# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:07:09 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: {3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N
#
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
 4Q4  4Q4  "{3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol"  ligand  55  29  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4Q4
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
 4Q4  C10   C   CH2   0  -0.331  24.9563  19.8113  2.0852
 4Q4  C13   C   CR15  0   0.066  28.8068  21.1928  3.6326
 4Q4  C15   C   CR15  0  -0.112  27.5297  21.8732  4.1620
 4Q4  C17   C   CR6   0   0.123  21.5268  21.1590  2.7007
 4Q4  C21   C   CR6   0   0.105  20.7165  20.1435  4.5897
 4Q4  C22   C   CR6   0   0.120  19.5661  20.0135  5.5132
 4Q4  C24   C   CR16  0  -0.237  17.2372  19.4539  5.8440
 4Q4  C26   C   CR6   0   0.023  18.5468  20.2153  7.6973
 4Q4  C28   C   CR6   0  -0.068  19.6554  20.3448  6.8646
 4Q4  C02   C   CR6   0   0.221  21.8767  19.3799  4.6935
 4Q4  C04   C   CR6   0   0.440  22.7751  20.5175  2.9066
 4Q4  C06   C   CH2   0  -0.354  24.3225  22.1253  1.9079
 4Q4  C07   C   CH2   0  -0.408  25.3370  22.5178  2.9784
 4Q4  C08   C   CR5   0  -0.150  26.5366  21.5747  3.0179
 4Q4  C09   C   CH2   0  -0.430  26.0233  20.1284  3.1269
 4Q4  C11   C   CH2   0  -0.134  27.4620  21.7414  1.8064
 4Q4  C14   C   CH3   0  -0.693  30.1150  21.7567  4.1434
 4Q4  C23   C   CR16  0  -0.295  18.3392  19.5819  5.0161
 4Q4  C25   C   CR16  0  -0.232  17.3384  19.7655  7.1904
 4Q4  N03   N   N     0  -0.423  22.8844  19.6030  3.8574
 4Q4  N05   N   NT    0  -0.483  23.8529  20.7560  2.0859
 4Q4  N16   N   NH2   0  -0.791  27.6246  23.2935  4.4459
 4Q4  N20   N   N     0  -0.361  20.5544  20.9767  3.5643
 4Q4  O12   O   O     0  -0.504  28.7467  21.3081  2.2126
 4Q4  O19   O   OH1   0  -0.658  19.8855  21.7808  1.1113
 4Q4  CL27  CL  CL    0  -0.096  18.6553  20.6264  9.3672
 4Q4  CL29  CL  CL    0  -0.089  21.1347  20.9568  7.5020
 4Q4  H1    H   HCH2  0   0.256  24.5717  18.8042  2.2332
 4Q4  H2    H   HCH2  0   0.245  25.3930  19.8345  1.0816
 4Q4  H3    H   HCR5  0   0.203  28.7680  20.1289  3.9046
 4Q4  H4    H   HCR5  0   0.241  27.2089  21.3822  5.0847
 4Q4  H5    H   HCR6  0   0.274  16.2941  19.1065  5.4449
 4Q4  H6    H   HCH3  0   0.258  22.5321  17.4242  5.2130
 4Q4  H7    H   HCH3  0   0.256  22.7407  18.6069  6.4943
 4Q4  H8    H   HCH3  0   0.245  21.1367  17.9649  6.1505
 4Q4  H9    H   HCH2  0   0.248  24.7606  22.2116  0.9090
 4Q4  H10   H   HCH2  0   0.262  23.4882  22.8228  1.9393
 4Q4  H11   H   HCH2  0   0.238  25.6577  23.5442  2.7932
 4Q4  H12   H   HCH2  0   0.232  24.8402  22.5184  3.9537
 4Q4  H13   H   HCH2  0   0.237  25.6031  19.9697  4.1238
 4Q4  H14   H   HCH2  0   0.244  26.8379  19.4088  3.0117
