106.67  3.000
 BDW  H26A  C26  C27   109.27  3.000
 BDW  H26   C26  C27   110.04  3.000
 BDW  H26A  C26  C24   108.11  3.000
 BDW  H26   C26  C24   108.80  3.000
 BDW  C27   C26  C24   113.70  3.000
 BDW  H27A  C27  H27   106.27  3.000
 BDW  H27A  C27  C28   109.21  3.000
 BDW  H27   C27  C28   109.55  3.000
 BDW  H27A  C27  C26   109.86  3.000
 BDW  H27   C27  C26   109.33  3.000
 BDW  C28   C27  C26   112.43  3.000
 BDW  H28B  C28  H28A  107.65  3.000
 BDW  H28B  C28  H28   107.57  3.000
 BDW  H28A  C28  H28   107.67  3.000
 BDW  H28B  C28  C27   111.21  3.000
 BDW  H28A  C28  C27   111.38  3.000
 BDW  H28   C28  C27   111.18  3.000
 BDW  H29   C29  C34   107.86  3.000
 BDW  H29   C29  C30   107.68  3.000
 BDW  C34   C29  C30   109.91  3.000
 BDW  H29   C29  C19   107.79  3.000
 BDW  C34   C29  C19   112.44  3.000
 BDW  C30   C29  C19   110.97  3.000
 BDW  H30A  C30  H30   106.44  3.000
 BDW  H30A  C30  C31   109.20  3.000
 BDW  H30   C30  C31   110.12  3.000
 BDW  H30A  C30  C29   108.94  3.000
 BDW  H30   C30  C29   109.81  3.000
 BDW  C31   C30  C29   112.15  3.000
 BDW  H31A  C31  H31   106.37  3.000
 BDW  H31A  C31  C32   110.32  3.000
 BDW  H31   C31  C32   109.19  3.000
 BDW  H31A  C31  C30   110.10  3.000
 BDW  H31   C31  C30   109.31  3.000
 BDW  C32   C31  C30   111.40  3.000
 BDW  H32A  C32  H32   106.50  3.000
 BDW  H32A  C32  C33   109.30  3.000
 BDW  H32   C32  C33   110.41  3.000
 BDW  H32A  C32  C31   109.26  3.000
 BDW  H32   C32  C31   110.34  3.000
 BDW  C33   C32  C31   110.92  3.000
 BDW  H33A  C33  H33   106.44  3.000
 BDW  H33A  C33  C34   109.96  3.000
 BDW  H33   C33  C34   109.18  3.000
 BDW  H33A  C33  C32   110.36  3.000
 BDW  H33   C33  C32   109.29  3.000
 BDW  C34   C33  C32   111.47  3.000
 BDW  H34A  C34  H34   106.30  3.000
 BDW  H34A  C34  C33   109.49  3.000
 BDW  H34   C34  C33   109.41  3.000
 BDW  H34A  C34  C29   110.51  3.000
 BDW  H34   C34  C29   108.70  3.000
 BDW  C33   C34  C29   112.25  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
 BDW  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 BDW  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 BDW  CONST_03  C12  C13  C8   C9      0.00   0.0  0
 BDW  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 BDW  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 BDW  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 BDW  CONST_07  N2   C2   N1   C1      0.00   0.0  0
 BDW  CONST_08  C2   N2   C3   C1      0.00   0.0  0
 BDW  CONST_09  C3   N2   C2   N1      0.00   0.0  0
 BDW  CONST_10  C24  N5   C25  N4      0.00   0.0  0
 BDW  CONST_11  C23  N4   C25  N5      0.00   0.0  0
 BDW  CONST_13  C10  C9   C8   C7    180.00   0.0  0
 BDW  CONST_14  C12  C13  C8   C7    180.00   0.0  0
 BDW  CONST_15  C22  C11  C10  C9    180.00   0.0  0
 BDW  CONST_16  C22  C11  C12  C13   180.00   0.0  0
