# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 22:36:32 2022
#   Inital geometry file: a 134 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
#
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
 V52  V52  "1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one"
  ligand  56  33  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V52
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
 V52  C1   C   CH2   0  -0.599   -6.1053   -5.7517   -5.9137
 V52  C2   C   C     0   0.568   -7.3224   -6.5954   -6.2455
 V52  C3   C   CH2   0  -0.315   -6.6817   -6.5102   -8.6614
 V52  C7   C   CR66  0   0.265   -8.7092   -9.3459  -13.1781
 V52  C8   C   CR16  0  -0.410   -9.4326  -10.2960  -13.9181
 V52  C9   C   CR6   0   0.085   -9.9592  -11.4195  -13.3298
 V52  C10  C   CR6   0  -0.270   -9.7657  -11.6021  -11.9494
 V52  C11  C   CR6   0   0.499   -9.0876  -10.6739  -11.1853
 V52  C12  C   CH2   0  -0.234   -9.3544   -9.8079   -9.0522
 V52  C13  C   CH1   0  -0.121   -8.1579   -8.9724   -8.6860
 V52  C14  C   CH2   0  -0.291   -8.6499   -7.7144   -7.9563
 V52  C15  C   CR6   0   0.035  -10.6918  -12.4064  -14.1532
 V52  C16  C   CR6   0   0.035  -12.0507  -12.5900  -14.0785
 V52  C19  C   CR56  0   0.236  -10.6028  -14.1465  -15.9099
 V52  C20  C   CR56  0  -0.087   -9.9596  -13.1883  -15.0813
 V52  C21  C   CR15  0  -0.050   -8.6179  -13.2798  -15.4368
 V52  C22  C   CH3   0  -0.741  -12.9254  -11.8097  -13.1417
 V52  CL   CL  CL    0  -0.090  -10.3878  -13.0097  -11.1708
 V52  C6   C   CR66  0  -0.143   -8.5343   -9.5199  -11.7830
 V52  O1   O   O2    0  -0.458   -8.9847  -10.9065   -9.8683
 V52  N1   N   NT    0  -0.498   -7.3262   -8.5866   -9.8208
 V52  C4   C   CH2   0  -0.327   -6.2061   -7.7697   -9.3697
 V52  N    N   NT    0  -0.469   -7.5462   -6.8732   -7.5553
 V52  O    O   O     0  -0.491   -8.0738   -6.9970   -5.3691
 V52  C    C   CH3   0  -0.649   -5.9788   -5.4460   -4.4311
 V52  N4   N   N     0  -0.458   -8.1715   -8.2994  -13.8553
 V52  C23  C   CR16  0   0.044   -7.4326   -7.4943  -13.1516
 V52  N5   N   N     0  -0.476   -7.1671   -7.5645  -11.8460
 V52  C5   C   CR6   0   0.564   -7.7003   -8.5355  -11.1250
 V52  N2   N   NR15  0  -0.404   -8.5663  -14.2197  -16.3851
 V52  N3   N   N     0  -0.310   -9.7274  -14.7688  -16.7041
 V52  C18  C   CR16  0  -0.292  -12.0010  -14.3293  -15.8177
 V52  C17  C   CR16  0  -0.286  -12.6805  -13.5576  -14.9220
 V52  H1   H   HCH2  0   0.267   -5.2058   -6.2702   -6.2586
 V52  H2   H   HCH2  0   0.267   -6.1458   -4.8196   -6.4835
 V52  H3   H   HCH2  0   0.281   -5.8214   -5.9423   -8.3199
 V52  H4   H   HCH2  0   0.257   -7.2326   -5.8772   -9.3638
 V52  H5   H   HCR6  0   0.262   -9.5616  -10.1265  -14.9791
 V52  H6   H   HCH2  0   0.252  -10.1260   -9.2076   -9.5455
 V52  H7   H   HCH2  0   0.288   -9.7886  -10.2150   -8.1387
 V52  H8   H   HCH1  0   0.277   -7.5196   -9.5438   -8.0040
 V52  H9   H   HCH2  0   0.255   -9.3101   -7.1550   -8.6289