 4Q4  H15   H   HCH2  0   0.203  27.4946  22.7936  1.4892
 4Q4  H16   H   HCH2  0   0.221  27.1470  21.1581  0.9363
 4Q4  H17   H   HCH3  0   0.227  30.1750  21.6513  5.2279
 4Q4  H18   H   HCH3  0   0.237  30.9610  21.2173  3.7163
 4Q4  H19   H   HCH3  0   0.220  30.2304  22.8129  3.8976
 4Q4  H20   H   HCH2  0   0.222  21.9175  21.7109  0.6807
 4Q4  H21   H   HCH2  0   0.222  21.4111  23.0514  1.7041
 4Q4  H22   H   HCR6  0   0.266  18.2598  19.3338  3.9659
 4Q4  H23   H   HCR6  0   0.289  16.4844  19.6659  7.8462
 4Q4  H24   H   HNH2  0   0.354  28.2705  23.4459  5.2105
 4Q4  H25   H   HNH2  0   0.345  28.0036  23.8049  3.6569
 4Q4  H27   H   HOH1  0   0.456  19.6888  22.3793  0.3847
 4Q4  C18   C   CH2   0  -0.215  21.2228  21.9909  1.4824
 4Q4  C01   C   CH3   0  -0.734  22.0711  18.2860  5.6950

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
 4Q4  O19  C18   single    1.404  0.020  1.404
 4Q4  C11  O12   single    1.415  0.020  1.415
 4Q4  C11  C08   single    1.534  0.020  1.534
 4Q4  O12  C13   single    1.426  0.020  1.426
 4Q4  C18  C17   single    1.506  0.020  1.506
 4Q4  C06  N05   single    1.459  0.020  1.459
 4Q4  C06  C07   single    1.526  0.020  1.526
 4Q4  N05  C10   single    1.453  0.020  1.453
 4Q4  N05  C04   single    1.375  0.020  1.375
 4Q4  C10  C09   single    1.525  0.020  1.525
 4Q4  C17  C04   aromatic  1.418  0.020  1.418
 4Q4  C17  N20   aromatic  1.313  0.020  1.313
 4Q4  C07  C08   single    1.526  0.020  1.526
 4Q4  C08  C09   single    1.539  0.020  1.539
 4Q4  C08  C15   single    1.544  0.020  1.544
 4Q4  C04  N03   aromatic  1.324  0.020  1.324
 4Q4  C13  C14   single    1.513  0.020  1.513
 4Q4  C13  C15   single    1.541  0.020  1.541
 4Q4  N20  C21   aromatic  1.331  0.020  1.331
 4Q4  C15  N16   single    1.451  0.020  1.451
 4Q4  N03  C02   aromatic  1.328  0.020  1.328
 4Q4  C21  C02   aromatic  1.393  0.020  1.393
 4Q4  C21  C22   single    1.481  0.020  1.481
 4Q4  C23  C24   aromatic  1.384  0.020  1.384
 4Q4  C23  C22   aromatic  1.392  0.020  1.392
 4Q4  C02  C01   single    1.496  0.020  1.496
 4Q4  C24  C25   aromatic  1.386  0.020  1.386
 4Q4  C22  C28   aromatic  1.394  0.020  1.394
 4Q4  C25  C26   aromatic  1.385  0.020  1.385
 4Q4  C28  C26   aromatic  1.393  0.020  1.393
 4Q4  C28  CL29  single    1.723  0.020  1.723
 4Q4  C26  CL27  single    1.723  0.020  1.723
 4Q4  C10  H1    single    0.970  0.020  1.090
 4Q4  C10  H2    single    0.970  0.020  1.090
 4Q4  C13  H3    single    0.970  0.020  1.090
 4Q4  C15  H4    single    0.970  0.020  1.090
 4Q4  C24  H5    single    0.930  0.020  1.080
 4Q4  C01  H6    single    0.970  0.020  1.090
 4Q4  C01  H7    single    0.970  0.020  1.090
 4Q4  C01  H8    single    0.970  0.020  1.090