 BDW  CONST_17  N3   C2   N1   C1    180.00   0.0  0
 BDW  CONST_18  C7   N2   C3   C1    180.00   0.0  0
 BDW  CONST_19  C7   N2   C2   N1    180.00   0.0  0
 BDW  CONST_20  C2   N2   C3   O1    180.00   0.0  0
 BDW  CONST_21  C23  N4   C25  O2    180.00   0.0  0
 BDW  CONST_22  C24  N5   C25  O2    180.00   0.0  0
 BDW  CONST_23  N3   C2   N2   C3    180.00   0.0  0
 BDW  CONST_24  C22  N4   C25  N5    180.00   0.0  0
 BDW  CONST_25  C24  C23  N4   C22   180.00   0.0  0
 BDW  CONST_26  H10  C10  C9   C8    180.00   0.0  0
 BDW  CONST_27  H12  C12  C13  C8    180.00   0.0  0
 BDW  CONST_28  H13  C13  C8   C9    180.00   0.0  0
 BDW  CONST_29  H9   C9   C10  C11   180.00   0.0  0
 BDW  CONST_30  HN1  N1   C2   N2    180.00   0.0  0
 BDW  CONST_32  C7   N2   C3   O1      0.00   0.0  0
 BDW  CONST_33  C22  N4   C25  O2      0.00   0.0  0
 BDW  CONST_34  C7   N2   C2   N3      0.00   0.0  0
 BDW  CONST_35  HN3  N3   C2   N1    180.00   0.0  0
 BDW  Var_01    C16  C15  C14  C6    -55.95  30.0  1
 BDW  Var_02    C16  C17  C18  C6     54.91  30.0  1
 BDW  Var_03    C17  C16  C15  C14    55.29  30.0  1
 BDW  Var_04    C18  C17  C16  C15   -55.00  30.0  1
 BDW  Var_05    C32  C31  C30  C29   -55.75  30.0  1
 BDW  Var_06    C32  C33  C34  C29    55.44  30.0  1
 BDW  Var_07    C33  C32  C31  C30    54.97  30.0  1
 BDW  Var_08    C34  C33  C32  C31   -54.81  30.0  1
 BDW  Var_09    C8   C7   N2   C2     92.01  30.0  3
 BDW  Var_10    C9   C8   C7   N2    100.18  30.0  2
 BDW  Var_11    C10  C11  C22  N4     64.95  30.0  3
 BDW  Var_12    C23  N4   C22  C11    59.21  30.0  1
 BDW  Var_13    H23  C23  N4   C25    97.28  30.0  1
 BDW  Var_14    C29  C19  C5   C1   -171.05  30.0  3
 BDW  Var_15    C28  C27  C26  C24  -178.86  30.0  3
 BDW  Var_16    H28  C28  C27  C26    60.65  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
 BDW  chir_01  C1   C3   N1   C5   negativ
 BDW  chir_02  C6   C4   C14  C18  negativ
 BDW  chir_03  C24  N5   C23  C26  positiv
 BDW  chir_04  C29  C19  C30  C34  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
 BDW  plan-1  C1   0.020
 BDW  plan-1  N1   0.020
 BDW  plan-1  O1   0.020
 BDW  plan-1  C2   0.020
 BDW  plan-1  N2   0.020
 BDW  plan-1  C3   0.020
 BDW  plan-1  N3   0.020
 BDW  plan-1  C7   0.020
 BDW  plan-1  HN1  0.020
 BDW  plan-1  HN3  0.020
 BDW  plan-2  O2   0.020
 BDW  plan-2  N4   0.020
 BDW  plan-2  N5   0.020
 BDW  plan-2  C22  0.020
 BDW  plan-2  C23  0.020
 BDW  plan-2  C24  0.020
 BDW  plan-2  C25  0.020
 BDW  plan-2  HN5  0.020
 BDW  plan-3  C7   0.020
 BDW  plan-3  C8   0.020
 BDW  plan-3  C9   0.020
 BDW  plan-3  C10  0.020
 BDW  plan-3  C11  0.020
 BDW  plan-3  C12  0.020
 BDW  plan-3  C13  0.020
 BDW  plan-3  C22  0.020
 BDW  plan-3  H9   0.020
 BDW  plan-3  H10  0.020
 BDW  plan-3  H12  0.020
 BDW  plan-3  H13  0.020