 V52  H10  H   HCH2  0   0.280   -9.2269   -8.0019   -7.0804
 V52  H11  H   HCR5  0   0.293   -7.7368  -12.7629  -15.0944
 V52  H12  H   HCH3  0   0.247  -13.2572  -12.4302  -12.3068
 V52  H13  H   HCH3  0   0.245  -12.4218  -10.9392  -12.7253
 V52  H14  H   HCH3  0   0.249  -13.8218  -11.4603  -13.6553
 V52  H15  H   HCH2  0   0.266   -5.6235   -8.3767   -8.6704
 V52  H16  H   HCH2  0   0.281   -5.5676   -7.5128  -10.2083
 V52  H17  H   HCH3  0   0.231   -5.0892   -4.8419   -4.2560
 V52  H18  H   HCH3  0   0.227   -6.8368   -4.8889   -4.0573
 V52  H19  H   HCH3  0   0.227   -5.8843   -6.3547   -3.8382
 V52  H20  H   HCR6  0   0.252   -6.9775   -6.6582  -13.6736
 V52  H21  H   HNR5  0   0.429   -7.7311  -14.5280  -16.8616
 V52  H22  H   HCR6  0   0.257  -12.5133  -15.0507  -16.4409
 V52  H23  H   HCR6  0   0.250  -13.7550  -13.6718  -14.8385

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
 V52  N3   N2   aromatic  1.323  0.020  1.323
 V52  N3   C19  aromatic  1.336  0.020  1.336
 V52  N2   C21  aromatic  1.336  0.020  1.336
 V52  C18  C19  aromatic  1.413  0.020  1.413
 V52  C18  C17  aromatic  1.364  0.020  1.364
 V52  C19  C20  aromatic  1.421  0.020  1.421
 V52  C17  C16  aromatic  1.430  0.020  1.430
 V52  C21  C20  aromatic  1.391  0.020  1.391
 V52  C20  C15  aromatic  1.417  0.020  1.417
 V52  C16  C15  aromatic  1.373  0.020  1.373
 V52  C16  C22  single    1.501  0.020  1.501
 V52  C15  C9   single    1.479  0.020  1.479
 V52  C8   C9   aromatic  1.373  0.020  1.373
 V52  C8   C7   aromatic  1.405  0.020  1.405
 V52  N4   C7   aromatic  1.358  0.020  1.358
 V52  N4   C23  aromatic  1.300  0.020  1.300
 V52  C9   C10  aromatic  1.406  0.020  1.406
 V52  C7   C6   aromatic  1.417  0.020  1.417
 V52  C23  N5   aromatic  1.334  0.020  1.334
 V52  C10  C11  aromatic  1.380  0.020  1.380
 V52  C10  CL   single    1.725  0.020  1.725
 V52  N5   C5   aromatic  1.322  0.020  1.322
 V52  C6   C5   aromatic  1.448  0.020  1.448
 V52  C6   C11  aromatic  1.412  0.020  1.412
 V52  C5   N1   single    1.358  0.020  1.358
 V52  C11  O1   single    1.341  0.020  1.341
 V52  N1   C4   single    1.458  0.020  1.458
 V52  N1   C13  single    1.459  0.020  1.459
 V52  O1   C12  single    1.418  0.020  1.418
 V52  C4   C3   single    1.521  0.020  1.521
 V52  C12  C13  single    1.505  0.020  1.505
 V52  C13  C14  single    1.535  0.020  1.535
 V52  C3   N    single    1.450  0.020  1.450
 V52  C14  N    single    1.444  0.020  1.444
 V52  N    C2   single    1.358  0.020  1.358
 V52  C2   C1   single    1.518  0.020  1.518
 V52  C2   O    double    1.222  0.020  1.222
 V52  C1   C    single    1.519  0.020  1.519
 V52  C1   H1   single    0.970  0.020  1.090
 V52  C1   H2   single    0.970  0.020  1.090
 V52  C3   H3   single    0.970  0.020  1.090
 V52  C3   H4   single    0.970  0.020  1.090
 V52  C8   H5   single    0.930  0.020  1.080
 V52  C12  H6   single    0.970  0.020  1.090
