# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 10:44:13 2021
#   Inital geometry file: a 185 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=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
 VHJ  VHJ  N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide  ligand  77  39  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VHJ
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
 VHJ  C1   C  CR16  0  -0.264  44.0512   8.5756  -19.7662
 VHJ  C10  C  CR16  0  -0.300  44.7959   0.0569  -17.2499
 VHJ  C11  C  CH1   0  -0.139  43.2264   4.7550  -13.7497
 VHJ  C12  C  C     0   0.567  42.4105   3.4709  -13.8917
 VHJ  C13  C  CR16  0  -0.243  45.1729   0.4426  -18.5274
 VHJ  C14  C  CH1   0  -0.240  42.4472   1.0997  -14.4217
 VHJ  C15  C  C     0   0.587  42.1693   0.4774  -13.0493
 VHJ  C16  C  CR16  0  -0.274  44.4662   1.4387  -19.1905
 VHJ  C17  C  CH1   0  -0.139  40.3842  -0.4564  -11.6132
 VHJ  C18  C  CR16  0  -0.238  43.3841   2.0373  -18.5624
 VHJ  C19  C  CH2   0  -0.425  39.3533   0.4770  -10.9771
 VHJ  C2   C  CR16  0  -0.244  43.4592   9.3380  -18.7660
 VHJ  C20  C  CR15  0  -0.437  39.9264   1.8459  -10.6513
 VHJ  C21  C  CH2   0  -0.471  41.0415   1.8676   -9.6058
 VHJ  C22  C  CH2   0  -0.263  40.9368   3.2679   -9.0023
 VHJ  C23  C  CR16  0  -0.287  43.0030   1.6414  -17.2859
 VHJ  C24  C  CR5   0   0.570  38.9009   2.8088  -10.0753
 VHJ  C25  C  CH2   0  -0.127  39.8152  -1.8371  -11.9253
 VHJ  C3   C  CR16  0  -0.284  42.4500   8.7955  -17.9842
 VHJ  C30  C  CH1   0  -0.281  43.5028   5.0627  -12.2680
 VHJ  C31  C  CH3   0  -0.653  44.3555   6.3209  -12.1290
 VHJ  C32  C  CH3   0  -0.683  44.1861   3.8897  -11.5722
 VHJ  C34  C  CH2   0  -0.503  43.3259   0.1556  -15.2337
 VHJ  C4   C  CR6   0   0.074  42.0237   7.4846  -18.1872
 VHJ  C5   C  CR16  0  -0.283  42.6258   6.7267  -19.1855
 VHJ  C6   C  CR16  0  -0.244  43.6299   7.2698  -19.9769
 VHJ  C7   C  CH2   0  -0.263  40.9297   6.9105  -17.3328
 VHJ  C8   C  CR6   0   0.102  43.7030   0.6446  -16.6118
 VHJ  C9   C  C     0   0.759  42.1458   5.7994  -15.6463
 VHJ  N10  N  NH1   0  -0.670  42.5032   5.8505  -14.3470
 VHJ  N13  N  NH1   0  -0.615  43.0938   2.3774  -14.2533
 VHJ  N16  N  NH1   0  -0.629  40.8963   0.1145  -12.8425
 VHJ  N23  N  NR15  0  -0.629  39.5255   3.5553   -9.1493
 VHJ  O26  O  O     0  -0.497  37.7294   2.9041  -10.4062
 VHJ  O29  O  O     0  -0.488  42.5264   4.9542  -16.4274
 VHJ  O33  O  O     0  -0.486  41.2099   3.4575  -13.6649
 VHJ  O38  O  O     0  -0.487  43.0736   0.3250  -12.2430
 VHJ  O8   O  O2    0  -0.481  41.3228   6.8052  -15.9618
 VHJ  H1   H  HCR6  0   0.257  44.8359   9.0002  -20.3792
 VHJ  H3   H  HCH1  0   0.265  44.1907   4.6390  -14.2575
 VHJ  H4   H  HCR6  0   0.253  46.0225  -0.0303  -19.0032
 VHJ  H5   H  HCH1  0   0.273  41.5025   1.2536  -14.9510
