# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 17:12:33 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1c([nH]c2ccc(cc12)C3CCNCC3)c4cc(C)nc(C)c4
#
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
 RQY  RQY  "2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole"
  ligand  55  26  .  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_RQY
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
 RQY  C10  C  CH1   0  -0.347  24.7087  -27.6975  45.9639
 RQY  C13  C  CH2   0  -0.404  23.7456  -26.5852  46.3922
 RQY  C17  C  CH2   0  -0.405  24.2762  -28.2577  44.6054
 RQY  C20  C  CR6   0   0.242  28.8899  -32.4166  53.2044
 RQY  C22  C  CR6   0   0.237  27.7712  -34.2696  52.4408
 RQY  C26  C  CH3   0  -0.716  29.8552  -31.8526  54.2021
 RQY  C01  C  CR6   0   0.205  24.8581  -28.7644  47.0192
 RQY  C02  C  CR16  0  -0.341  23.7569  -29.5678  47.3849
 RQY  C03  C  CR16  0  -0.297  23.8529  -30.5433  48.3546
 RQY  C04  C  CR56  0   0.321  25.0887  -30.7189  48.9763
 RQY  C05  C  CR56  0   0.090  26.2114  -29.9330  48.6464
 RQY  C06  C  CR16  0  -0.486  26.0730  -28.9528  47.6512
 RQY  N07  N  NR15  0  -0.746  25.4669  -31.5894  49.9509
 RQY  C08  C  CR5   0   0.276  26.7820  -31.3638  50.2817
 RQY  C09  C  CR5   0   0.031  27.2930  -30.3616  49.4870
 RQY  C11  C  CH1   0  -0.372  28.7113  -29.8696  49.4462
 RQY  C12  C  CH3   0  -0.649  28.8251  -28.4231  49.9305
 RQY  C14  C  CH2   0  -0.292  23.6096  -25.5363  45.2978
 RQY  N15  N  NH1   0  -0.593  23.1616  -26.1603  44.0659
 RQY  C16  C  CH2   0  -0.293  24.1193  -27.1391  43.5847
 RQY  C18  C  CR6   0   0.158  27.4208  -32.1729  51.3178
 RQY  C19  C  CR16  0  -0.422  28.3044  -31.6106  52.2401
 RQY  N21  N  N     0  -0.448  28.6247  -33.7213  53.2979
 RQY  C23  C  CR16  0  -0.401  27.1509  -33.5320  51.4355
 RQY  H1   H  HCH1  0   0.227  25.6946  -27.2360  45.8247
 RQY  H2   H  HCH2  0   0.228  24.1029  -26.1153  47.3118
 RQY  H3   H  HCH2  0   0.215  22.7598  -27.0082  46.6095
 RQY  H4   H  HCH2  0   0.215  23.3224  -28.7851  44.7022
 RQY  H5   H  HCH2  0   0.228  25.0099  -28.9845  44.2485
 RQY  H6   H  HCH3  0   0.227  29.2823  -31.0778  47.7284
 RQY  H7   H  HCH3  0   0.221  28.8452  -29.4236  47.3074
 RQY  H8   H  HCH3  0   0.227  30.3890  -29.7516  48.0828
 RQY  H9   H  HCH3  0   0.249  29.5120  -32.0370  55.2208
 RQY  H10  H  HCH3  0   0.250  30.8321  -32.3278  54.1015
 RQY  H11  H  HCH3  0   0.243  29.9865  -30.7797  54.0746
 RQY  H12  H  HCR6  0   0.241  22.8029  -29.4176  46.8935
 RQY  H13  H  HCR6  0   0.253  22.9976  -31.1507  48.6232
 RQY  H14  H  HCR6  0   0.233  26.9130  -28.3265  47.3745
 RQY  H15  H  HNR5  0   0.406  24.8439  -32.2026  50.4513
 RQY  H16  H  HCH1  0   0.240  29.3002  -30.4884  50.1275