 V52  C12  H7   single    0.970  0.020  1.090
 V52  C13  H8   single    0.970  0.020  1.090
 V52  C14  H9   single    0.970  0.020  1.090
 V52  C14  H10  single    0.970  0.020  1.090
 V52  C21  H11  single    0.930  0.020  1.080
 V52  C22  H12  single    0.970  0.020  1.090
 V52  C22  H13  single    0.970  0.020  1.090
 V52  C22  H14  single    0.970  0.020  1.090
 V52  C4   H15  single    0.970  0.020  1.090
 V52  C4   H16  single    0.970  0.020  1.090
 V52  C    H17  single    0.970  0.020  1.090
 V52  C    H18  single    0.970  0.020  1.090
 V52  C    H19  single    0.970  0.020  1.090
 V52  C23  H20  single    0.930  0.020  1.080
 V52  N2   H21  single    0.860  0.020  1.020
 V52  C18  H22  single    0.930  0.020  1.080
 V52  C17  H23  single    0.930  0.020  1.080

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
 V52  H2   C1   H1   105.68  3.000
 V52  H2   C1   C    109.89  3.000
 V52  H1   C1   C    109.55  3.000
 V52  H2   C1   C2   109.29  3.000
 V52  H1   C1   C2   109.09  3.000
 V52  C    C1   C2   113.08  3.000
 V52  O    C2   N    121.55  3.000
 V52  O    C2   C1   121.26  3.000
 V52  N    C2   C1   117.19  3.000
 V52  H4   C3   H3   107.35  3.000
 V52  H4   C3   N    109.53  3.000
 V52  H3   C3   N    111.31  3.000
 V52  H4   C3   C4   109.72  3.000
 V52  H3   C3   C4   109.37  3.000
 V52  N    C3   C4   109.53  3.000
 V52  N4   C7   C6   122.48  3.000
 V52  C6   C7   C8   119.95  3.000
 V52  N4   C7   C8   117.55  3.000
 V52  H5   C8   C9   120.17  3.000
 V52  H5   C8   C7   118.15  3.000
 V52  C9   C8   C7   121.68  3.000
 V52  C15  C9   C10  121.87  3.000
 V52  C10  C9   C8   118.30  3.000
 V52  C15  C9   C8   119.82  3.000
 V52  CL   C10  C11  118.43  3.000
 V52  CL   C10  C9   119.98  3.000
 V52  C11  C10  C9   121.59  3.000
 V52  O1   C11  C6   121.81  3.000
 V52  O1   C11  C10  117.69  3.000
 V52  C6   C11  C10  120.50  3.000
 V52  H7   C12  H6   107.55  3.000
 V52  H7   C12  O1   107.27  3.000
 V52  H6   C12  O1   110.45  3.000
 V52  H7   C12  C13  108.67  3.000
 V52  H6   C12  C13  111.45  3.000
 V52  O1   C12  C13  111.29  3.000
 V52  H8   C13  N1   106.87  3.000
 V52  H8   C13  C14  108.56  3.000
 V52  N1   C13  C14  109.61  3.000
 V52  H8   C13  C12  108.99  3.000
 V52  C14  C13  C12  108.41  3.000
 V52  N1   C13  C12  114.26  3.000
 V52  H10  C14  H9   108.04  3.000
 V52  H10  C14  N    109.62  3.000
 V52  H9   C14  N    109.47  3.000
 V52  H10  C14  C13  109.65  3.000
 V52  H9   C14  C13  108.64  3.000
 V52  N    C14  C13  111.36  3.000
 V52  C20  C15  C16  118.23  3.000
 V52  C16  C15  C9   123.30  3.000
 V52  C20  C15  C9   118.46  3.000
 V52  C17  C16  C22  117.61  3.000
 V52  C22  C16  C15  122.77  3.000
 V52  C17  C16  C15  119.62  3.000
 V52  C18  C19  N3   128.83  3.000
 V52  C18  C19  C20  119.81  3.000
 V52  N3   C19  C20  111.37  3.000
 V52  C21  C20  C19  104.08  3.000
 V52  C21  C20  C15  134.58  3.000
 V52  C19  C20  C15  121.34  3.000
 V52  H11  C21  N2   122.11  3.000
