# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 21:16:20 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4
#
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
 RQW  RQW  "(1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one"
  ligand  59  33  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQW
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
 RQW  C20  C  CR56  0   0.358   7.0608  -13.6076  -22.7245
 RQW  C19  C  CR16  0  -0.295   8.3237  -13.1409  -22.3489
 RQW  C17  C  CR6   0  -0.194   7.5635  -13.0816  -20.0670
 RQW  C16  C  CH1   0  -0.096   8.3038  -15.3474  -17.7698
 RQW  C14  C  CH2   0  -0.463   9.5028  -15.4912  -15.5531
 RQW  C18  C  CR16  0  -0.237   8.5709  -12.8796  -21.0211
 RQW  C15  C  CH2   0  -0.426   8.1721  -15.6514  -16.2793
 RQW  C12  C  CH1   0  -0.223  10.2020  -13.8097  -17.3198
 RQW  C10  C  CR16  0  -0.073  12.2190  -13.0446  -22.3289
 RQW  C9   C  CR16  0  -0.325  12.4924  -13.6702  -23.5370
 RQW  C8   C  CR16  0  -0.146  12.7602  -15.0297  -23.5211
 RQW  C21  C  CR15  0  -0.209   5.4587  -14.3294  -24.0229
 RQW  C22  C  CR56  0  -0.231   6.0707  -13.7989  -21.7479
 RQW  C3   C  CH1   0  -0.323   9.1043  -16.4361  -18.5148
 RQW  C6   C  CR6   0   0.250  12.4631  -14.9827  -21.1488
 RQW  C5   C  CH2   0  -0.395  12.4557  -15.6612  -19.7993
 RQW  C1   C  CH3   0  -0.392   6.5449  -17.8006  -20.7633
 RQW  O1   O  O2    0  -0.476   7.4400  -16.9002  -20.1640
 RQW  C7   C  CR16  0  -0.340  12.7430  -15.6985  -22.3063
 RQW  N2   N  N     0  -0.412  12.2038  -13.6785  -21.1637
 RQW  C11  C  C     0   0.572  11.4077  -14.4774  -17.9875
 RQW  O2   O  O     0  -0.493  12.5027  -14.1623  -17.5391
 RQW  C13  C  CH2   0  -0.423  10.1072  -14.1206  -15.8229
 RQW  N3   N  N     0  -0.611   8.9291  -14.0392  -17.9782
 RQW  S1   S  S     0   1.373   7.9506  -12.7694  -18.3671
 RQW  O3   O  OS    0  -0.642   8.7555  -11.5596  -18.2953
 RQW  O4   O  OS    0  -0.636   6.7026  -12.8271  -17.6194
 RQW  N4   N  N     0  -0.370   6.6757  -13.9172  -24.0047
 RQW  S2   S  S2    0   0.243   4.6333  -14.3911  -22.5001
 RQW  C23  C  CR16  0  -0.253   6.3045  -13.5346  -20.4045
 RQW  H1   H  HCR6  0   0.279   9.0930  -12.9940  -23.0954
 RQW  H2   H  HCH1  0   0.285   7.3066  -15.3084  -18.2107
 RQW  H3   H  HCH2  0   0.250   9.3527  -15.6199  -14.4797
 RQW  H4   H  HCH2  0   0.231  10.2044  -16.2763  -15.8510
 RQW  H5   H  HCR6  0   0.294   9.5507  -12.5358  -20.7162
 RQW  H6   H  HCH2  0   0.240   7.4315  -14.9768  -15.8428
 RQW  H7   H  HCH2  0   0.246   7.7858  -16.6661  -16.1540
 RQW  H8   H  HCH1  0   0.316  10.4401  -12.7503  -17.4210
 RQW  H10  H  HCR6  0   0.270  12.4892  -13.1046  -24.4585
 RQW  H11  H  HCR6  0   0.273  12.9719  -15.5633  -24.4385
 RQW  H12  H  HCR5  0   0.312   4.9423  -14.6320  -24.9244
