# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 14:17:22 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
#
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
 1XQ  1XQ  2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide  ligand  66  37  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1XQ
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
 1XQ  O1   O  O2    0  -0.489  -4.0556  -4.7225   1.0828
 1XQ  C1   C  CH2   0  -0.160  -3.7377  -3.8900   2.1782
 1XQ  C2   C  CH2   0  -0.518  -2.9865  -2.6564   1.7078
 1XQ  C3   C  CH2   0  -0.194  -4.9966  -4.1373   0.2196
 1XQ  C4   C  CR6   0  -0.196  -4.6433  -2.7211  -0.1316
 1XQ  C5   C  CR6   0   0.248  -3.6920  -2.0267   0.5502
 1XQ  N1   N  N     0  -0.384  -3.3332  -0.7496   0.2421
 1XQ  C6   C  CR6   0   0.537  -3.9415  -0.1798  -0.7398
 1XQ  N2   N  NR16  0  -0.683  -4.9105  -0.7894  -1.4535
 1XQ  C7   C  CR6   0   0.534  -5.3452  -2.0840  -1.2114
 1XQ  C8   C  CH2   0  -0.406  -3.6035   1.2414  -1.1159
 1XQ  N3   N  NT    0  -0.366  -2.4247   1.6880  -0.4252
 1XQ  O2   O  O     0  -0.435  -6.2409  -2.5832  -1.8775
 1XQ  C9   C  C     0   0.584  -1.2369   1.1512  -0.8239
 1XQ  O3   O  O     0  -0.433  -1.1538   0.5503  -1.8778
 1XQ  C10  C  CH2   0  -0.431  -0.0365   1.3499   0.0901
 1XQ  N4   N  NT    0  -0.331   1.1540   0.7391  -0.4337
 1XQ  C11  C  CH2   0  -0.280   1.1589  -0.7054  -0.2443
 1XQ  C12  C  CH2   0  -0.386   2.3641  -1.3367  -0.9189
 1XQ  C13  C  CH1   0  -0.439   3.6443  -0.7448  -0.3449
 1XQ  C14  C  CH2   0  -0.417   3.6097   0.7863  -0.4955
 1XQ  C15  C  CH2   0  -0.275   2.3446   1.3463   0.1375
 1XQ  C16  C  C     0   0.489   4.8894  -1.2916  -0.9936
 1XQ  O4   O  O     0  -0.395   4.8556  -1.8685  -2.0616
 1XQ  C17  C  CR6   0   0.003   6.1993  -1.1006  -0.3000
 1XQ  C18  C  CR16  0  -0.251   7.3769  -1.3878  -0.9947
 1XQ  C19  C  CR6   0   0.490   8.6660  -0.8017   0.9148
 1XQ  C20  C  CR16  0  -0.385   7.5256  -0.5119   1.6382
 1XQ  C21  C  CR16  0  -0.338   8.6152  -1.2376  -0.3973
 1XQ  C22  C  CR16  0  -0.238   6.2933  -0.6634   1.0217
 1XQ  F1   F  F     0  -0.278   9.8600  -0.6553   1.5014
 1XQ  C23  C  CH2   0  -0.461  -2.6414   2.3529   0.8446
 1XQ  C24  C  CR5   0  -0.137  -3.3128   3.6759   0.6615
 1XQ  C25  C  CR15  0  -0.137  -4.3414   4.2093   1.3765
 1XQ  C26  C  CR15  0  -0.177  -4.6829   5.5256   0.9579
 1XQ  C27  C  CR15  0  -0.444  -3.9106   5.9598  -0.0732
 1XQ  S1   S  S2    0   0.259  -2.7654   4.7744  -0.5481
 1XQ  H1   H  HCH2  0   0.184  -4.6485  -3.5901   2.7136
 1XQ  H2   H  HCH2  0   0.242  -3.1288  -4.4776   2.8653
 1XQ  H3   H  HCH2  0   0.242  -2.8999  -1.9272   2.5159
 1XQ  H4   H  HCH2  0   0.224  -1.9648  -2.9093   1.4078
 1XQ  H5   H  HCH2  0   0.263  -5.0281  -4.7526  -0.6825
 1XQ  H6   H  HCH2  0   0.251  -6.0057  -4.1660   0.6576
 1XQ  H7   H  HNR6  0   0.398  -5.3601  -0.2876  -2.2104
 1XQ  H8   H  HCH2  0   0.296  -3.4884   1.3270  -2.1973