 4Q4  C06  H9    single    0.970  0.020  1.090
 4Q4  C06  H10   single    0.970  0.020  1.090
 4Q4  C07  H11   single    0.970  0.020  1.090
 4Q4  C07  H12   single    0.970  0.020  1.090
 4Q4  C09  H13   single    0.970  0.020  1.090
 4Q4  C09  H14   single    0.970  0.020  1.090
 4Q4  C11  H15   single    0.970  0.020  1.090
 4Q4  C11  H16   single    0.970  0.020  1.090
 4Q4  C14  H17   single    0.970  0.020  1.090
 4Q4  C14  H18   single    0.970  0.020  1.090
 4Q4  C14  H19   single    0.970  0.020  1.090
 4Q4  C18  H20   single    0.970  0.020  1.090
 4Q4  C18  H21   single    0.970  0.020  1.090
 4Q4  C23  H22   single    0.930  0.020  1.080
 4Q4  C25  H23   single    0.930  0.020  1.080
 4Q4  N16  H24   single    0.890  0.020  1.040
 4Q4  N16  H25   single    0.890  0.020  1.040
 4Q4  O19  H27   single    0.850  0.020  0.980

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
 4Q4  H2    C10  H1   106.58  3.000
 4Q4  H2    C10  N05  106.84  3.000
 4Q4  H1    C10  N05  109.47  3.000
 4Q4  H2    C10  C09  110.05  3.000
 4Q4  H1    C10  C09  110.29  3.000
 4Q4  N05   C10  C09  113.33  3.000
 4Q4  H3    C13  O12  108.86  3.000
 4Q4  H3    C13  C14  107.92  3.000
 4Q4  O12   C13  C14  110.03  3.000
 4Q4  H3    C13  C15  108.26  3.000
 4Q4  C14   C13  C15  115.85  3.000
 4Q4  O12   C13  C15  105.75  3.000
 4Q4  H4    C15  N16  107.07  3.000
 4Q4  H4    C15  C08  110.47  3.000
 4Q4  N16   C15  C08  112.10  3.000
 4Q4  H4    C15  C13  109.56  3.000
 4Q4  N16   C15  C13  116.43  3.000
 4Q4  C08   C15  C13  101.14  3.000
 4Q4  N20   C17  C18  117.33  3.000
 4Q4  N20   C17  C04  119.56  3.000
 4Q4  C18   C17  C04  123.01  3.000
 4Q4  N20   C21  C02  120.13  3.000
 4Q4  C02   C21  C22  123.54  3.000
 4Q4  N20   C21  C22  116.15  3.000
 4Q4  C23   C22  C28  118.43  3.000
 4Q4  C28   C22  C21  122.26  3.000
 4Q4  C23   C22  C21  119.28  3.000
 4Q4  H5    C24  C25  119.64  3.000
 4Q4  H5    C24  C23  120.22  3.000
 4Q4  C25   C24  C23  120.15  3.000
 4Q4  CL27  C26  C25  119.14  3.000
 4Q4  CL27  C26  C28  120.47  3.000
 4Q4  C25   C26  C28  120.38  3.000
 4Q4  CL29  C28  C26  119.69  3.000
 4Q4  CL29  C28  C22  119.86  3.000
 4Q4  C26   C28  C22  120.43  3.000
 4Q4  N03   C02  C01  116.47  3.000
 4Q4  C01   C02  C21  123.99  3.000
 4Q4  N03   C02  C21  119.53  3.000
 4Q4  N05   C04  N03  118.92  3.000
 4Q4  N03   C04  C17  119.30  3.000
 4Q4  N05   C04  C17  121.64  3.000
 4Q4  H10   C06  H9   106.43  3.000
 4Q4  H10   C06  N05  110.58  3.000
 4Q4  H9    C06  N05  108.33  3.000
 4Q4  H10   C06  C07  108.94  3.000
 4Q4  H9    C06  C07  110.73  3.000
 4Q4  N05   C06  C07  111.71  3.000
 4Q4  H12   C07  H11  106.51  3.000
 4Q4  H12   C07  C08  109.51  3.000
 4Q4  H11   C07  C08  110.76  3.000
 4Q4  H12   C07  C06  108.88  3.000
 4Q4  H11   C07  C06  108.55  3.000