 V52  H11  C21  C20  132.53  3.000
 V52  N2   C21  C20  105.36  3.000
 V52  H14  C22  H13  107.71  3.000
 V52  H14  C22  H12  107.00  3.000
 V52  H13  C22  H12  107.61  3.000
 V52  H14  C22  C16  110.59  3.000
 V52  H13  C22  C16  112.64  3.000
 V52  H12  C22  C16  111.04  3.000
 V52  C5   C6   C11  126.06  3.000
 V52  C11  C6   C7   117.95  3.000
 V52  C5   C6   C7   115.78  3.000
 V52  C12  O1   C11  114.26  3.000
 V52  C5   N1   C4   119.20  3.000
 V52  C4   N1   C13  110.21  3.000
 V52  C5   N1   C13  126.87  3.000
 V52  H16  C4   H15  108.19  3.000
 V52  H16  C4   N1   110.23  3.000
 V52  H15  C4   N1   107.22  3.000
 V52  H16  C4   C3   110.35  3.000
 V52  H15  C4   C3   109.16  3.000
 V52  N1   C4   C3   111.58  3.000
 V52  C14  N    C3   112.93  3.000
 V52  C14  N    C2   120.86  3.000
 V52  C3   N    C2   125.90  3.000
 V52  H19  C    H18  107.95  3.000
 V52  H19  C    H17  107.72  3.000
 V52  H18  C    H17  107.73  3.000
 V52  H19  C    C1   111.75  3.000
 V52  H18  C    C1   111.86  3.000
 V52  H17  C    C1   109.66  3.000
 V52  C23  N4   C7   115.63  3.000
 V52  H20  C23  N5   115.31  3.000
 V52  H20  C23  N4   117.07  3.000
 V52  N5   C23  N4   127.62  3.000
 V52  C5   N5   C23  119.48  3.000
 V52  N5   C5   N1   116.13  3.000
 V52  N1   C5   C6   124.72  3.000
 V52  N5   C5   C6   118.93  3.000
 V52  H21  N2   N3   119.03  3.000
 V52  H21  N2   C21  125.56  3.000
 V52  N3   N2   C21  115.41  3.000
 V52  N2   N3   C19  103.79  3.000
 V52  H22  C18  C17  121.30  3.000
 V52  H22  C18  C19  121.13  3.000
 V52  C17  C18  C19  117.57  3.000
 V52  H23  C17  C18  119.02  3.000
 V52  H23  C17  C16  117.55  3.000
 V52  C18  C17  C16  123.43  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
 V52  CONST_01  C15  C9   C8   C7    180.00   0.0  0
 V52  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 V52  CONST_03  N5   C23  N4   C7      0.00   0.0  0
 V52  CONST_04  N5   C5   C6   C7      0.00   0.0  0
 V52  CONST_05  C10  C11  C6   C7      0.00   0.0  0
 V52  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 V52  CONST_09  C23  N4   C7   C8    180.00   0.0  0
 V52  CONST_10  C5   C6   C7   C8    180.00   0.0  0
 V52  CONST_11  C11  C6   C7   C8      0.00   0.0  0
 V52  CONST_12  C19  C20  C15  C9    180.00   0.0  0
 V52  CONST_13  C21  C20  C15  C9      0.00   0.0  0
 V52  CONST_14  C17  C16  C15  C9    180.00   0.0  0
 V52  CONST_15  N4   C7   C8   C9    180.00   0.0  0
 V52  CONST_16  C6   C7   C8   C9      0.00   0.0  0
 V52  CONST_17  C6   C11  C10  C9      0.00   0.0  0
 V52  CONST_20  C5   C6   C11  C10   180.00   0.0  0
 V52  CONST_21  C15  C9   C10  C11   180.00   0.0  0
 V52  CONST_22  N4   C7   C6   C11   180.00   0.0  0
 V52  CONST_23  N5   C5   C6   C11   180.00   0.0  0
 V52  CONST_24  N3   C19  C20  C15   180.00   0.0  0
 V52  CONST_25  C18  C19  C20  C15     0.00   0.0  0
 V52  CONST_26  N2   C21  C20  C15   180.00   0.0  0
 V52  CONST_27  C18  C17  C16  C15     0.00   0.0  0