 1XQ  H9   H  HCH2  0   0.221  -4.4438   1.8871  -0.8451
 1XQ  H10  H  HCH2  0   0.246   0.1382   2.4247   0.1995
 1XQ  H11  H  HCH2  0   0.248  -0.2851   0.9778   1.0985
 1XQ  H13  H  HCH2  0   0.102   1.1610  -0.9545   0.8305
 1XQ  H14  H  HCH2  0   0.258   0.2479  -1.1303  -0.6648
 1XQ  H15  H  HCH2  0   0.240   2.3390  -2.4160  -0.7629
 1XQ  H16  H  HCH2  0   0.227   2.3079  -1.1584  -1.9954
 1XQ  H17  H  HCH1  0   0.172   3.6758  -0.9807   0.7223
 1XQ  H18  H  HCH2  0   0.225   4.4776   1.2562  -0.0213
 1XQ  H19  H  HCH2  0   0.273   3.6350   1.0473  -1.5548
 1XQ  H20  H  HCH2  0   0.247   2.3007   2.4263  -0.0318
 1XQ  H21  H  HCH2  0   0.164   2.3950   1.1972   1.2306
 1XQ  H22  H  HCR6  0   0.264   7.3259  -1.7300  -2.0195
 1XQ  H23  H  HCR6  0   0.236   7.5963  -0.1755   2.6638
 1XQ  H24  H  HCR6  0   0.257   9.5262  -1.4547  -0.9386
 1XQ  H25  H  HCR6  0   0.233   5.4048  -0.4416   1.5970
 1XQ  H26  H  HCH2  0   0.278  -3.2473   1.7272   1.5064
 1XQ  H27  H  HCH2  0   0.228  -1.6867   2.4955   1.3465
 1XQ  H28  H  HCR5  0   0.224  -4.8354   3.6810   2.1798
 1XQ  H29  H  HCR5  0   0.217  -5.4673   6.1173   1.4059
 1XQ  H30  H  HCR5  0   0.260  -3.9577   6.9066  -0.5861

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
 1XQ  C25  C26  aromatic  1.423  0.020  1.423
 1XQ  C25  C24  aromatic  1.361  0.020  1.361
 1XQ  C2   C1   single    1.519  0.020  1.519
 1XQ  C2   C5   single    1.495  0.020  1.495
 1XQ  C1   O1   single    1.412  0.020  1.412
 1XQ  C23  C24  single    1.495  0.020  1.495
 1XQ  C23  N3   single    1.450  0.020  1.450
 1XQ  C26  C27  aromatic  1.359  0.020  1.359
 1XQ  C24  S1   aromatic  1.723  0.020  1.723
 1XQ  C10  C9   single    1.522  0.020  1.522
 1XQ  C10  N4   single    1.437  0.020  1.437
 1XQ  N1   C5   single    1.362  0.020  1.362
 1XQ  N1   C6   double    1.288  0.020  1.288
 1XQ  C11  N4   single    1.457  0.020  1.457
 1XQ  C11  C12  single    1.519  0.020  1.519
 1XQ  C5   C4   double    1.361  0.020  1.361
 1XQ  O1   C3   single    1.405  0.020  1.405
 1XQ  N3   C9   single    1.363  0.020  1.363
 1XQ  N3   C8   single    1.437  0.020  1.437
 1XQ  C27  S1   aromatic  1.715  0.020  1.715
 1XQ  C9   O3   double    1.216  0.020  1.216
 1XQ  N4   C15  single    1.453  0.020  1.453
 1XQ  C6   C8   single    1.508  0.020  1.508
 1XQ  C6   N2   single    1.349  0.020  1.349
 1XQ  C12  C13  single    1.523  0.020  1.523
 1XQ  C4   C3   single    1.501  0.020  1.501
 1XQ  C4   C7   single    1.437  0.020  1.437
 1XQ  C15  C14  single    1.521  0.020  1.521
 1XQ  C13  C14  single    1.539  0.020  1.539
 1XQ  C13  C16  single    1.507  0.020  1.507
 1XQ  N2   C7   single    1.387  0.020  1.387
 1XQ  C7   O2   double    1.223  0.020  1.223
 1XQ  C16  O4   double    1.214  0.020  1.214
 1XQ  C16  C17  single    1.494  0.020  1.494
 1XQ  C22  C17  aromatic  1.395  0.020  1.395
 1XQ  C22  C20  aromatic  1.386  0.020  1.386