 RQW  H17  H  HCH1  0   0.271   9.7309  -16.9804  -17.8008
 RQW  H18  H  HCH2  0   0.270  12.5011  -16.7451  -19.9260
 RQW  H19  H  HCH2  0   0.289  13.3420  -15.3666  -19.2403
 RQW  H20  H  HCH3  0   0.231   6.0165  -17.2717  -21.5562
 RQW  H21  H  HCH3  0   0.204   7.0618  -18.6614  -21.2038
 RQW  H22  H  HCH3  0   0.204   5.8054  -18.1827  -20.0494
 RQW  H23  H  HCR6  0   0.268  12.9376  -16.7619  -22.2541
 RQW  H24  H  HCH2  0   0.252  11.0919  -14.0249  -15.3664
 RQW  H25  H  HCH2  0   0.241   9.4747  -13.3507  -15.3723
 RQW  H26  H  HCR6  0   0.300   5.5357  -13.6866  -19.6595
 RQW  C2   C  CH2   0  -0.150   8.1698  -17.4755  -19.1119
 RQW  C4   C  CH2   0  -0.260  10.0322  -15.8652  -19.5774
 RQW  N1   N  NT    0  -0.459  11.2720  -15.3109  -19.0397
 RQW  H9   H  HCR6  0   0.264  12.0011  -11.9824  -22.3025
 RQW  H13  H  HCH2  0   0.219   7.4970  -17.8619  -18.3313
 RQW  H14  H  HCH2  0   0.219   8.7599  -18.3314  -19.4699
 RQW  H15  H  HCH2  0   0.267   9.5224  -15.1453  -20.2186
 RQW  H16  H  HCH2  0   0.263  10.3378  -16.6885  -20.2252

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
 RQW  C21  N4   aromatic  1.285  0.020  1.285
 RQW  C21  S2   aromatic  1.733  0.020  1.733
 RQW  N4   C20  aromatic  1.372  0.020  1.372
 RQW  C9   C8   aromatic  1.386  0.020  1.386
 RQW  C9   C10  aromatic  1.388  0.020  1.388
 RQW  C8   C7   aromatic  1.387  0.020  1.387
 RQW  C10  N2   aromatic  1.327  0.020  1.327
 RQW  C20  C19  aromatic  1.398  0.020  1.398
 RQW  C20  C22  aromatic  1.404  0.020  1.404
 RQW  S2   C22  aromatic  1.727  0.020  1.727
 RQW  C19  C18  aromatic  1.376  0.020  1.376
 RQW  C7   C6   aromatic  1.389  0.020  1.389
 RQW  C22  C23  aromatic  1.389  0.020  1.389
 RQW  N2   C6   aromatic  1.330  0.020  1.330
 RQW  C6   C5   single    1.510  0.020  1.510
 RQW  C18  C17  aromatic  1.402  0.020  1.402
 RQW  C1   O1   single    1.404  0.020  1.404
 RQW  C23  C17  aromatic  1.380  0.020  1.380
 RQW  O1   C2   single    1.404  0.020  1.404
 RQW  C17  S1   single    1.771  0.020  1.771
 RQW  C4   N1   single    1.461  0.020  1.461
 RQW  C4   C3   single    1.522  0.020  1.522
 RQW  C5   N1   single    1.449  0.020  1.449
 RQW  C2   C3   single    1.520  0.020  1.520
 RQW  N1   C11  single    1.349  0.020  1.349
 RQW  C3   C16  single    1.543  0.020  1.543
 RQW  S1   N3   single    1.650  0.020  1.650
 RQW  S1   O3   double    1.455  0.020  1.455
 RQW  S1   O4   double    1.456  0.020  1.456
 RQW  N3   C16  single    1.465  0.020  1.465
 RQW  N3   C12  single    1.451  0.020  1.451
 RQW  C11  O2   double    1.225  0.020  1.225
 RQW  C11  C12  single    1.531  0.020  1.531
 RQW  C16  C15  single    1.527  0.020  1.527
 RQW  C12  C13  single    1.532  0.020  1.532
 RQW  C15  C14  single    1.524  0.020  1.524
 RQW  C13  C14  single    1.522  0.020  1.522
 RQW  C19  H1   single    0.930  0.020  1.080