 V52  CONST_28  C19  C18  C17  C16     0.00   0.0  0
 V52  CONST_29  C19  C20  C15  C16     0.00   0.0  0
 V52  CONST_30  C21  C20  C15  C16   180.00   0.0  0
 V52  CONST_31  C21  N2   N3   C19     0.00   0.0  0
 V52  CONST_32  N2   C21  C20  C19     0.00   0.0  0
 V52  CONST_33  N2   N3   C19  C20     0.00   0.0  0
 V52  CONST_34  C17  C18  C19  C20     0.00   0.0  0
 V52  CONST_35  N3   N2   C21  C20     0.00   0.0  0
 V52  CONST_36  C17  C16  C15  C20     0.00   0.0  0
 V52  CONST_37  N3   C19  C20  C21     0.00   0.0  0
 V52  CONST_38  C18  C19  C20  C21   180.00   0.0  0
 V52  CONST_39  C23  N4   C7   C6      0.00   0.0  0
 V52  CONST_40  C23  N5   C5   C6      0.00   0.0  0
 V52  CONST_41  C5   C6   C7   N4      0.00   0.0  0
 V52  CONST_42  C5   N5   C23  N4      0.00   0.0  0
 V52  CONST_43  C18  C19  N3   N2    180.00   0.0  0
 V52  CONST_44  C17  C18  C19  N3    180.00   0.0  0
 V52  CONST_45  CL   C10  C9   C8    180.00   0.0  0
 V52  CONST_46  C22  C16  C15  C9      0.00   0.0  0
 V52  CONST_47  CL   C10  C9   C15     0.00   0.0  0
 V52  CONST_48  C22  C16  C15  C20   180.00   0.0  0
 V52  CONST_49  C18  C17  C16  C22   180.00   0.0  0
 V52  CONST_50  C6   C11  C10  CL    180.00   0.0  0
 V52  CONST_51  O1   C11  C10  CL      0.00   0.0  0
 V52  CONST_52  H20  C23  N4   C7    180.00   0.0  0
 V52  CONST_53  H5   C8   C9   C10   180.00   0.0  0
 V52  CONST_54  H11  C21  C20  C15     0.00   0.0  0
 V52  CONST_55  H23  C17  C16  C15   180.00   0.0  0
 V52  CONST_56  H5   C8   C9   C15     0.00   0.0  0
 V52  CONST_57  H22  C18  C17  C16   180.00   0.0  0
 V52  CONST_58  H21  N2   N3   C19   180.00   0.0  0
 V52  CONST_59  H23  C17  C18  C19   180.00   0.0  0
 V52  CONST_60  H11  C21  C20  C19   180.00   0.0  0
 V52  CONST_61  H22  C18  C19  C20   180.00   0.0  0
 V52  CONST_62  H21  N2   C21  C20   180.00   0.0  0
 V52  CONST_63  H5   C8   C7   C6    180.00   0.0  0
 V52  CONST_64  H5   C8   C7   N4      0.00   0.0  0
 V52  CONST_65  H20  C23  N5   C5    180.00   0.0  0
 V52  CONST_66  H11  C21  N2   N3    180.00   0.0  0
 V52  CONST_67  H22  C18  C19  N3      0.00   0.0  0
 V52  CONST_68  C3   N    C2   C1      0.00   0.0  0
 V52  CONST_69  C14  N    C2   C1    180.00   0.0  0
 V52  CONST_70  O    C2   N    C3    180.00   0.0  0
 V52  CONST_71  O    C2   N    C14     0.00   0.0  0
 V52  Var_01    C5   N1   C4   C3    100.69  30.0  1
 V52  Var_02    C13  N1   C4   C3    -59.08  30.0  1
 V52  Var_03    C13  C14  N    C3     55.13  30.0  1
 V52  Var_04    C12  O1   C11  C10  -130.17  30.0  1
 V52  Var_05    C13  C12  O1   C11   -93.68  30.0  1
 V52  Var_06    C6   C11  O1   C12    49.42  30.0  1
 V52  Var_07    N5   C5   N1   C13   144.45  30.0  1
 V52  Var_08    C6   C5   N1   C13   -40.98  30.0  1
 V52  Var_09    C4   C3   N    C14   -54.61  30.0  1
 V52  Var_10    C4   N1   C5   C6    162.95  30.0  1
 V52  Var_11    N    C3   C4   N1     56.38  30.0  1