 1XQ  C17  C18  aromatic  1.397  0.020  1.397
 1XQ  C20  C19  aromatic  1.381  0.020  1.381
 1XQ  C18  C21  aromatic  1.383  0.020  1.383
 1XQ  C19  C21  aromatic  1.383  0.020  1.383
 1XQ  C19  F1   single    1.338  0.020  1.338
 1XQ  C1   H1   single    0.970  0.020  1.090
 1XQ  C1   H2   single    0.970  0.020  1.090
 1XQ  C2   H3   single    0.970  0.020  1.090
 1XQ  C2   H4   single    0.970  0.020  1.090
 1XQ  C3   H5   single    0.970  0.020  1.090
 1XQ  C3   H6   single    0.970  0.020  1.090
 1XQ  N2   H7   single    0.860  0.020  1.020
 1XQ  C8   H8   single    0.970  0.020  1.090
 1XQ  C8   H9   single    0.970  0.020  1.090
 1XQ  C10  H10  single    0.970  0.020  1.090
 1XQ  C10  H11  single    0.970  0.020  1.090
 1XQ  C11  H13  single    0.970  0.020  1.090
 1XQ  C11  H14  single    0.970  0.020  1.090
 1XQ  C12  H15  single    0.970  0.020  1.090
 1XQ  C12  H16  single    0.970  0.020  1.090
 1XQ  C13  H17  single    0.970  0.020  1.090
 1XQ  C14  H18  single    0.970  0.020  1.090
 1XQ  C14  H19  single    0.970  0.020  1.090
 1XQ  C15  H20  single    0.970  0.020  1.090
 1XQ  C15  H21  single    0.970  0.020  1.090
 1XQ  C18  H22  single    0.930  0.020  1.080
 1XQ  C20  H23  single    0.930  0.020  1.080
 1XQ  C21  H24  single    0.930  0.020  1.080
 1XQ  C22  H25  single    0.930  0.020  1.080
 1XQ  C23  H26  single    0.970  0.020  1.090
 1XQ  C23  H27  single    0.970  0.020  1.090
 1XQ  C25  H28  single    0.930  0.020  1.080
 1XQ  C26  H29  single    0.930  0.020  1.080
 1XQ  C27  H30  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
 1XQ  C3   O1   C1   112.45  3.000
 1XQ  H2   C1   H1   107.65  3.000
 1XQ  H2   C1   C2   110.91  3.000
 1XQ  H1   C1   C2   109.83  3.000
 1XQ  H2   C1   O1   107.27  3.000
 1XQ  H1   C1   O1   110.63  3.000
 1XQ  C2   C1   O1   110.48  3.000
 1XQ  H4   C2   H3   106.45  3.000
 1XQ  H4   C2   C5   109.01  3.000
 1XQ  H3   C2   C5   109.23  3.000
 1XQ  H4   C2   C1   111.03  3.000
 1XQ  H3   C2   C1   110.63  3.000
 1XQ  C5   C2   C1   110.40  3.000
 1XQ  H6   C3   H5   106.70  3.000
 1XQ  H6   C3   C4   109.48  3.000
 1XQ  H5   C3   C4   110.18  3.000
 1XQ  H6   C3   O1   111.03  3.000
 1XQ  H5   C3   O1   106.99  3.000
 1XQ  C4   C3   O1   112.28  3.000
 1XQ  C7   C4   C5   119.45  3.000
 1XQ  C7   C4   C3   118.63  3.000
 1XQ  C5   C4   C3   121.91  3.000
 1XQ  N1   C5   C4   123.32  3.000
 1XQ  C4   C5   C2   120.20  3.000
 1XQ  N1   C5   C2   116.48  3.000
 1XQ  C6   N1   C5   117.58  3.000
 1XQ  C8   C6   N2   117.05  3.000
 1XQ  N2   C6   N1   122.87  3.000
 1XQ  C8   C6   N1   120.07  3.000
 1XQ  H7   N2   C7   116.98  3.000
 1XQ  H7   N2   C6   119.35  3.000
 1XQ  C7   N2   C6   123.68  3.000
 1XQ  O2   C7   N2   121.03  3.000
 1XQ  O2   C7   C4   125.89  3.000
 1XQ  N2   C7   C4   113.08  3.000
 1XQ  H9   C8   H8   106.27  3.000
 1XQ  H9   C8   N3   109.13  3.000
 1XQ  H8   C8   N3   111.43  3.000