 VHJ  H6   H  HCR6  0   0.254  44.7610   1.7486  -20.1847
 VHJ  H7   H  HCH1  0   0.265  41.2318  -0.5755  -10.9359
 VHJ  H8   H  HCR6  0   0.251  42.8324   2.8231  -19.0624
 VHJ  H9   H  HCH2  0   0.234  38.5006   0.5855  -11.6553
 VHJ  H10  H  HCH2  0   0.247  38.9717   0.0123  -10.0652
 VHJ  H11  H  HCR6  0   0.257  43.7805  10.3580  -18.5993
 VHJ  H12  H  HCR5  0   0.297  40.2888   2.3167  -11.5751
 VHJ  H13  H  HCH2  0   0.245  40.8416   1.1176   -8.8356
 VHJ  H14  H  HCH2  0   0.257  42.0280   1.6633  -10.0168
 VHJ  H15  H  HCH2  0   0.252  41.2391   3.3030   -7.9563
 VHJ  H16  H  HCR6  0   0.248  42.1603   2.1367  -16.8237
 VHJ  H17  H  HCH2  0   0.193  39.0017  -1.7294  -12.6561
 VHJ  H18  H  HCH2  0   0.211  40.6011  -2.4352  -12.4033
 VHJ  H19  H  HCR6  0   0.255  41.9865   9.4008  -17.2139
 VHJ  H20  H  HCH1  0   0.241  42.5355   5.2354  -11.7804
 VHJ  H21  H  HCH3  0   0.238  44.5118   6.5542  -11.0755
 VHJ  H22  H  HCH3  0   0.224  45.3368   6.1746  -12.5860
 VHJ  H23  H  HCH3  0   0.234  43.9000   7.1959  -12.5919
 VHJ  H24  H  HCH3  0   0.241  44.4419   4.1644  -10.5486
 VHJ  H25  H  HCH3  0   0.248  43.5590   3.0003  -11.5219
 VHJ  H26  H  HCH3  0   0.227  45.1129   3.6148  -12.0803
 VHJ  H27  H  HCH2  0   0.281  42.7934  -0.7958  -15.3259
 VHJ  H28  H  HCH2  0   0.263  44.2364  -0.0655  -14.6705
 VHJ  H29  H  HCR6  0   0.252  42.3085   5.7038  -19.3458
 VHJ  H30  H  HCR6  0   0.256  44.0875   6.6697  -20.7527
 VHJ  H31  H  HCH2  0   0.263  40.0683   7.5774  -17.3151
 VHJ  H32  H  HCH2  0   0.255  40.5996   5.9439  -17.7156
 VHJ  H33  H  HNH1  0   0.402  42.0118   6.4868  -13.7384
 VHJ  H34  H  HNH1  0   0.405  44.0783   2.4528  -14.4539
 VHJ  H35  H  HNH1  0   0.400  40.2196   0.3518  -13.5522
 VHJ  H36  H  HOH1  0   0.459  38.9727  -3.2757  -10.9420
 VHJ  H37  H  HCH2  0   0.232  41.5478   3.9909   -9.5534
 VHJ  H38  H  HNR5  0   0.396  39.0828   4.3501   -8.7147
 VHJ  O1   O  OH1   0  -0.667  39.3665  -2.4251  -10.7290
 VHJ  H2   H  HCR6  0   0.248  45.3600  -0.7141  -16.7370

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
 VHJ  C16  C18  aromatic  1.387  0.020  1.387
 VHJ  C16  C13  aromatic  1.390  0.020  1.390
 VHJ  C18  C23  aromatic  1.390  0.020  1.390
 VHJ  C13  C10  aromatic  1.387  0.020  1.387
 VHJ  C7   C4   single    1.502  0.020  1.502
 VHJ  C7   O8   single    1.430  0.020  1.430
 VHJ  C5   C4   aromatic  1.390  0.020  1.390
 VHJ  C5   C6   aromatic  1.389  0.020  1.389
 VHJ  C4   C3   aromatic  1.393  0.020  1.393
 VHJ  C6   C1   aromatic  1.388  0.020  1.388
 VHJ  C3   C2   aromatic  1.387  0.020  1.387
 VHJ  O8   C9   single    1.337  0.020  1.337
 VHJ  C1   C2   aromatic  1.390  0.020  1.390
 VHJ  C23  C8   aromatic  1.392  0.020  1.392
 VHJ  C10  C8   aromatic  1.395  0.020  1.395
 VHJ  O29  C9   double    1.212  0.020  1.212
 VHJ  C8   C34  single    1.510  0.020  1.510