 RQY  H17  H  HCH3  0   0.229  28.4412  -28.3149  50.9460
 RQY  H18  H  HCH3  0   0.226  29.8666  -28.0967  49.9307
 RQY  H19  H  HCH3  0   0.223  28.2653  -27.7397  49.2896
 RQY  H20  H  HCH2  0   0.183  24.5779  -25.0207  45.1808
 RQY  H21  H  HCH2  0   0.229  22.8823  -24.7777  45.5952
 RQY  H22  H  HNH1  0   0.349  23.0188  -25.4505  43.3594
 RQY  H24  H  HCH2  0   0.229  23.7617  -27.5480  42.6371
 RQY  H25  H  HCH2  0   0.184  25.1107  -26.6970  43.3867
 RQY  H26  H  HCR6  0   0.271  28.5153  -30.5497  52.2268
 RQY  H27  H  HCR6  0   0.257  26.4790  -34.0286  50.7460
 RQY  H28  H  HCH3  0   0.247  27.9781  -36.1403  53.4646
 RQY  H29  H  HCH3  0   0.248  26.4281  -35.9373  52.6364
 RQY  H30  H  HCH3  0   0.251  27.8750  -36.2852  51.7085
 RQY  C25  C  CH3   0  -0.732  27.4986  -35.7384  52.5747
 RQY  C24  C  CH3   0  -0.645  29.3370  -30.0404  48.0598

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
 RQY  C16  N15  single    1.451  0.020  1.451
 RQY  C16  C17  single    1.522  0.020  1.522
 RQY  N15  C14  single    1.452  0.020  1.452
 RQY  C17  C10  single    1.532  0.020  1.532
 RQY  C14  C13  single    1.522  0.020  1.522
 RQY  C10  C13  single    1.532  0.020  1.532
 RQY  C10  C01  single    1.508  0.020  1.508
 RQY  C01  C02  aromatic  1.411  0.020  1.411
 RQY  C01  C06  aromatic  1.382  0.020  1.382
 RQY  C02  C03  aromatic  1.379  0.020  1.379
 RQY  C06  C05  aromatic  1.404  0.020  1.404
 RQY  C24  C11  single    1.531  0.020  1.531
 RQY  C03  C04  aromatic  1.394  0.020  1.394
 RQY  C05  C04  aromatic  1.410  0.020  1.410
 RQY  C05  C09  aromatic  1.435  0.020  1.435
 RQY  C04  N07  aromatic  1.360  0.020  1.360
 RQY  C11  C12  single    1.530  0.020  1.530
 RQY  C11  C09  single    1.502  0.020  1.502
 RQY  C09  C08  aromatic  1.377  0.020  1.377
 RQY  N07  C08  aromatic  1.375  0.020  1.375
 RQY  C08  C18  single    1.462  0.020  1.462
 RQY  C18  C23  aromatic  1.391  0.020  1.391
 RQY  C18  C19  aromatic  1.396  0.020  1.396
 RQY  C23  C22  aromatic  1.393  0.020  1.393
 RQY  C19  C20  aromatic  1.386  0.020  1.386
 RQY  C25  C22  single    1.500  0.020  1.500
 RQY  C22  N21  aromatic  1.328  0.020  1.328
 RQY  N21  C20  aromatic  1.335  0.020  1.335
 RQY  C20  C26  single    1.498  0.020  1.498
 RQY  C10  H1   single    0.970  0.020  1.090
 RQY  C13  H2   single    0.970  0.020  1.090
 RQY  C13  H3   single    0.970  0.020  1.090
 RQY  C17  H4   single    0.970  0.020  1.090
 RQY  C17  H5   single    0.970  0.020  1.090
 RQY  C24  H6   single    0.970  0.020  1.090
 RQY  C24  H7   single    0.970  0.020  1.090
 RQY  C24  H8   single    0.970  0.020  1.090
 RQY  C26  H9   single    0.970  0.020  1.090
 RQY  C26  H10  single    0.970  0.020  1.090
 RQY  C26  H11  single    0.970  0.020  1.090
