# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 03:33:33 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: (5~{S},8~{R})-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)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
 Q9E  Q9E  "(5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide"
  ligand  62  34  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q9E
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
 Q9E  C1   C  CR16  0  -0.254  -25.6776  21.4785  -19.2326
 Q9E  C2   C  CR16  0  -0.231  -26.4865  21.7099  -20.3345
 Q9E  C3   C  CR16  0  -0.248  -24.3094  21.6351  -19.3528
 Q9E  C7   C  C     0   0.678  -22.2348  22.1321  -20.5104
 Q9E  C8   C  C     0   0.599  -20.3989  23.7995  -23.5813
 Q9E  C9   C  C     0   0.546  -19.3486  21.0963  -25.1069
 Q9E  C10  C  C     0   0.591  -21.8174  25.0097  -26.6346
 Q9E  C12  C  CH2   0  -0.642  -24.0568  22.6878  -23.0371
 Q9E  C13  C  CR15  0  -0.359  -17.8218  18.3328  -26.2332
 Q9E  C14  C  CH2   0  -0.459  -18.8271  18.6345  -25.1620
 Q9E  C15  C  CR15  0   0.039  -18.1084  19.0016  -27.3420
 Q9E  C16  C  CH2   0  -0.180  -20.2059  22.1835  -21.7089
 Q9E  C19  C  CR15  0  -0.254  -19.6714  19.7758  -25.7934
 Q9E  C20  C  CH1   0  -0.229  -21.9762  24.8999  -25.1091
 Q9E  C21  C  CH3   0  -0.826  -20.9361  21.4549  -27.8063
 Q9E  C22  C  CH3   0  -0.540  -19.4017  25.4923  -26.3359
 Q9E  N25  N  NR5   0  -0.476  -19.2438  19.8079  -27.1839
 Q9E  N26  N  NH1   0  -0.668  -20.0977  21.3530  -24.0109
 Q9E  O28  O  O     0  -0.466  -21.6261  22.2535  -19.4764
 Q9E  C4   C  CR16  0  -0.289  -25.9131  22.0882  -21.5369
 Q9E  C5   C  CR6   0  -0.121  -23.7193  22.0056  -20.5645
 Q9E  C6   C  CR6   0   0.133  -24.5345  22.2317  -21.6879
 Q9E  C17  C  CH2   0  -0.569  -23.4567  24.8251  -24.7344
 Q9E  C18  C  CH1   0  -0.230  -19.7947  22.4633  -23.1399
 Q9E  C23  C  CH3   0  -0.521  -20.4549  25.2834  -28.5761
 Q9E  N24  N  NH1   0  -0.629  -21.2376  23.7569  -24.6296
 Q9E  N27  N  NT    0  -0.449  -20.5989  25.2869  -27.1288
 Q9E  O29  O  O     0  -0.482  -20.0930  24.8166  -22.9866
 Q9E  O30  O  O     0  -0.442  -18.4758  21.8423  -25.5032
 Q9E  O31  O  O     0  -0.489  -22.7795  24.8199  -27.3665
 Q9E  O32  O  O     0  -0.485  -19.2608  20.6117  -29.2827
 Q9E  O33  O  O2    0  -0.475  -21.6301  22.0656  -21.6885
 Q9E  S34  S  S2    0   0.018  -23.7354  24.4838  -22.9742
 Q9E  H1   H  HCR6  0   0.265  -26.1064  21.1797  -18.2859
 Q9E  H2   H  HCR6  0   0.267  -27.5603  21.6002  -20.2608
 Q9E  H3   H  HCR6  0   0.265  -23.6811  21.4590  -18.4907
 Q9E  H4   H  HCH2  0   0.288  -24.8458  22.5187  -23.7698
 Q9E  H5   H  HCH2  0   0.274  -23.1741  22.1539  -23.3714
 Q9E  H7   H  HCH2  0   0.275  -19.4514  17.7673  -24.9369
 Q9E  H8   H  HCH2  0   0.269  -18.3658  18.9386  -24.2201