 RQW  C16  H2   single    0.970  0.020  1.090
 RQW  C14  H3   single    0.970  0.020  1.090
 RQW  C14  H4   single    0.970  0.020  1.090
 RQW  C18  H5   single    0.930  0.020  1.080
 RQW  C15  H6   single    0.970  0.020  1.090
 RQW  C15  H7   single    0.970  0.020  1.090
 RQW  C12  H8   single    0.970  0.020  1.090
 RQW  C10  H9   single    0.930  0.020  1.080
 RQW  C9   H10  single    0.930  0.020  1.080
 RQW  C8   H11  single    0.930  0.020  1.080
 RQW  C21  H12  single    0.930  0.020  1.080
 RQW  C2   H13  single    0.970  0.020  1.090
 RQW  C2   H14  single    0.970  0.020  1.090
 RQW  C4   H15  single    0.970  0.020  1.090
 RQW  C4   H16  single    0.970  0.020  1.090
 RQW  C3   H17  single    0.970  0.020  1.090
 RQW  C5   H18  single    0.970  0.020  1.090
 RQW  C5   H19  single    0.970  0.020  1.090
 RQW  C1   H20  single    0.970  0.020  1.090
 RQW  C1   H21  single    0.970  0.020  1.090
 RQW  C1   H22  single    0.970  0.020  1.090
 RQW  C7   H23  single    0.930  0.020  1.080
 RQW  C13  H24  single    0.970  0.020  1.090
 RQW  C13  H25  single    0.970  0.020  1.090
 RQW  C23  H26  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
 RQW  N4   C20  C22  114.86  3.000
 RQW  C22  C20  C19  119.72  3.000
 RQW  N4   C20  C19  125.42  3.000
 RQW  H1   C19  C18  120.82  3.000
 RQW  H1   C19  C20  120.15  3.000
 RQW  C18  C19  C20  119.02  3.000
 RQW  C23  C17  S1   119.48  3.000
 RQW  S1   C17  C18  118.08  3.000
 RQW  C23  C17  C18  122.43  3.000
 RQW  H2   C16  N3   107.50  3.000
 RQW  H2   C16  C3   107.72  3.000
 RQW  N3   C16  C3   109.87  3.000
 RQW  H2   C16  C15  108.83  3.000
 RQW  N3   C16  C15  110.70  3.000
 RQW  C3   C16  C15  112.06  3.000
 RQW  H4   C14  H3   105.74  3.000
 RQW  H4   C14  C13  110.07  3.000
 RQW  H3   C14  C13  109.58  3.000
 RQW  H4   C14  C15  110.76  3.000
 RQW  H3   C14  C15  109.64  3.000
 RQW  C13  C14  C15  110.90  3.000
 RQW  H5   C18  C17  120.30  3.000
 RQW  H5   C18  C19  119.67  3.000
 RQW  C17  C18  C19  120.02  3.000
 RQW  H7   C15  H6   106.73  3.000
 RQW  H7   C15  C14  110.58  3.000
 RQW  H6   C15  C14  109.65  3.000
 RQW  H7   C15  C16  109.11  3.000
 RQW  H6   C15  C16  109.00  3.000
 RQW  C14  C15  C16  111.64  3.000
 RQW  H8   C12  N3   107.64  3.000
 RQW  H8   C12  C13  107.54  3.000
 RQW  N3   C12  C13  110.91  3.000
 RQW  H8   C12  C11  102.20  3.000
 RQW  C13  C12  C11  112.72  3.000
 RQW  N3   C12  C11  115.07  3.000
 RQW  H9   C10  N2   116.38  3.000
 RQW  H9   C10  C9   120.15  3.000
 RQW  N2   C10  C9   123.47  3.000
 RQW  H10  C9   C8   121.57  3.000
 RQW  H10  C9   C10  120.37  3.000
 RQW  C8   C9   C10  118.06  3.000
 RQW  H11  C8   C7   120.48  3.000
 RQW  H11  C8   C9   120.79  3.000
 RQW  C7   C8   C9   118.73  3.000
 RQW  H12  C21  S2   119.65  3.000
 RQW  H12  C21  N4   123.60  3.000