 RQY  C02  H12  single    0.930  0.020  1.080
 RQY  C03  H13  single    0.930  0.020  1.080
 RQY  C06  H14  single    0.930  0.020  1.080
 RQY  N07  H15  single    0.860  0.020  1.020
 RQY  C11  H16  single    0.970  0.020  1.090
 RQY  C12  H17  single    0.970  0.020  1.090
 RQY  C12  H18  single    0.970  0.020  1.090
 RQY  C12  H19  single    0.970  0.020  1.090
 RQY  C14  H20  single    0.970  0.020  1.090
 RQY  C14  H21  single    0.970  0.020  1.090
 RQY  N15  H22  single    0.890  0.020  1.040
 RQY  C16  H24  single    0.970  0.020  1.090
 RQY  C16  H25  single    0.970  0.020  1.090
 RQY  C19  H26  single    0.930  0.020  1.080
 RQY  C23  H27  single    0.930  0.020  1.080
 RQY  C25  H28  single    0.970  0.020  1.090
 RQY  C25  H29  single    0.970  0.020  1.090
 RQY  C25  H30  single    0.970  0.020  1.090

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
 RQY  H1   C10  C01  107.30  3.000
 RQY  H1   C10  C17  107.15  3.000
 RQY  C01  C10  C17  112.94  3.000
 RQY  H1   C10  C13  107.15  3.000
 RQY  C01  C10  C13  112.34  3.000
 RQY  C17  C10  C13  109.63  3.000
 RQY  H3   C13  H2   107.08  3.000
 RQY  H3   C13  C14  109.18  3.000
 RQY  H2   C13  C14  109.75  3.000
 RQY  H3   C13  C10  109.94  3.000
 RQY  H2   C13  C10  109.98  3.000
 RQY  C14  C13  C10  110.82  3.000
 RQY  H5   C17  H4   107.07  3.000
 RQY  H5   C17  C16  109.81  3.000
 RQY  H4   C17  C16  108.88  3.000
 RQY  H5   C17  C10  110.08  3.000
 RQY  H4   C17  C10  110.12  3.000
 RQY  C16  C17  C10  110.79  3.000
 RQY  N21  C20  C19  122.21  3.000
 RQY  N21  C20  C26  116.70  3.000
 RQY  C19  C20  C26  121.09  3.000
 RQY  C25  C22  C23  120.15  3.000
 RQY  C25  C22  N21  117.61  3.000
 RQY  C23  C22  N21  122.24  3.000
 RQY  H11  C26  H10  108.10  3.000
 RQY  H11  C26  H9   108.31  3.000
 RQY  H10  C26  H9   107.11  3.000
 RQY  H11  C26  C20  111.76  3.000
 RQY  H10  C26  C20  110.58  3.000
 RQY  H9   C26  C20  110.83  3.000
 RQY  C06  C01  C02  119.32  3.000
 RQY  C06  C01  C10  120.22  3.000
 RQY  C02  C01  C10  120.45  3.000
 RQY  H12  C02  C03  118.58  3.000
 RQY  H12  C02  C01  119.38  3.000
 RQY  C03  C02  C01  122.05  3.000
 RQY  H13  C03  C04  121.25  3.000
 RQY  H13  C03  C02  121.08  3.000
 RQY  C04  C03  C02  117.67  3.000
 RQY  N07  C04  C05  107.64  3.000
 RQY  N07  C04  C03  130.27  3.000
 RQY  C05  C04  C03  122.09  3.000
 RQY  C09  C05  C06  134.27  3.000
 RQY  C09  C05  C04  107.26  3.000
 RQY  C06  C05  C04  118.47  3.000
 RQY  H14  C06  C05  120.54  3.000
 RQY  H14  C06  C01  119.06  3.000
 RQY  C05  C06  C01  120.40  3.000
 RQY  H15  N07  C08  124.89  3.000
 RQY  H15  N07  C04  125.00  3.000
 RQY  C08  N07  C04  109.47  3.000
 RQY  C18  C08  C09  130.51  3.000
 RQY  C18  C08  N07  119.86  3.000
 RQY  C09  C08  N07  109.60  3.000