 Q9E  H9   H  HCR5  0   0.294  -17.5987  18.9795  -28.2918
 Q9E  H10  H  HCH2  0   0.266  -19.7479  21.2573  -21.3550
 Q9E  H11  H  HCH2  0   0.265  -19.8693  23.0005  -21.0724
 Q9E  H12  H  HCR5  0   0.313  -20.7376  19.5552  -25.7124
 Q9E  H13  H  HCH1  0   0.301  -21.5517  25.7833  -24.6300
 Q9E  H14  H  HCH3  0   0.288  -21.4683  21.7315  -28.7132
 Q9E  H15  H  HCH3  0   0.269  -21.6397  20.9712  -27.1301
 Q9E  H16  H  HCH3  0   0.258  -20.5874  22.3762  -27.3367
 Q9E  H17  H  HCH3  0   0.255  -19.6281  25.9002  -25.3554
 Q9E  H18  H  HCH3  0   0.246  -18.8352  24.5683  -26.2059
 Q9E  H19  H  HCH3  0   0.260  -18.7646  26.2174  -26.8385
 Q9E  H20  H  HNH1  0   0.421  -20.7705  20.6633  -23.7091
 Q9E  H21  H  HCR6  0   0.263  -26.5519  22.2774  -22.3905
 Q9E  H22  H  HCH2  0   0.295  -23.9317  25.7792  -24.9614
 Q9E  H23  H  HCH2  0   0.277  -23.9787  24.0647  -25.3159
 Q9E  H24  H  HCH1  0   0.314  -18.7119  22.6145  -23.1262
 Q9E  H25  H  HCH3  0   0.248  -19.4239  25.5150  -28.8271
 Q9E  H26  H  HCH3  0   0.240  -20.6980  24.3097  -29.0033
 Q9E  H27  H  HCH3  0   0.250  -21.0986  26.0294  -29.0415
 Q9E  H28  H  HNH1  0   0.389  -21.4625  22.8535  -25.0156
 Q9E  H6   H  HCR5  0   0.265  -17.0026  17.6408  -26.1164
 Q9E  C11  C  C     0   0.531  -19.7512  20.5972  -28.1657

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
 Q9E  C23  N27  single    1.454  0.020  1.454
 Q9E  O32  C11  double    1.220  0.020  1.220
 Q9E  C15  N25  single    1.402  0.020  1.402
 Q9E  C15  C13  double    1.326  0.020  1.326
 Q9E  C11  C21  single    1.506  0.020  1.506
 Q9E  C11  N25  single    1.358  0.020  1.358
 Q9E  O31  C10  double    1.224  0.020  1.224
 Q9E  N27  C10  single    1.344  0.020  1.344
 Q9E  N27  C22  single    1.451  0.020  1.451
 Q9E  N25  C19  single    1.455  0.020  1.455
 Q9E  C13  C14  single    1.500  0.020  1.500
 Q9E  C10  C20  single    1.538  0.020  1.538
 Q9E  C19  C14  single    1.554  0.020  1.554
 Q9E  C19  C9   single    1.523  0.020  1.523
 Q9E  O30  C9   double    1.215  0.020  1.215
 Q9E  C20  C17  single    1.529  0.020  1.529
 Q9E  C20  N24  single    1.443  0.020  1.443
 Q9E  C17  S34  single    1.814  0.020  1.814
 Q9E  C9   N26  single    1.352  0.020  1.352
 Q9E  N24  C8   single    1.343  0.020  1.343
 Q9E  N26  C18  single    1.443  0.020  1.443
 Q9E  C8   C18  single    1.531  0.020  1.531
 Q9E  C8   O29  double    1.217  0.020  1.217
 Q9E  S34  C12  single    1.826  0.020  1.826
 Q9E  C12  C6   single    1.502  0.020  1.502
 Q9E  C18  C16  single    1.515  0.020  1.515
 Q9E  C6   C4   single    1.394  0.020  1.394
 Q9E  C6   C5   aromatic  1.406  0.020  1.406
 Q9E  C4   C2   aromatic  1.385  0.020  1.385
 Q9E  C16  O33  single    1.429  0.020  1.429
 Q9E  O33  C7   single    1.326  0.020  1.326