 4Q4  C08   C07  C06  112.44  3.000
 4Q4  C11   C08  C09  111.06  3.000
 4Q4  C09   C08  C07  108.69  3.000
 4Q4  C11   C08  C07  112.75  3.000
 4Q4  C09   C08  C15  110.11  3.000
 4Q4  C07   C08  C15  113.91  3.000
 4Q4  C11   C08  C15  100.14  3.000
 4Q4  H14   C09  H13  106.68  3.000
 4Q4  H14   C09  C08  111.27  3.000
 4Q4  H13   C09  C08  109.22  3.000
 4Q4  H14   C09  C10  108.22  3.000
 4Q4  H13   C09  C10  108.89  3.000
 4Q4  C08   C09  C10  112.37  3.000
 4Q4  H16   C11  H15  106.82  3.000
 4Q4  H16   C11  O12  109.06  3.000
 4Q4  H15   C11  O12  110.42  3.000
 4Q4  H16   C11  C08  113.37  3.000
 4Q4  H15   C11  C08  110.48  3.000
 4Q4  O12   C11  C08  106.72  3.000
 4Q4  H19   C14  H18  107.98  3.000
 4Q4  H19   C14  H17  108.17  3.000
 4Q4  H18   C14  H17  107.39  3.000
 4Q4  H19   C14  C13  112.10  3.000
 4Q4  H18   C14  C13  110.74  3.000
 4Q4  H17   C14  C13  110.30  3.000
 4Q4  H22   C23  C24  120.06  3.000
 4Q4  H22   C23  C22  118.84  3.000
 4Q4  C24   C23  C22  121.10  3.000
 4Q4  H23   C25  C26  119.79  3.000
 4Q4  H23   C25  C24  120.72  3.000
 4Q4  C26   C25  C24  119.49  3.000
 4Q4  C04   N03  C02  120.37  3.000
 4Q4  C06   N05  C04  119.20  3.000
 4Q4  C04   N05  C10  118.87  3.000
 4Q4  C06   N05  C10  111.46  3.000
 4Q4  H25   N16  H24  105.87  3.000
 4Q4  H25   N16  C15  111.46  3.000
 4Q4  H24   N16  C15  109.68  3.000
 4Q4  C21   N20  C17  120.22  3.000
 4Q4  C11   O12  C13  110.42  3.000
 4Q4  H27   O19  C18  107.54  3.000
 4Q4  H21   C18  H20  106.56  3.000
 4Q4  H21   C18  O19  111.15  3.000
 4Q4  H20   C18  O19  111.83  3.000
 4Q4  H21   C18  C17  109.57  3.000
 4Q4  H20   C18  C17  108.80  3.000
 4Q4  O19   C18  C17  108.87  3.000
 4Q4  H8    C01  H7   107.89  3.000
 4Q4  H8    C01  H6   108.38  3.000
 4Q4  H7    C01  H6   107.28  3.000
 4Q4  H8    C01  C02  112.61  3.000
 4Q4  H7    C01  C02  110.80  3.000
 4Q4  H6    C01  C02  109.70  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
 4Q4  CONST_01  C02   N03  C04  C17     0.00   0.0  0
 4Q4  CONST_02  C02   C21  N20  C17     0.00   0.0  0
 4Q4  CONST_03  C22   C21  N20  C17   180.00   0.0  0
 4Q4  CONST_04  C04   C17  N20  C21     0.00   0.0  0
 4Q4  CONST_05  C04   N03  C02  C21     0.00   0.0  0
 4Q4  CONST_06  C24   C23  C22  C21   180.00   0.0  0
 4Q4  CONST_07  C26   C28  C22  C21   180.00   0.0  0
 4Q4  CONST_08  N03   C02  C21  C22   180.00   0.0  0
 4Q4  CONST_09  C25   C24  C23  C22     0.00   0.0  0
 4Q4  CONST_10  C25   C26  C28  C22     0.00   0.0  0
 4Q4  CONST_11  C28   C22  C23  C24     0.00   0.0  0
 4Q4  CONST_12  C28   C26  C25  C24     0.00   0.0  0
 4Q4  CONST_13  C23   C24  C25  C26     0.00   0.0  0
 4Q4  CONST_14  C23   C22  C28  C26     0.00   0.0  0
 4Q4  CONST_19  N20   C17  C04  N03     0.00   0.0  0