 RQY  C11  C09  C08  127.19  3.000
 RQY  C08  C09  C05  106.00  3.000
 RQY  C11  C09  C05  126.72  3.000
 RQY  H16  C11  C12  107.33  3.000
 RQY  H16  C11  C09  107.85  3.000
 RQY  C12  C11  C09  111.81  3.000
 RQY  H16  C11  C24  106.34  3.000
 RQY  C09  C11  C24  111.97  3.000
 RQY  C12  C11  C24  111.21  3.000
 RQY  H19  C12  H18  107.60  3.000
 RQY  H19  C12  H17  107.70  3.000
 RQY  H18  C12  H17  107.82  3.000
 RQY  H19  C12  C11  111.59  3.000
 RQY  H18  C12  C11  110.72  3.000
 RQY  H17  C12  C11  111.24  3.000
 RQY  H21  C14  H20  106.78  3.000
 RQY  H21  C14  N15  108.91  3.000
 RQY  H20  C14  N15  112.44  3.000
 RQY  H21  C14  C13  110.02  3.000
 RQY  H20  C14  C13  108.66  3.000
 RQY  N15  C14  C13  109.97  3.000
 RQY  H22  N15  C16  109.56  3.000
 RQY  H22  N15  C14  109.54  3.000
 RQY  C16  N15  C14  111.57  3.000
 RQY  H25  C16  H24  106.77  3.000
 RQY  H25  C16  N15  112.47  3.000
 RQY  H24  C16  N15  108.91  3.000
 RQY  H25  C16  C17  108.79  3.000
 RQY  H24  C16  C17  109.89  3.000
 RQY  N15  C16  C17  109.95  3.000
 RQY  C23  C18  C19  117.43  3.000
 RQY  C19  C18  C08  121.48  3.000
 RQY  C23  C18  C08  121.08  3.000
 RQY  H26  C19  C18  120.69  3.000
 RQY  H26  C19  C20  119.76  3.000
 RQY  C18  C19  C20  119.52  3.000
 RQY  C22  N21  C20  119.09  3.000
 RQY  H27  C23  C18  120.96  3.000
 RQY  H27  C23  C22  119.53  3.000
 RQY  C18  C23  C22  119.49  3.000
 RQY  H30  C25  H29  106.98  3.000
 RQY  H30  C25  H28  108.19  3.000
 RQY  H29  C25  H28  108.60  3.000
 RQY  H30  C25  C22  110.92  3.000
 RQY  H29  C25  C22  111.23  3.000
 RQY  H28  C25  C22  110.78  3.000
 RQY  H8   C24  H7   107.44  3.000
 RQY  H8   C24  H6   107.85  3.000
 RQY  H7   C24  H6   107.82  3.000
 RQY  H8   C24  C11  110.21  3.000
 RQY  H7   C24  C11  112.19  3.000
 RQY  H6   C24  C11  111.15  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
 RQY  CONST_01  C08  C18  C19  C20   180.00   0.0  0
 RQY  CONST_02  C23  C18  C19  C20     0.00   0.0  0
 RQY  CONST_03  C23  C22  N21  C20     0.00   0.0  0
 RQY  CONST_04  C08  C18  C23  C22   180.00   0.0  0
 RQY  CONST_05  C19  C18  C23  C22     0.00   0.0  0
 RQY  CONST_06  C19  C20  N21  C22     0.00   0.0  0
 RQY  CONST_07  C04  C03  C02  C01     0.00   0.0  0
 RQY  CONST_08  C04  C05  C06  C01     0.00   0.0  0
 RQY  CONST_09  C09  C05  C06  C01   180.00   0.0  0
 RQY  CONST_10  C05  C06  C01  C02     0.00   0.0  0
 RQY  CONST_11  C05  C04  C03  C02     0.00   0.0  0
 RQY  CONST_12  N07  C04  C03  C02   180.00   0.0  0
 RQY  CONST_13  C06  C01  C02  C03     0.00   0.0  0
 RQY  CONST_14  C06  C05  C04  C03     0.00   0.0  0
 RQY  CONST_15  C09  C05  C04  C03   180.00   0.0  0
 RQY  CONST_16  C08  N07  C04  C03   180.00   0.0  0