 RQW  S2   C21  N4   116.74  3.000
 RQW  C23  C22  S2   128.80  3.000
 RQW  C23  C22  C20  121.89  3.000
 RQW  S2   C22  C20  109.31  3.000
 RQW  H17  C3   C4   107.04  3.000
 RQW  H17  C3   C2   105.55  3.000
 RQW  C4   C3   C2   110.92  3.000
 RQW  H17  C3   C16  109.44  3.000
 RQW  C2   C3   C16  110.68  3.000
 RQW  C4   C3   C16  112.88  3.000
 RQW  N2   C6   C7   122.36  3.000
 RQW  N2   C6   C5   116.71  3.000
 RQW  C7   C6   C5   120.92  3.000
 RQW  H19  C5   H18  107.11  3.000
 RQW  H19  C5   N1   109.30  3.000
 RQW  H18  C5   N1   109.54  3.000
 RQW  H19  C5   C6   109.47  3.000
 RQW  H18  C5   C6   109.99  3.000
 RQW  N1   C5   C6   111.33  3.000
 RQW  H22  C1   H21  107.81  3.000
 RQW  H22  C1   H20  108.41  3.000
 RQW  H21  C1   H20  108.50  3.000
 RQW  H22  C1   O1   112.05  3.000
 RQW  H21  C1   O1   111.99  3.000
 RQW  H20  C1   O1   107.97  3.000
 RQW  C1   O1   C2   112.87  3.000
 RQW  H23  C7   C6   120.15  3.000
 RQW  H23  C7   C8   120.92  3.000
 RQW  C6   C7   C8   118.93  3.000
 RQW  C6   N2   C10  118.44  3.000
 RQW  O2   C11  N1   122.31  3.000
 RQW  O2   C11  C12  115.61  3.000
 RQW  N1   C11  C12  122.02  3.000
 RQW  H25  C13  H24  106.74  3.000
 RQW  H25  C13  C12  107.19  3.000
 RQW  H24  C13  C12  109.61  3.000
 RQW  H25  C13  C14  109.35  3.000
 RQW  H24  C13  C14  111.33  3.000
 RQW  C12  C13  C14  112.37  3.000
 RQW  S1   N3   C12  120.36  3.000
 RQW  C12  N3   C16  116.81  3.000
 RQW  S1   N3   C16  117.89  3.000
 RQW  O4   S1   O3   118.80  3.000
 RQW  O4   S1   N3   110.91  3.000
 RQW  O3   S1   N3   107.47  3.000
 RQW  O4   S1   C17  107.37  3.000
 RQW  O3   S1   C17  108.35  3.000
 RQW  N3   S1   C17  102.72  3.000
 RQW  C21  N4   C20  110.57  3.000
 RQW  C22  S2   C21   88.51  3.000
 RQW  H26  C23  C22  121.33  3.000
 RQW  H26  C23  C17  121.76  3.000
 RQW  C22  C23  C17  116.91  3.000
 RQW  H14  C2   H13  106.60  3.000
 RQW  H14  C2   O1   110.74  3.000
 RQW  H13  C2   O1   110.96  3.000
 RQW  H14  C2   C3   109.29  3.000
 RQW  H13  C2   C3   109.71  3.000
 RQW  O1   C2   C3   109.50  3.000
 RQW  H16  C4   H15  106.26  3.000
 RQW  H16  C4   N1   105.49  3.000
 RQW  H15  C4   N1   111.26  3.000
 RQW  H16  C4   C3   107.60  3.000
 RQW  H15  C4   C3   111.91  3.000
 RQW  N1   C4   C3   113.76  3.000
 RQW  C11  N1   C5   118.42  3.000
 RQW  C11  N1   C4   127.36  3.000
 RQW  C5   N1   C4   114.12  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
 RQW  CONST_01  S2   C21  N4   C20     0.00   0.0  0
 RQW  CONST_02  C17  C18  C19  C20     0.00   0.0  0
 RQW  CONST_03  C21  S2   C22  C20     0.00   0.0  0
 RQW  CONST_04  C17  C23  C22  C20     0.00   0.0  0
 RQW  CONST_05  C21  N4   C20  C19   180.00   0.0  0
 RQW  CONST_06  S2   C22  C20  C19   180.00   0.0  0
 RQW  CONST_07  C23  C22  C20  C19     0.00   0.0  0