 4Q4  CONST_20  N20   C21  C02  N03     0.00   0.0  0
 4Q4  CONST_21  N05   C04  N03  C02   180.00   0.0  0
 4Q4  CONST_22  N20   C17  C04  N05   180.00   0.0  0
 4Q4  CONST_23  C18   C17  N20  C21   180.00   0.0  0
 4Q4  CONST_24  CL29  C28  C22  C21     0.00   0.0  0
 4Q4  CONST_25  C01   C02  C21  C22     0.00   0.0  0
 4Q4  CONST_26  CL27  C26  C28  C22   180.00   0.0  0
 4Q4  CONST_27  CL27  C26  C25  C24   180.00   0.0  0
 4Q4  CONST_28  C04   N03  C02  C01   180.00   0.0  0
 4Q4  CONST_29  N20   C21  C02  C01   180.00   0.0  0
 4Q4  CONST_30  N05   C04  C17  C18     0.00   0.0  0
 4Q4  CONST_31  N03   C04  C17  C18   180.00   0.0  0
 4Q4  CONST_32  CL29  C28  C22  C23   180.00   0.0  0
 4Q4  CONST_33  CL29  C28  C26  C25   180.00   0.0  0
 4Q4  CONST_34  H22   C23  C22  C21     0.00   0.0  0
 4Q4  CONST_35  H5    C24  C23  C22   180.00   0.0  0
 4Q4  CONST_36  H5    C24  C25  C26   180.00   0.0  0
 4Q4  CONST_37  H22   C23  C22  C28   180.00   0.0  0
 4Q4  CONST_38  H23   C25  C26  C28   180.00   0.0  0
 4Q4  CONST_39  H23   C25  C24  C23   180.00   0.0  0
 4Q4  CONST_40  H22   C23  C24  C25   180.00   0.0  0
 4Q4  Var_01    C07   C06  N05  C10   -56.87  30.0  1
 4Q4  Var_02    C17   C04  N05  C10  -162.05  30.0  2
 4Q4  Var_03    N03   C04  N05  C10    13.57  30.0  2
 4Q4  Var_04    C11   C08  C09  C10   -74.43  30.0  1
 4Q4  Var_05    C07   C08  C09  C10    50.16  30.0  1
 4Q4  Var_06    C15   C08  C09  C10   175.57  30.0  1
 4Q4  Var_07    C08   C11  O12  C13   -14.13  30.0  1
 4Q4  Var_08    O12   C11  C08  C15    33.30  30.0  3
 4Q4  Var_09    C06   C07  C08  C15  -175.40  30.0  1
 4Q4  Var_10    C06   N05  C04  C17    56.06  30.0  1
 4Q4  Var_11    C07   C06  N05  C04    87.63  30.0  1
 4Q4  Var_12    C09   C10  N05  C04   -88.97  30.0  1
 4Q4  Var_13    C09   C10  N05  C06    55.66  30.0  1
 4Q4  Var_14    N03   C04  N05  C06  -128.32  30.0  2
 4Q4  Var_15    C11   C08  C07  C06    71.35  30.0  1
 4Q4  Var_16    C09   C08  C07  C06   -52.24  30.0  1
 4Q4  Var_17    O12   C11  C08  C07   154.72  30.0  3
 4Q4  Var_18    N05   C06  C07  C08    56.72  30.0  1
 4Q4  Var_19    N05   C10  C09  C08   -53.20  30.0  1
 4Q4  Var_20    O12   C11  C08  C09   -83.01  30.0  3
 4Q4  Var_21    H9    C06  N05  C10    65.35  30.0  1
 4Q4  Var_22    H10   C06  N05  C10  -178.37  30.0  1
 4Q4  Var_23    H15   C11  O12  C13   105.98  30.0  1
 4Q4  Var_24    H16   C11  O12  C13  -136.94  30.0  1
 4Q4  Var_25    H15   C11  C08  C15   -86.77  30.0  3
 4Q4  Var_26    H16   C11  C08  C15   153.38  30.0  3
 4Q4  Var_27    H11   C07  C08  C15    62.95  30.0  1
 4Q4  Var_28    H12   C07  C08  C15   -54.23  30.0  1
 4Q4  Var_29    H13   C09  C08  C15    54.62  30.0  1
 4Q4  Var_30    H14   C09  C08  C15   -62.89  30.0  1
 4Q4  Var_31    H9    C06  N05  C04  -150.15  30.0  1