 RQY  CONST_17  C08  C09  C05  C04     0.00   0.0  0
 RQY  CONST_18  C09  C08  N07  C04     0.00   0.0  0
 RQY  CONST_19  C18  C08  N07  C04   180.00   0.0  0
 RQY  CONST_20  C08  N07  C04  C05     0.00   0.0  0
 RQY  CONST_21  N07  C08  C09  C05     0.00   0.0  0
 RQY  CONST_22  C18  C08  C09  C05   180.00   0.0  0
 RQY  CONST_23  N07  C04  C05  C06   180.00   0.0  0
 RQY  CONST_24  C08  C09  C05  C06   180.00   0.0  0
 RQY  CONST_25  C09  C05  C04  N07     0.00   0.0  0
 RQY  CONST_30  N21  C22  C23  C18     0.00   0.0  0
 RQY  CONST_31  N21  C20  C19  C18     0.00   0.0  0
 RQY  CONST_32  C03  C02  C01  C10   180.00   0.0  0
 RQY  CONST_33  C05  C06  C01  C10   180.00   0.0  0
 RQY  CONST_34  C25  C22  N21  C20   180.00   0.0  0
 RQY  CONST_35  C26  C20  N21  C22   180.00   0.0  0
 RQY  CONST_36  C18  C19  C20  C26   180.00   0.0  0
 RQY  CONST_37  C11  C09  C05  C04   180.00   0.0  0
 RQY  CONST_38  C11  C09  C05  C06     0.00   0.0  0
 RQY  CONST_39  C11  C09  C08  N07   180.00   0.0  0
 RQY  CONST_40  C18  C08  C09  C11     0.00   0.0  0
 RQY  CONST_41  C25  C22  C23  C18   180.00   0.0  0
 RQY  CONST_42  H12  C02  C01  C10     0.00   0.0  0
 RQY  CONST_43  H14  C06  C01  C10     0.00   0.0  0
 RQY  CONST_44  H13  C03  C02  C01   180.00   0.0  0
 RQY  CONST_45  H14  C06  C01  C02   180.00   0.0  0
 RQY  CONST_46  H15  N07  C04  C03     0.00   0.0  0
 RQY  CONST_47  H12  C02  C03  C04   180.00   0.0  0
 RQY  CONST_48  H14  C06  C05  C04   180.00   0.0  0
 RQY  CONST_49  H13  C03  C04  C05   180.00   0.0  0
 RQY  CONST_50  H15  N07  C04  C05   180.00   0.0  0
 RQY  CONST_51  H12  C02  C01  C06   180.00   0.0  0
 RQY  CONST_52  H13  C03  C04  N07     0.00   0.0  0
 RQY  CONST_53  H27  C23  C18  C08     0.00   0.0  0
 RQY  CONST_54  H26  C19  C18  C08     0.00   0.0  0
 RQY  CONST_55  H14  C06  C05  C09     0.00   0.0  0
 RQY  CONST_56  H15  N07  C08  C09   180.00   0.0  0
 RQY  CONST_57  H15  N07  C08  C18     0.00   0.0  0
 RQY  CONST_58  H27  C23  C18  C19   180.00   0.0  0
 RQY  CONST_59  H27  C23  C22  N21   180.00   0.0  0
 RQY  CONST_60  H26  C19  C20  N21   180.00   0.0  0
 RQY  CONST_61  H26  C19  C18  C23   180.00   0.0  0
 RQY  Var_01    N15  C16  C17  C10   -57.24  30.0  1
 RQY  Var_02    N15  C14  C13  C10    57.14  30.0  1
 RQY  Var_03    C16  N15  C14  C13   -61.97  30.0  1
 RQY  Var_04    C14  N15  C16  C17    62.01  30.0  1
 RQY  Var_05    H24  C16  C17  C10  -177.11  30.0  1
 RQY  Var_06    H25  C16  C17  C10    66.32  30.0  1
 RQY  Var_07    H20  C14  C13  C10   -66.31  30.0  1
 RQY  Var_08    H21  C14  C13  C10   177.11  30.0  1
 RQY  Var_09    H22  N15  C14  C13   176.55  30.0  1
 RQY  Var_10    H22  N15  C16  C17  -176.51  30.0  1
 RQY  Var_11    H24  C16  N15  C14  -177.53  30.0  1