 V52  Var_12    N5   C5   N1   C4    -11.62  30.0  1
 V52  Var_13    C4   C3   N    C2    119.09  30.0  1
 V52  Var_14    C13  C14  N    C2   -118.92  30.0  1
 V52  Var_15    H9   C14  N    C3    -65.02  30.0  1
 V52  Var_16    H10  C14  N    C3    176.64  30.0  1
 V52  Var_17    H6   C12  O1   C11    30.65  30.0  1
 V52  Var_18    H7   C12  O1   C11   147.58  30.0  1
 V52  Var_19    H15  C4   N1   C13    60.40  30.0  1
 V52  Var_20    H16  C4   N1   C13   177.95  30.0  1
 V52  Var_21    H3   C3   N    C14  -175.67  30.0  1
 V52  Var_22    H4   C3   N    C14    65.77  30.0  1
 V52  Var_23    H3   C3   C4   N1    178.61  30.0  1
 V52  Var_24    H4   C3   C4   N1    -63.88  30.0  1
 V52  Var_25    H15  C4   C3   N     -61.94  30.0  1
 V52  Var_26    H16  C4   C3   N     179.29  30.0  1
 V52  Var_27    H15  C4   N1   C5   -139.84  30.0  1
 V52  Var_28    H16  C4   N1   C5    -22.29  30.0  1
 V52  Var_29    H3   C3   N    C2     -1.98  30.0  1
 V52  Var_30    H4   C3   N    C2   -120.54  30.0  1
 V52  Var_31    H9   C14  N    C2    120.93  30.0  1
 V52  Var_32    H10  C14  N    C2      2.59  30.0  1
 V52  Var_33    H12  C22  C16  C15  -106.58  30.0  2
 V52  Var_34    H13  C22  C16  C15    14.20  30.0  2
 V52  Var_35    H14  C22  C16  C15   134.79  30.0  2
 V52  Var_36    H12  C22  C16  C17    73.59  30.0  2
 V52  Var_37    H13  C22  C16  C17  -165.64  30.0  2
 V52  Var_38    H14  C22  C16  C17   -45.05  30.0  2
 V52  Var_39    C    C1   C2   N     177.42  30.0  3
 V52  Var_40    H1   C1   C2   N     -60.42  30.0  3
 V52  Var_41    H2   C1   C2   N      54.67  30.0  3
 V52  Var_42    C    C1   C2   O      -1.98  30.0  3
 V52  Var_43    H17  C    C1   C2    179.88  30.0  3
 V52  Var_44    H18  C    C1   C2    -60.66  30.0  3
 V52  Var_45    H19  C    C1   C2     60.52  30.0  3
 V52  Var_46    H1   C1   C2   O     120.18  30.0  3
 V52  Var_47    H2   C1   C2   O    -124.73  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
 V52  chir_01  C13  N1  C12  C14  positiv

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
 V52  plan-1  C9   0.020
 V52  plan-1  C15  0.020
 V52  plan-1  C16  0.020
 V52  plan-1  C19  0.020
 V52  plan-1  C20  0.020
 V52  plan-1  C21  0.020
 V52  plan-1  C22  0.020
 V52  plan-1  N2   0.020
 V52  plan-1  N3   0.020
 V52  plan-1  C18  0.020
 V52  plan-1  C17  0.020
 V52  plan-1  H11  0.020
 V52  plan-1  H21  0.020
 V52  plan-1  H22  0.020
 V52  plan-1  H23  0.020
 V52  plan-2  C7   0.020
 V52  plan-2  C8   0.020
 V52  plan-2  C9   0.020
 V52  plan-2  C10  0.020
 V52  plan-2  C11  0.020
 V52  plan-2  C15  0.020
 V52  plan-2  CL   0.020
 V52  plan-2  C6   0.020
 V52  plan-2  O1   0.020
 V52  plan-2  N1   0.020
 V52  plan-2  N4   0.020
 V52  plan-2  C23  0.020
 V52  plan-2  N5   0.020
 V52  plan-2  C5   0.020
 V52  plan-2  H5   0.020
 V52  plan-2  H20  0.020
 V52  plan-3  C1   0.020
 V52  plan-3  C2   0.020
 V52  plan-3  C3   0.020
 V52  plan-3  C14  0.020
 V52  plan-3  N    0.020
 V52  plan-3  O    0.020