 Q9E  C5   C7   single    1.491  0.020  1.491
 Q9E  C5   C3   single    1.398  0.020  1.398
 Q9E  C2   C1   aromatic  1.386  0.020  1.386
 Q9E  C7   O28  double    1.206  0.020  1.206
 Q9E  C3   C1   aromatic  1.382  0.020  1.382
 Q9E  C1   H1   single    0.930  0.020  1.080
 Q9E  C2   H2   single    0.930  0.020  1.080
 Q9E  C3   H3   single    0.930  0.020  1.080
 Q9E  C12  H4   single    0.970  0.020  1.090
 Q9E  C12  H5   single    0.970  0.020  1.090
 Q9E  C13  H6   single    0.930  0.020  1.080
 Q9E  C14  H7   single    0.970  0.020  1.090
 Q9E  C14  H8   single    0.970  0.020  1.090
 Q9E  C15  H9   single    0.930  0.020  1.080
 Q9E  C16  H10  single    0.970  0.020  1.090
 Q9E  C16  H11  single    0.970  0.020  1.090
 Q9E  C19  H12  single    0.970  0.020  1.090
 Q9E  C20  H13  single    0.970  0.020  1.090
 Q9E  C21  H14  single    0.970  0.020  1.090
 Q9E  C21  H15  single    0.970  0.020  1.090
 Q9E  C21  H16  single    0.970  0.020  1.090
 Q9E  C22  H17  single    0.970  0.020  1.090
 Q9E  C22  H18  single    0.970  0.020  1.090
 Q9E  C22  H19  single    0.970  0.020  1.090
 Q9E  N26  H20  single    0.860  0.020  1.020
 Q9E  C4   H21  single    0.930  0.020  1.080
 Q9E  C17  H22  single    0.970  0.020  1.090
 Q9E  C17  H23  single    0.970  0.020  1.090
 Q9E  C18  H24  single    0.970  0.020  1.090
 Q9E  C23  H25  single    0.970  0.020  1.090
 Q9E  C23  H26  single    0.970  0.020  1.090
 Q9E  C23  H27  single    0.970  0.020  1.090
 Q9E  N24  H28  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
 Q9E  H1   C1   C3   119.99  3.000
 Q9E  H1   C1   C2   120.70  3.000
 Q9E  C3   C1   C2   119.31  3.000
 Q9E  H2   C2   C4   119.86  3.000
 Q9E  H2   C2   C1   120.53  3.000
 Q9E  C4   C2   C1   119.61  3.000
 Q9E  H3   C3   C5   119.28  3.000
 Q9E  H3   C3   C1   119.17  3.000
 Q9E  C5   C3   C1   121.55  3.000
 Q9E  O33  C7   C5   114.69  3.000
 Q9E  C5   C7   O28  122.83  3.000
 Q9E  O33  C7   O28  122.46  3.000
 Q9E  O29  C8   N24  124.38  3.000
 Q9E  O29  C8   C18  119.28  3.000
 Q9E  N24  C8   C18  116.34  3.000
 Q9E  O30  C9   N26  123.09  3.000
 Q9E  N26  C9   C19  114.37  3.000
 Q9E  O30  C9   C19  122.53  3.000
 Q9E  O31  C10  N27  121.67  3.000
 Q9E  N27  C10  C20  118.24  3.000
 Q9E  O31  C10  C20  120.07  3.000
 Q9E  H5   C12  H4   107.79  3.000
 Q9E  H5   C12  S34  110.59  3.000
 Q9E  H4   C12  S34  107.65  3.000
 Q9E  H5   C12  C6   112.72  3.000
 Q9E  H4   C12  C6   109.06  3.000
 Q9E  S34  C12  C6   108.89  3.000
 Q9E  H6   C13  C15  125.32  3.000
 Q9E  H6   C13  C14  124.11  3.000
 Q9E  C15  C13  C14  110.54  3.000
 Q9E  H8   C14  H7   106.55  3.000
 Q9E  H8   C14  C19  112.06  3.000
 Q9E  H7   C14  C19  110.88  3.000
 Q9E  H8   C14  C13  112.89  3.000
 Q9E  H7   C14  C13  111.76  3.000