 4Q4  Var_32    H10   C06  N05  C04   -33.88  30.0  1
 4Q4  Var_33    H1    C10  N05  C04    34.61  30.0  1
 4Q4  Var_34    H2    C10  N05  C04   149.65  30.0  1
 4Q4  Var_35    H1    C10  N05  C06   179.24  30.0  1
 4Q4  Var_36    H2    C10  N05  C06   -65.72  30.0  1
 4Q4  Var_37    H15   C11  C08  C07    34.65  30.0  3
 4Q4  Var_38    H16   C11  C08  C07   -85.20  30.0  3
 4Q4  Var_39    H13   C09  C08  C07   -70.79  30.0  1
 4Q4  Var_40    H14   C09  C08  C07   171.70  30.0  1
 4Q4  Var_41    H9    C06  C07  C08   -64.12  30.0  1
 4Q4  Var_42    H10   C06  C07  C08   179.16  30.0  1
 4Q4  Var_43    H1    C10  C09  C08  -176.34  30.0  1
 4Q4  Var_44    H2    C10  C09  C08    66.36  30.0  1
 4Q4  Var_45    H15   C11  C08  C09   156.92  30.0  3
 4Q4  Var_46    H16   C11  C08  C09    37.07  30.0  3
 4Q4  Var_47    H11   C07  C08  C09  -173.89  30.0  1
 4Q4  Var_48    H12   C07  C08  C09    68.93  30.0  1
 4Q4  Var_49    H11   C07  C08  C11   -50.30  30.0  1
 4Q4  Var_50    H12   C07  C08  C11  -167.48  30.0  1
 4Q4  Var_51    H13   C09  C08  C11   164.62  30.0  1
 4Q4  Var_52    H14   C09  C08  C11    47.11  30.0  1
 4Q4  Var_53    H11   C07  C06  N05   179.62  30.0  1
 4Q4  Var_54    H12   C07  C06  N05   -64.82  30.0  1
 4Q4  Var_55    H13   C09  C10  N05    67.94  30.0  1
 4Q4  Var_56    H14   C09  C10  N05  -176.47  30.0  1
 4Q4  Var_57    O19   C18  C17  C04   142.90  30.0  2
 4Q4  Var_58    O19   C18  C17  N20   -33.51  30.0  2
 4Q4  Var_59    H6    C01  C02  C21   136.32  30.0  2
 4Q4  Var_60    H7    C01  C02  C21  -105.42  30.0  2
 4Q4  Var_61    H8    C01  C02  C21    15.53  30.0  2
 4Q4  Var_62    H20   C18  C17  C04    20.79  30.0  2
 4Q4  Var_63    H21   C18  C17  C04   -95.35  30.0  2
 4Q4  Var_64    H6    C01  C02  N03   -42.95  30.0  2
 4Q4  Var_65    H7    C01  C02  N03    75.31  30.0  2
 4Q4  Var_66    H8    C01  C02  N03  -163.74  30.0  2
 4Q4  Var_67    H20   C18  C17  N20  -155.62  30.0  2
 4Q4  Var_68    H21   C18  C17  N20    88.24  30.0  2

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
 4Q4  chir_01  C13  O12  C14  C15  negativ
 4Q4  chir_02  C15  N16  C08  C13  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
 4Q4  plan-1  C17   0.020
 4Q4  plan-1  C21   0.020
 4Q4  plan-1  C22   0.020
 4Q4  plan-1  C02   0.020
 4Q4  plan-1  C04   0.020
 4Q4  plan-1  N03   0.020
 4Q4  plan-1  N05   0.020
 4Q4  plan-1  N20   0.020
 4Q4  plan-1  C18   0.020
 4Q4  plan-1  C01   0.020
 4Q4  plan-2  C21   0.020
 4Q4  plan-2  C22   0.020
 4Q4  plan-2  C24   0.020
 4Q4  plan-2  C26   0.020
 4Q4  plan-2  C28   0.020
 4Q4  plan-2  C23   0.020
 4Q4  plan-2  C25   0.020
 4Q4  plan-2  CL27  0.020
 4Q4  plan-2  CL29  0.020
 4Q4  plan-2  H5    0.020
 4Q4  plan-2  H22   0.020
 4Q4  plan-2  H23   0.020