 RQY  Var_12    H25  C16  N15  C14   -59.38  30.0  1
 RQY  Var_13    H4   C17  C16  N15    64.00  30.0  1
 RQY  Var_14    H5   C17  C16  N15  -179.06  30.0  1
 RQY  Var_15    H2   C13  C14  N15   178.81  30.0  1
 RQY  Var_16    H3   C13  C14  N15   -64.09  30.0  1
 RQY  Var_17    H20  C14  N15  C16    59.25  30.0  1
 RQY  Var_18    H21  C14  N15  C16   177.40  30.0  1
 RQY  Var_19    C05  C09  C11  C24   -56.26  30.0  2
 RQY  Var_20    C08  C09  C11  C24   119.78  30.0  2
 RQY  Var_21    C12  C11  C09  C05    69.31  30.0  2
 RQY  Var_22    C12  C11  C09  C08  -114.65  30.0  2
 RQY  Var_23    H16  C11  C09  C05  -172.92  30.0  2
 RQY  Var_24    H16  C11  C09  C08     3.12  30.0  2
 RQY  Var_25    H9   C26  C20  C19   122.61  30.0  2
 RQY  Var_26    H10  C26  C20  C19  -118.76  30.0  2
 RQY  Var_27    H11  C26  C20  C19     1.71  30.0  2
 RQY  Var_28    H28  C25  C22  N21     6.52  30.0  2
 RQY  Var_29    H29  C25  C22  N21   127.41  30.0  2
 RQY  Var_30    H30  C25  C22  N21  -113.65  30.0  2
 RQY  Var_31    H9   C26  C20  N21   -57.14  30.0  2
 RQY  Var_32    H10  C26  C20  N21    61.48  30.0  2
 RQY  Var_33    H11  C26  C20  N21  -178.05  30.0  2
 RQY  Var_34    H28  C25  C22  C23  -174.21  30.0  2
 RQY  Var_35    H29  C25  C22  C23   -53.31  30.0  2
 RQY  Var_36    H30  C25  C22  C23    65.63  30.0  2
 RQY  Var_37    H6   C24  C11  C09   -55.83  30.0  3
 RQY  Var_38    H7   C24  C11  C09    64.98  30.0  3
 RQY  Var_39    H8   C24  C11  C09  -175.34  30.0  3
 RQY  Var_40    H17  C12  C11  C09    57.91  30.0  3
 RQY  Var_41    H18  C12  C11  C09   177.78  30.0  3
 RQY  Var_42    H19  C12  C11  C09   -62.39  30.0  3
 RQY  Var_43    H17  C12  C11  C24  -176.10  30.0  3
 RQY  Var_44    H18  C12  C11  C24   -56.23  30.0  3
 RQY  Var_45    H19  C12  C11  C24    63.59  30.0  3
 RQY  Var_46    H6   C24  C11  C12   178.28  30.0  3
 RQY  Var_47    H7   C24  C11  C12   -60.92  30.0  3
 RQY  Var_48    H8   C24  C11  C12    58.76  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
 RQY  chir_01  C10  C17  C13  C01  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
 RQY  plan-1  C20  0.020
 RQY  plan-1  C22  0.020
 RQY  plan-1  C26  0.020
 RQY  plan-1  C08  0.020
 RQY  plan-1  C18  0.020
 RQY  plan-1  C19  0.020
 RQY  plan-1  N21  0.020
 RQY  plan-1  C23  0.020
 RQY  plan-1  H26  0.020
 RQY  plan-1  H27  0.020
 RQY  plan-1  C25  0.020
 RQY  plan-2  C10  0.020
 RQY  plan-2  C01  0.020
 RQY  plan-2  C02  0.020
 RQY  plan-2  C03  0.020
 RQY  plan-2  C04  0.020
 RQY  plan-2  C05  0.020
 RQY  plan-2  C06  0.020
 RQY  plan-2  N07  0.020
 RQY  plan-2  C08  0.020
 RQY  plan-2  C09  0.020
 RQY  plan-2  C11  0.020
 RQY  plan-2  C18  0.020
 RQY  plan-2  H12  0.020
 RQY  plan-2  H13  0.020
 RQY  plan-2  H14  0.020
 RQY  plan-2  H15  0.020