 VHJ  C9   N10  single    1.349  0.020  1.349
 VHJ  N10  C11  single    1.442  0.020  1.442
 VHJ  C34  C14  single    1.524  0.020  1.524
 VHJ  N13  C14  single    1.442  0.020  1.442
 VHJ  N13  C12  single    1.339  0.020  1.339
 VHJ  C14  C15  single    1.532  0.020  1.532
 VHJ  C11  C12  single    1.528  0.020  1.528
 VHJ  C11  C30  single    1.538  0.020  1.538
 VHJ  C12  O33  double    1.222  0.020  1.222
 VHJ  C31  C30  single    1.526  0.020  1.526
 VHJ  C30  C32  single    1.525  0.020  1.525
 VHJ  C15  N16  single    1.340  0.020  1.340
 VHJ  C15  O38  double    1.221  0.020  1.221
 VHJ  N16  C17  single    1.449  0.020  1.449
 VHJ  C25  C17  single    1.526  0.020  1.526
 VHJ  C25  O1   single    1.407  0.020  1.407
 VHJ  C17  C19  single    1.529  0.020  1.529
 VHJ  O26  C24  double    1.221  0.020  1.221
 VHJ  C20  C19  single    1.519  0.020  1.519
 VHJ  C20  C24  single    1.520  0.020  1.520
 VHJ  C20  C21  single    1.529  0.020  1.529
 VHJ  C24  N23  single    1.344  0.020  1.344
 VHJ  C21  C22  single    1.528  0.020  1.528
 VHJ  N23  C22  single    1.448  0.020  1.448
 VHJ  C1   H1   single    0.930  0.020  1.080
 VHJ  C10  H2   single    0.930  0.020  1.080
 VHJ  C11  H3   single    0.970  0.020  1.090
 VHJ  C13  H4   single    0.930  0.020  1.080
 VHJ  C14  H5   single    0.970  0.020  1.090
 VHJ  C16  H6   single    0.930  0.020  1.080
 VHJ  C17  H7   single    0.970  0.020  1.090
 VHJ  C18  H8   single    0.930  0.020  1.080
 VHJ  C19  H9   single    0.970  0.020  1.090
 VHJ  C19  H10  single    0.970  0.020  1.090
 VHJ  C2   H11  single    0.930  0.020  1.080
 VHJ  C20  H12  single    0.970  0.020  1.090
 VHJ  C21  H13  single    0.970  0.020  1.090
 VHJ  C21  H14  single    0.970  0.020  1.090
 VHJ  C22  H15  single    0.970  0.020  1.090
 VHJ  C23  H16  single    0.930  0.020  1.080
 VHJ  C25  H17  single    0.970  0.020  1.090
 VHJ  C25  H18  single    0.970  0.020  1.090
 VHJ  C3   H19  single    0.930  0.020  1.080
 VHJ  C30  H20  single    0.970  0.020  1.090
 VHJ  C31  H21  single    0.970  0.020  1.090
 VHJ  C31  H22  single    0.970  0.020  1.090
 VHJ  C31  H23  single    0.970  0.020  1.090
 VHJ  C32  H24  single    0.970  0.020  1.090
 VHJ  C32  H25  single    0.970  0.020  1.090
 VHJ  C32  H26  single    0.970  0.020  1.090
 VHJ  C34  H27  single    0.970  0.020  1.090
 VHJ  C34  H28  single    0.970  0.020  1.090
 VHJ  C5   H29  single    0.930  0.020  1.080
 VHJ  C6   H30  single    0.930  0.020  1.080
 VHJ  C7   H31  single    0.970  0.020  1.090
 VHJ  C7   H32  single    0.970  0.020  1.090
 VHJ  N10  H33  single    0.890  0.020  1.040
 VHJ  N13  H34  single    0.860  0.020  1.020
 VHJ  N16  H35  single    0.860  0.020  1.020
 VHJ  O1   H36  single    0.850  0.020  0.980
 VHJ  C22  H37  single    0.970  0.020  1.090
 VHJ  N23  H38  single    0.860  0.020  1.020