 Q9E  C19  C14  C13  102.81  3.000
 Q9E  H9   C15  N25  119.62  3.000
 Q9E  H9   C15  C13  128.61  3.000
 Q9E  N25  C15  C13  111.77  3.000
 Q9E  H11  C16  H10  108.50  3.000
 Q9E  H11  C16  O33  111.20  3.000
 Q9E  H10  C16  O33  110.07  3.000
 Q9E  H11  C16  C18  109.25  3.000
 Q9E  H10  C16  C18  110.42  3.000
 Q9E  O33  C16  C18  107.41  3.000
 Q9E  H12  C19  N25  111.24  3.000
 Q9E  H12  C19  C14  110.62  3.000
 Q9E  N25  C19  C14  104.17  3.000
 Q9E  H12  C19  C9   110.41  3.000
 Q9E  C14  C19  C9   109.79  3.000
 Q9E  N25  C19  C9   110.45  3.000
 Q9E  H13  C20  N24  107.24  3.000
 Q9E  H13  C20  C17  107.99  3.000
 Q9E  N24  C20  C17  112.05  3.000
 Q9E  H13  C20  C10  109.74  3.000
 Q9E  N24  C20  C10  109.47  3.000
 Q9E  C17  C20  C10  110.28  3.000
 Q9E  H16  C21  H15  108.32  3.000
 Q9E  H16  C21  H14  107.49  3.000
 Q9E  H15  C21  H14  108.33  3.000
 Q9E  H16  C21  C11  109.39  3.000
 Q9E  H15  C21  C11  113.79  3.000
 Q9E  H14  C21  C11  109.32  3.000
 Q9E  H19  C22  H18  108.36  3.000
 Q9E  H19  C22  H17  106.79  3.000
 Q9E  H18  C22  H17  108.58  3.000
 Q9E  H19  C22  N27  108.97  3.000
 Q9E  H18  C22  N27  111.94  3.000
 Q9E  H17  C22  N27  112.01  3.000
 Q9E  C19  N25  C15  109.46  3.000
 Q9E  C19  N25  C11  126.43  3.000
 Q9E  C15  N25  C11  123.74  3.000
 Q9E  H20  N26  C18  119.01  3.000
 Q9E  H20  N26  C9   118.80  3.000
 Q9E  C18  N26  C9   121.26  3.000
 Q9E  H21  C4   C6   118.68  3.000
 Q9E  H21  C4   C2   119.21  3.000
 Q9E  C6   C4   C2   122.11  3.000
 Q9E  C6   C5   C7   126.33  3.000
 Q9E  C7   C5   C3   114.30  3.000
 Q9E  C6   C5   C3   119.37  3.000
 Q9E  C5   C6   C4   118.04  3.000
 Q9E  C5   C6   C12  125.59  3.000
 Q9E  C4   C6   C12  116.30  3.000
 Q9E  H23  C17  H22  106.91  3.000
 Q9E  H23  C17  S34  108.22  3.000
 Q9E  H22  C17  S34  107.45  3.000
 Q9E  H23  C17  C20  111.53  3.000
 Q9E  H22  C17  C20  109.15  3.000
 Q9E  S34  C17  C20  113.31  3.000
 Q9E  H24  C18  N26  108.78  3.000
 Q9E  H24  C18  C16  106.40  3.000
 Q9E  N26  C18  C16  111.78  3.000
 Q9E  H24  C18  C8   105.88  3.000
 Q9E  C16  C18  C8   109.04  3.000
 Q9E  N26  C18  C8   114.48  3.000
 Q9E  H27  C23  H26  108.20  3.000
 Q9E  H27  C23  H25  108.43  3.000
 Q9E  H26  C23  H25  108.14  3.000
 Q9E  H27  C23  N27  111.40  3.000
 Q9E  H26  C23  N27  111.70  3.000
 Q9E  H25  C23  N27  108.87  3.000
 Q9E  H28  N24  C20  117.94  3.000
 Q9E  H28  N24  C8   117.82  3.000
 Q9E  C20  N24  C8   123.63  3.000
 Q9E  C23  N27  C22  117.55  3.000
 Q9E  C22  N27  C10  125.21  3.000
 Q9E  C23  N27  C10  117.08  3.000
 Q9E  C16  O33  C7   117.58  3.000
 Q9E  C17  S34  C12  100.29  3.000
 Q9E  O32  C11  N25  121.24  3.000
 Q9E  N25  C11  C21  116.89  3.000
 Q9E  O32  C11  C21  121.86  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