 RQW  CONST_08  C23  C17  C18  C19     0.00   0.0  0
 RQW  CONST_09  S2   C22  C23  C17   180.00   0.0  0
 RQW  CONST_10  N4   C20  C19  C18   180.00   0.0  0
 RQW  CONST_11  C22  C20  C19  C18     0.00   0.0  0
 RQW  CONST_12  C22  C23  C17  C18     0.00   0.0  0
 RQW  CONST_13  C7   C8   C9   C10     0.00   0.0  0
 RQW  CONST_14  C7   C6   N2   C10     0.00   0.0  0
 RQW  CONST_15  C6   C7   C8   C9      0.00   0.0  0
 RQW  CONST_16  C6   N2   C10  C9      0.00   0.0  0
 RQW  CONST_17  N2   C10  C9   C8      0.00   0.0  0
 RQW  CONST_18  N2   C6   C7   C8      0.00   0.0  0
 RQW  CONST_19  C22  C20  N4   C21     0.00   0.0  0
 RQW  CONST_20  C23  C22  S2   C21   180.00   0.0  0
 RQW  CONST_21  N4   C21  S2   C22     0.00   0.0  0
 RQW  CONST_22  S2   C22  C20  N4      0.00   0.0  0
 RQW  CONST_23  C23  C22  C20  N4    180.00   0.0  0
 RQW  CONST_24  C4   N1   C11  C12     0.00   0.0  0
 RQW  CONST_25  S1   C17  C18  C19   180.00   0.0  0
 RQW  CONST_26  C5   C6   N2   C10   180.00   0.0  0
 RQW  CONST_27  C5   C6   C7   C8    180.00   0.0  0
 RQW  CONST_28  S1   C17  C23  C22   180.00   0.0  0
 RQW  CONST_29  C5   N1   C11  C12   180.00   0.0  0
 RQW  CONST_30  O2   C11  N1   C4    180.00   0.0  0
 RQW  CONST_31  H12  C21  N4   C20   180.00   0.0  0
 RQW  CONST_32  H5   C18  C19  C20   180.00   0.0  0
 RQW  CONST_33  H26  C23  C22  C20   180.00   0.0  0
 RQW  CONST_34  H1   C19  C18  C17   180.00   0.0  0
 RQW  CONST_35  H26  C23  C17  C18   180.00   0.0  0
 RQW  CONST_36  H11  C8   C9   C10   180.00   0.0  0
 RQW  CONST_37  H23  C7   C8   C9    180.00   0.0  0
 RQW  CONST_38  H9   C10  C9   C8    180.00   0.0  0
 RQW  CONST_39  H1   C19  C20  C22   180.00   0.0  0
 RQW  CONST_40  H12  C21  S2   C22   180.00   0.0  0
 RQW  CONST_41  H11  C8   C7   C6    180.00   0.0  0
 RQW  CONST_42  H9   C10  N2   C6    180.00   0.0  0
 RQW  CONST_43  H10  C9   C8   C7    180.00   0.0  0
 RQW  CONST_44  H10  C9   C10  N2    180.00   0.0  0
 RQW  CONST_45  H23  C7   C6   N2    180.00   0.0  0
 RQW  CONST_46  H1   C19  C20  N4      0.00   0.0  0
 RQW  CONST_47  H26  C23  C22  S2      0.00   0.0  0
 RQW  CONST_48  H5   C18  C17  C23   180.00   0.0  0
 RQW  CONST_49  O2   C11  N1   C5      0.00   0.0  0
 RQW  Var_01    C13  C14  C15  C16    53.36  30.0  1
 RQW  Var_02    C12  C13  C14  C15   -52.49  30.0  1
 RQW  Var_03    C11  N1   C4   C3    -47.02  30.0  3
 RQW  Var_04    C16  N3   S1   C17   -75.41  30.0  3
 RQW  Var_05    C12  N3   S1   C17   130.23  30.0  3
 RQW  Var_06    N3   S1   C17  C18   -72.52  30.0  2
 RQW  Var_07    C6   C5   N1   C4     69.13  30.0  3
 RQW  Var_08    C5   N1   C4   C3    136.76  30.0  3
 RQW  Var_09    C11  N1   C5   C6   -107.45  30.0  3
 RQW  Var_10    C7   C6   C5   N1   -132.38  30.0  3
 RQW  Var_11    N2   C6   C5   N1     48.27  30.0  3
 RQW  Var_12    C23  C17  S1   N3    106.26  30.0  3