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
 VHJ  H1   C1   C6   120.20  3.000
 VHJ  H1   C1   C2   120.07  3.000
 VHJ  C6   C1   C2   119.73  3.000
 VHJ  H2   C10  C8   119.39  3.000
 VHJ  H2   C10  C13  119.47  3.000
 VHJ  C8   C10  C13  121.14  3.000
 VHJ  H3   C11  N10  109.25  3.000
 VHJ  H3   C11  C30  108.02  3.000
 VHJ  N10  C11  C30  109.70  3.000
 VHJ  H3   C11  C12  109.74  3.000
 VHJ  C30  C11  C12  110.71  3.000
 VHJ  N10  C11  C12  109.39  3.000
 VHJ  O33  C12  N13  122.86  3.000
 VHJ  O33  C12  C11  121.11  3.000
 VHJ  N13  C12  C11  116.03  3.000
 VHJ  H4   C13  C16  120.16  3.000
 VHJ  H4   C13  C10  119.79  3.000
 VHJ  C16  C13  C10  120.04  3.000
 VHJ  H5   C14  N13  108.61  3.000
 VHJ  H5   C14  C34  109.10  3.000
 VHJ  N13  C14  C34  110.65  3.000
 VHJ  H5   C14  C15  109.51  3.000
 VHJ  N13  C14  C15  109.67  3.000
 VHJ  C34  C14  C15  109.28  3.000
 VHJ  O38  C15  N16  124.61  3.000
 VHJ  O38  C15  C14  120.51  3.000
 VHJ  N16  C15  C14  114.87  3.000
 VHJ  H6   C16  C18  120.33  3.000
 VHJ  H6   C16  C13  120.33  3.000
 VHJ  C18  C16  C13  119.34  3.000
 VHJ  H7   C17  N16  107.16  3.000
 VHJ  H7   C17  C25  108.53  3.000
 VHJ  N16  C17  C25  108.35  3.000
 VHJ  H7   C17  C19  109.39  3.000
 VHJ  C25  C17  C19  112.71  3.000
 VHJ  N16  C17  C19  110.53  3.000
 VHJ  H8   C18  C23  119.42  3.000
 VHJ  H8   C18  C16  120.11  3.000
 VHJ  C23  C18  C16  120.46  3.000
 VHJ  H10  C19  H9   106.69  3.000
 VHJ  H10  C19  C20  109.64  3.000
 VHJ  H9   C19  C20  109.71  3.000
 VHJ  H10  C19  C17  108.84  3.000
 VHJ  H9   C19  C17  109.13  3.000
 VHJ  C20  C19  C17  112.63  3.000
 VHJ  H11  C2   C3   119.85  3.000
 VHJ  H11  C2   C1   120.08  3.000
 VHJ  C3   C2   C1   120.06  3.000
 VHJ  H12  C20  C24  105.65  3.000
 VHJ  H12  C20  C21  109.18  3.000
 VHJ  C24  C20  C21  102.94  3.000
 VHJ  H12  C20  C19  109.29  3.000
 VHJ  C21  C20  C19  115.76  3.000
 VHJ  C24  C20  C19  113.42  3.000
 VHJ  H14  C21  H13  107.64  3.000
 VHJ  H14  C21  C22  112.54  3.000
 VHJ  H13  C21  C22  109.74  3.000
 VHJ  H14  C21  C20  113.59  3.000
 VHJ  H13  C21  C20  109.79  3.000
 VHJ  C22  C21  C20  103.48  3.000
 VHJ  H37  C22  H15  107.88  3.000
 VHJ  H37  C22  N23  111.20  3.000
 VHJ  H15  C22  N23  111.20  3.000
 VHJ  H37  C22  C21  111.59  3.000
 VHJ  H15  C22  C21  112.93  3.000
 VHJ  N23  C22  C21  102.04  3.000
 VHJ  H16  C23  C8   120.86  3.000
 VHJ  H16  C23  C18  118.42  3.000
 VHJ  C8   C23  C18  120.72  3.000
 VHJ  O26  C24  N23  126.12  3.000
 VHJ  N23  C24  C20  107.43  3.000
 VHJ  O26  C24  C20  126.44  3.000
 VHJ  H18  C25  H17  107.09  3.000
 VHJ  H18  C25  O1   111.79  3.000
 VHJ  H17  C25  O1   111.74  3.000
 VHJ  H18  C25  C17  108.38  3.000
 VHJ  H17  C25  C17  108.87  3.000
 VHJ  O1   C25  C17  108.87  3.000
 VHJ  H19  C3   C4   119.88  3.000
 VHJ  H19  C3   C2   119.56  3.000
 VHJ  C4   C3   C2   120.56  3.000