 Q9E  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 Q9E  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 Q9E  CONST_03  C5   C6   C4   C2      0.00   0.0  0
 Q9E  CONST_04  C5   C3   C1   C2      0.00   0.0  0
 Q9E  CONST_05  C4   C6   C5   C3      0.00   0.0  0
 Q9E  CONST_06  C4   C2   C1   C3      0.00   0.0  0
 Q9E  CONST_07  C18  C8   N24  C20   180.00   0.0  0
 Q9E  CONST_08  O29  C8   N24  C20     0.00   0.0  0
 Q9E  CONST_09  H21  C4   C2   C1    180.00   0.0  0
 Q9E  CONST_10  H3   C3   C1   C2    180.00   0.0  0
 Q9E  CONST_11  H2   C2   C1   C3    180.00   0.0  0
 Q9E  CONST_12  H3   C3   C5   C7      0.00   0.0  0
 Q9E  CONST_13  H21  C4   C6   C12     0.00   0.0  0
 Q9E  CONST_14  H1   C1   C2   C4    180.00   0.0  0
 Q9E  CONST_15  H21  C4   C6   C5    180.00   0.0  0
 Q9E  CONST_16  H1   C1   C3   C5    180.00   0.0  0
 Q9E  CONST_17  H2   C2   C4   C6    180.00   0.0  0
 Q9E  CONST_18  H3   C3   C5   C6    180.00   0.0  0
 Q9E  CONST_19  H28  N24  C8   C18     0.00   0.0  0
 Q9E  CONST_20  O32  C11  N25  C15     0.00   0.0  0
 Q9E  CONST_21  C21  C11  N25  C15   180.00   0.0  0
 Q9E  CONST_22  O32  C11  N25  C19   180.00   0.0  0
 Q9E  CONST_23  C21  C11  N25  C19     0.00   0.0  0
 Q9E  CONST_24  C18  N26  C9   C19   180.00   0.0  0
 Q9E  CONST_25  H28  N24  C8   O29   180.00   0.0  0
 Q9E  CONST_26  C23  N27  C10  C20   180.00   0.0  0
 Q9E  CONST_27  C22  N27  C10  C20     0.00   0.0  0
 Q9E  CONST_28  O30  C9   N26  C18     0.00   0.0  0
 Q9E  CONST_29  H20  N26  C9   C19     0.00   0.0  0
 Q9E  CONST_30  O31  C10  N27  C22   180.00   0.0  0
 Q9E  CONST_31  O31  C10  N27  C23     0.00   0.0  0
 Q9E  CONST_32  H20  N26  C9   O30   180.00   0.0  0
 Q9E  Var_01    O33  C7   C5   C3    159.89  30.0  1
 Q9E  Var_02    C18  C16  O33  C7   -164.57  30.0  1
 Q9E  Var_03    C20  C17  S34  C12   -98.88  30.0  1
 Q9E  Var_04    C19  N25  C15  C13     6.43  30.0  1
 Q9E  Var_05    N25  C15  C13  C14     1.08  30.0  1
 Q9E  Var_06    C19  C14  C13  C15    -7.44  30.0  1
 Q9E  Var_07    C5   C7   O33  C16   179.83  30.0  1
 Q9E  Var_08    S34  C12  C6   C4     98.70  30.0  1
 Q9E  Var_09    S34  C12  C6   C5    -78.01  30.0  1
 Q9E  Var_10    C17  S34  C12  C6   -170.97  30.0  1
 Q9E  Var_11    O33  C7   C5   C6    -20.67  30.0  1
 Q9E  Var_12    O28  C7   C5   C3    -18.43  30.0  1
 Q9E  Var_13    C13  C15  N25  C11   179.89  30.0  1
 Q9E  Var_14    O28  C7   O33  C16    -1.85  30.0  1
 Q9E  Var_15    C6   C5   C7   O28   161.01  30.0  1
 Q9E  Var_16    H10  C16  O33  C7     75.18  30.0  1
 Q9E  Var_17    H11  C16  O33  C7    -45.09  30.0  1
 Q9E  Var_18    H22  C17  S34  C12   140.46  30.0  1
 Q9E  Var_19    H23  C17  S34  C12    25.35  30.0  1
 Q9E  Var_20    H9   C15  C13  C14  -178.09  30.0  1
 Q9E  Var_21    H7   C14  C13  C15   111.53  30.0  1