 RQW  Var_13    H3   C14  C15  C16   174.51  30.0  1
 RQW  Var_14    H4   C14  C15  C16   -69.17  30.0  1
 RQW  Var_15    H24  C13  C14  C15  -175.88  30.0  1
 RQW  Var_16    H25  C13  C14  C15    66.41  30.0  1
 RQW  Var_17    H3   C14  C13  C12  -173.67  30.0  1
 RQW  Var_18    H4   C14  C13  C12    70.44  30.0  1
 RQW  Var_19    H15  C4   N1   C11    80.49  30.0  3
 RQW  Var_20    H16  C4   N1   C11  -164.71  30.0  3
 RQW  Var_21    H6   C15  C14  C13   -67.55  30.0  1
 RQW  Var_22    H7   C15  C14  C13   175.03  30.0  1
 RQW  Var_23    O3   S1   N3   C16   170.42  30.0  2
 RQW  Var_24    O4   S1   N3   C16    39.04  30.0  2
 RQW  Var_25    O3   S1   C17  C18    41.01  30.0  2
 RQW  Var_26    O4   S1   C17  C18   170.48  30.0  2
 RQW  Var_27    O3   S1   N3   C12    16.06  30.0  2
 RQW  Var_28    O4   S1   N3   C12  -115.32  30.0  2
 RQW  Var_29    C23  C17  S1   O3   -140.21  30.0  3
 RQW  Var_30    C23  C17  S1   O4    -10.74  30.0  3
 RQW  Var_31    H18  C5   N1   C4    -52.74  30.0  3
 RQW  Var_32    H19  C5   N1   C4   -169.82  30.0  3
 RQW  Var_33    H15  C4   N1   C5    -95.73  30.0  3
 RQW  Var_34    H16  C4   N1   C5     19.07  30.0  3
 RQW  Var_35    H18  C5   C6   C7    -10.77  30.0  2
 RQW  Var_36    H19  C5   C6   C7    106.67  30.0  2
 RQW  Var_37    H18  C5   C6   N2    169.88  30.0  2
 RQW  Var_38    H19  C5   C6   N2    -72.68  30.0  2
 RQW  Var_39    H18  C5   N1   C11   130.67  30.0  3
 RQW  Var_40    H19  C5   N1   C11    13.60  30.0  3
 RQW  Var_41    C1   O1   C2   C3   -179.63  30.0  2
 RQW  Var_42    H20  C1   O1   C2    179.39  30.0  3
 RQW  Var_43    H21  C1   O1   C2    -61.22  30.0  3
 RQW  Var_44    H22  C1   O1   C2     60.08  30.0  3
 RQW  Var_45    H13  C2   O1   C1    -58.39  30.0  3
 RQW  Var_46    H14  C2   O1   C1     59.79  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
 RQW  chir_01  C16  C3   N3   C15  positiv
 RQW  chir_02  C12  N3   C11  C13  positiv
 RQW  chir_03  C3   C16  C2   C4   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
 RQW  plan-1  C10  0.020
 RQW  plan-1  C9   0.020
 RQW  plan-1  C8   0.020
 RQW  plan-1  C6   0.020
 RQW  plan-1  C5   0.020
 RQW  plan-1  C7   0.020
 RQW  plan-1  N2   0.020
 RQW  plan-1  H10  0.020
 RQW  plan-1  H11  0.020
 RQW  plan-1  H23  0.020
 RQW  plan-1  H9   0.020
 RQW  plan-2  C20  0.020
 RQW  plan-2  C19  0.020
 RQW  plan-2  C17  0.020
 RQW  plan-2  C18  0.020
 RQW  plan-2  C21  0.020
 RQW  plan-2  C22  0.020
 RQW  plan-2  S1   0.020
 RQW  plan-2  N4   0.020
 RQW  plan-2  S2   0.020
 RQW  plan-2  C23  0.020
 RQW  plan-2  H1   0.020
 RQW  plan-2  H5   0.020
 RQW  plan-2  H12  0.020
 RQW  plan-2  H26  0.020
 RQW  plan-3  C12  0.020
 RQW  plan-3  C5   0.020
 RQW  plan-3  C11  0.020
 RQW  plan-3  O2   0.020
 RQW  plan-3  C4   0.020
 RQW  plan-3  N1   0.020