 VHJ  H20  C30  C32  108.26  3.000
 VHJ  H20  C30  C31  108.80  3.000
 VHJ  C32  C30  C31  110.00  3.000
 VHJ  H20  C30  C11  107.53  3.000
 VHJ  C32  C30  C11  111.47  3.000
 VHJ  C31  C30  C11  110.67  3.000
 VHJ  H23  C31  H22  107.78  3.000
 VHJ  H23  C31  H21  107.38  3.000
 VHJ  H22  C31  H21  107.70  3.000
 VHJ  H23  C31  C30  112.94  3.000
 VHJ  H22  C31  C30  110.69  3.000
 VHJ  H21  C31  C30  110.15  3.000
 VHJ  H26  C32  H25  107.72  3.000
 VHJ  H26  C32  H24  107.52  3.000
 VHJ  H25  C32  H24  107.31  3.000
 VHJ  H26  C32  C30  111.19  3.000
 VHJ  H25  C32  C30  113.02  3.000
 VHJ  H24  C32  C30  109.86  3.000
 VHJ  H28  C34  H27  105.84  3.000
 VHJ  H28  C34  C8   109.13  3.000
 VHJ  H27  C34  C8   109.04  3.000
 VHJ  H28  C34  C14  109.33  3.000
 VHJ  H27  C34  C14  107.63  3.000
 VHJ  C8   C34  C14  115.44  3.000
 VHJ  C7   C4   C5   121.03  3.000
 VHJ  C5   C4   C3   119.01  3.000
 VHJ  C7   C4   C3   119.97  3.000
 VHJ  H29  C5   C6   119.79  3.000
 VHJ  H29  C5   C4   119.62  3.000
 VHJ  C6   C5   C4   120.59  3.000
 VHJ  H30  C6   C5   119.82  3.000
 VHJ  H30  C6   C1   120.13  3.000
 VHJ  C5   C6   C1   120.05  3.000
 VHJ  H32  C7   H31  107.99  3.000
 VHJ  H32  C7   O8   110.75  3.000
 VHJ  H31  C7   O8   104.29  3.000
 VHJ  H32  C7   C4   111.07  3.000
 VHJ  H31  C7   C4   110.56  3.000
 VHJ  O8   C7   C4   111.92  3.000
 VHJ  C34  C8   C23  123.24  3.000
 VHJ  C34  C8   C10  118.46  3.000
 VHJ  C23  C8   C10  118.29  3.000
 VHJ  O8   C9   O29  124.45  3.000
 VHJ  O29  C9   N10  124.34  3.000
 VHJ  O8   C9   N10  111.22  3.000
 VHJ  H33  N10  C9   118.44  3.000
 VHJ  H33  N10  C11  118.28  3.000
 VHJ  C9   N10  C11  120.21  3.000
 VHJ  H34  N13  C14  118.76  3.000
 VHJ  H34  N13  C12  119.43  3.000
 VHJ  C14  N13  C12  121.76  3.000
 VHJ  H35  N16  C17  116.90  3.000
 VHJ  H35  N16  C15  117.71  3.000
 VHJ  C17  N16  C15  124.99  3.000
 VHJ  H38  N23  C24  122.07  3.000
 VHJ  H38  N23  C22  122.74  3.000
 VHJ  C24  N23  C22  114.39  3.000
 VHJ  C9   O8   C7   116.79  3.000
 VHJ  H36  O1   C25  108.19  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
 VHJ  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 VHJ  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 VHJ  CONST_03  C18  C16  C13  C10    0.00   0.0  0
 VHJ  CONST_04  C18  C23  C8   C10    0.00   0.0  0
 VHJ  CONST_05  C23  C18  C16  C13    0.00   0.0  0
 VHJ  CONST_06  C23  C8   C10  C13    0.00   0.0  0
 VHJ  CONST_07  C8   C23  C18  C16    0.00   0.0  0
 VHJ  CONST_08  C8   C10  C13  C16    0.00   0.0  0
 VHJ  CONST_09  C5   C4   C3   C2     0.00   0.0  0
 VHJ  CONST_10  C5   C6   C1   C2     0.00   0.0  0
 VHJ  CONST_11  C6   C5   C4   C3     0.00   0.0  0
 VHJ  CONST_12  C6   C1   C2   C3     0.00   0.0  0
 VHJ  CONST_13  C22  N23  C24  C20    0.00   0.0  0
 VHJ  CONST_14  C34  C8   C10  C13  180.00   0.0  0