 Q9E  Var_22    H8   C14  C13  C15  -128.38  30.0  1
 Q9E  Var_23    H9   C15  N25  C19  -174.31  30.0  1
 Q9E  Var_24    H6   C13  C14  C19   174.44  30.0  1
 Q9E  Var_25    H6   C13  C15  N25   179.17  30.0  1
 Q9E  Var_26    H4   C12  C6   C4    -18.52  30.0  1
 Q9E  Var_27    H5   C12  C6   C4   -138.20  30.0  1
 Q9E  Var_28    H4   C12  C6   C5    164.77  30.0  1
 Q9E  Var_29    H5   C12  C6   C5     45.10  30.0  1
 Q9E  Var_30    H4   C12  S34  C17   -52.87  30.0  1
 Q9E  Var_31    H5   C12  S34  C17    64.66  30.0  1
 Q9E  Var_32    H9   C15  N25  C11    -0.85  30.0  1
 Q9E  Var_33    H14  C21  C11  N25  -158.68  30.0  3
 Q9E  Var_34    H15  C21  C11  N25   -37.43  30.0  3
 Q9E  Var_35    H16  C21  C11  N25    83.86  30.0  3
 Q9E  Var_36    H25  C23  N27  C10  -179.60  30.0  3
 Q9E  Var_37    H26  C23  N27  C10   -60.25  30.0  3
 Q9E  Var_38    H27  C23  N27  C10    60.88  30.0  3
 Q9E  Var_39    H17  C22  N27  C10   -29.45  30.0  3
 Q9E  Var_40    H18  C22  N27  C10    92.78  30.0  3
 Q9E  Var_41    H19  C22  N27  C10  -147.37  30.0  3
 Q9E  Var_42    H25  C23  N27  C22    -3.96  30.0  3
 Q9E  Var_43    H26  C23  N27  C22   115.40  30.0  3
 Q9E  Var_44    H27  C23  N27  C22  -123.48  30.0  3
 Q9E  Var_45    H17  C22  N27  C23   155.30  30.0  3
 Q9E  Var_46    H18  C22  N27  C23   -82.47  30.0  3
 Q9E  Var_47    H19  C22  N27  C23    37.37  30.0  3
 Q9E  Var_48    H14  C21  C11  O32    21.71  30.0  3
 Q9E  Var_49    H15  C21  C11  O32   142.97  30.0  3
 Q9E  Var_50    H16  C21  C11  O32   -95.74  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
 Q9E  chir_01  C19  N25  C14  C9   negativ
 Q9E  chir_02  C20  C10  C17  N24  negativ
 Q9E  chir_03  C18  N26  C8   C16  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
 Q9E  plan-1  C1   0.020
 Q9E  plan-1  C2   0.020
 Q9E  plan-1  C3   0.020
 Q9E  plan-1  C7   0.020
 Q9E  plan-1  C12  0.020
 Q9E  plan-1  C4   0.020
 Q9E  plan-1  C5   0.020
 Q9E  plan-1  C6   0.020
 Q9E  plan-1  H1   0.020
 Q9E  plan-1  H2   0.020
 Q9E  plan-1  H3   0.020
 Q9E  plan-1  H21  0.020
 Q9E  plan-2  C7   0.020
 Q9E  plan-2  O28  0.020
 Q9E  plan-2  C5   0.020
 Q9E  plan-2  O33  0.020
 Q9E  plan-3  C8   0.020
 Q9E  plan-3  C20  0.020
 Q9E  plan-3  C18  0.020
 Q9E  plan-3  N24  0.020
 Q9E  plan-3  O29  0.020
 Q9E  plan-3  H28  0.020
 Q9E  plan-4  C9   0.020
 Q9E  plan-4  C19  0.020
 Q9E  plan-4  N26  0.020
 Q9E  plan-4  C18  0.020
 Q9E  plan-4  O30  0.020
 Q9E  plan-4  H20  0.020
 Q9E  plan-5  C10  0.020
 Q9E  plan-5  C20  0.020
 Q9E  plan-5  C22  0.020
 Q9E  plan-5  C23  0.020
 Q9E  plan-5  N27  0.020
 Q9E  plan-5  O31  0.020
 Q9E  plan-6  C15  0.020
 Q9E  plan-6  C19  0.020
 Q9E  plan-6  C21  0.020
 Q9E  plan-6  N25  0.020
 Q9E  plan-6  O32  0.020
 Q9E  plan-6  C11  0.020