 VHJ  CONST_15  C34  C8   C23  C18  180.00   0.0  0
 VHJ  CONST_16  C7   C4   C3   C2   180.00   0.0  0
 VHJ  CONST_17  C7   C4   C5   C6   180.00   0.0  0
 VHJ  CONST_18  O26  C24  N23  C22  180.00   0.0  0
 VHJ  CONST_19  H29  C5   C6   C1   180.00   0.0  0
 VHJ  CONST_20  H19  C3   C2   C1   180.00   0.0  0
 VHJ  CONST_21  H6   C16  C13  C10  180.00   0.0  0
 VHJ  CONST_22  H16  C23  C8   C10  180.00   0.0  0
 VHJ  CONST_23  H8   C18  C16  C13  180.00   0.0  0
 VHJ  CONST_24  H2   C10  C13  C16  180.00   0.0  0
 VHJ  CONST_25  H4   C13  C16  C18  180.00   0.0  0
 VHJ  CONST_26  H30  C6   C1   C2   180.00   0.0  0
 VHJ  CONST_27  H1   C1   C2   C3   180.00   0.0  0
 VHJ  CONST_28  H11  C2   C3   C4   180.00   0.0  0
 VHJ  CONST_29  H38  N23  C24  C20  180.00   0.0  0
 VHJ  CONST_30  C14  N13  C12  C11  180.00   0.0  0
 VHJ  CONST_31  O33  C12  N13  C14    0.00   0.0  0
 VHJ  CONST_32  C17  N16  C15  C14  180.00   0.0  0
 VHJ  CONST_33  O38  C15  N16  C17    0.00   0.0  0
 VHJ  CONST_34  H34  N13  C12  C11    0.00   0.0  0
 VHJ  CONST_35  H35  N16  C15  C14    0.00   0.0  0
 VHJ  Var_01    N23  C22  C21  C20   29.68  30.0  1
 VHJ  Var_02    C24  N23  C22  C21  -20.29  30.0  1
 VHJ  Var_03    C14  C34  C8   C10  161.17  30.0  2
 VHJ  Var_04    O8   C7   C4   C3   -64.90  30.0  2
 VHJ  Var_05    O8   C9   N10  C11  170.91  30.0  1
 VHJ  Var_06    H21  C31  C30  C11  177.68  30.0  3
 VHJ  Var_07    H24  C32  C30  C11  175.45  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
 VHJ  chir_01  C11  N10  C12  C30  positiv
 VHJ  chir_02  C14  N13  C15  C34  positiv
 VHJ  chir_03  C17  N16  C25  C19  positiv
 VHJ  chir_04  C20  C19  C24  C21  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
 VHJ  plan-1  C10  0.020
 VHJ  plan-1  C13  0.020
 VHJ  plan-1  C16  0.020
 VHJ  plan-1  C18  0.020
 VHJ  plan-1  C23  0.020
 VHJ  plan-1  C34  0.020
 VHJ  plan-1  C8   0.020
 VHJ  plan-1  H4   0.020
 VHJ  plan-1  H6   0.020
 VHJ  plan-1  H8   0.020
 VHJ  plan-1  H16  0.020
 VHJ  plan-1  H2   0.020
 VHJ  plan-2  C1   0.020
 VHJ  plan-2  C2   0.020
 VHJ  plan-2  C3   0.020
 VHJ  plan-2  C4   0.020
 VHJ  plan-2  C5   0.020
 VHJ  plan-2  C6   0.020
 VHJ  plan-2  C7   0.020
 VHJ  plan-2  H1   0.020
 VHJ  plan-2  H11  0.020
 VHJ  plan-2  H19  0.020
 VHJ  plan-2  H29  0.020
 VHJ  plan-2  H30  0.020
 VHJ  plan-3  C14  0.020
 VHJ  plan-3  C15  0.020
 VHJ  plan-3  C17  0.020
 VHJ  plan-3  N16  0.020
 VHJ  plan-3  O38  0.020
 VHJ  plan-3  H35  0.020
 VHJ  plan-4  C11  0.020
 VHJ  plan-4  C12  0.020
 VHJ  plan-4  C14  0.020
 VHJ  plan-4  N13  0.020
 VHJ  plan-4  O33  0.020
 VHJ  plan-4  H34  0.020
 VHJ  plan-5  C20  0.020
 VHJ  plan-5  C22  0.020
 VHJ  plan-5  C24  0.020
 VHJ  plan-5  N23  0.020
 VHJ  plan-5  O26  0.020
 VHJ  plan-5  H38  0.020
 VHJ  plan-6  C9   0.020
 VHJ  plan-6  N10  0.020
 VHJ  plan-6  O29  0.020
 VHJ  plan-6  O8   0.020