 1XQ  H9   C8   C6   108.80  3.000
 1XQ  H8   C8   C6   110.16  3.000
 1XQ  N3   C8   C6   110.90  3.000
 1XQ  C23  N3   C9   124.54  3.000
 1XQ  C9   N3   C8   116.86  3.000
 1XQ  C23  N3   C8   116.16  3.000
 1XQ  C10  C9   O3   122.08  3.000
 1XQ  O3   C9   N3   120.51  3.000
 1XQ  C10  C9   N3   117.41  3.000
 1XQ  H11  C10  H10  106.02  3.000
 1XQ  H11  C10  N4   112.12  3.000
 1XQ  H10  C10  N4   108.76  3.000
 1XQ  H11  C10  C9   109.10  3.000
 1XQ  H10  C10  C9   108.31  3.000
 1XQ  N4   C10  C9   112.28  3.000
 1XQ  C15  N4   C11  111.12  3.000
 1XQ  C15  N4   C10  110.97  3.000
 1XQ  C11  N4   C10  112.14  3.000
 1XQ  H14  C11  H13  106.83  3.000
 1XQ  H14  C11  C12  109.27  3.000
 1XQ  H13  C11  C12  109.72  3.000
 1XQ  H14  C11  N4   109.49  3.000
 1XQ  H13  C11  N4   110.52  3.000
 1XQ  C12  C11  N4   110.92  3.000
 1XQ  H16  C12  H15  107.53  3.000
 1XQ  H16  C12  C13  110.56  3.000
 1XQ  H15  C12  C13  110.49  3.000
 1XQ  H16  C12  C11  109.21  3.000
 1XQ  H15  C12  C11  109.24  3.000
 1XQ  C13  C12  C11  109.77  3.000
 1XQ  H17  C13  C16  108.55  3.000
 1XQ  H17  C13  C14  108.11  3.000
 1XQ  C16  C13  C14  109.73  3.000
 1XQ  H17  C13  C12  107.95  3.000
 1XQ  C16  C13  C12  113.04  3.000
 1XQ  C14  C13  C12  109.33  3.000
 1XQ  H19  C14  H18  107.43  3.000
 1XQ  H19  C14  C15  109.58  3.000
 1XQ  H18  C14  C15  108.72  3.000
 1XQ  H19  C14  C13  109.42  3.000
 1XQ  H18  C14  C13  111.51  3.000
 1XQ  C15  C14  C13  110.13  3.000
 1XQ  H21  C15  H20  106.75  3.000
 1XQ  H21  C15  C14  108.92  3.000
 1XQ  H20  C15  C14  109.41  3.000
 1XQ  H21  C15  N4   111.71  3.000
 1XQ  H20  C15  N4   108.58  3.000
 1XQ  C14  C15  N4   111.34  3.000
 1XQ  C17  C16  O4   119.56  3.000
 1XQ  C17  C16  C13  118.56  3.000
 1XQ  O4   C16  C13  121.88  3.000
 1XQ  C22  C17  C18  118.59  3.000
 1XQ  C18  C17  C16  118.80  3.000
 1XQ  C22  C17  C16  122.60  3.000
 1XQ  H22  C18  C21  119.06  3.000
 1XQ  H22  C18  C17  119.77  3.000
 1XQ  C21  C18  C17  121.17  3.000
 1XQ  F1   C19  C21  118.88  3.000
 1XQ  F1   C19  C20  118.95  3.000
 1XQ  C21  C19  C20  122.18  3.000
 1XQ  H23  C20  C22  120.92  3.000
 1XQ  H23  C20  C19  120.53  3.000
 1XQ  C22  C20  C19  118.56  3.000
 1XQ  H24  C21  C19  120.46  3.000
 1XQ  H24  C21  C18  121.07  3.000
 1XQ  C19  C21  C18  118.47  3.000
 1XQ  H25  C22  C20  118.13  3.000
 1XQ  H25  C22  C17  120.85  3.000
 1XQ  C20  C22  C17  121.03  3.000
 1XQ  H27  C23  H26  106.37  3.000
 1XQ  H27  C23  C24  109.55  3.000
 1XQ  H26  C23  C24  109.36  3.000
 1XQ  H27  C23  N3   109.46  3.000
 1XQ  H26  C23  N3   110.50  3.000
 1XQ  C24  C23  N3   111.46  3.000
 1XQ  S1   C24  C25  111.03  3.000
 1XQ  S1   C24  C23  120.49  3.000
 1XQ  C25  C24  C23  128.44  3.000
 1XQ  H28  C25  C26  124.13  3.000
 1XQ  H28  C25  C24  122.96  3.000
 1XQ  C26  C25  C24  112.91  3.000
 1XQ  H29  C26  C27  123.52  3.000
 1XQ  H29  C26  C25  124.00  3.000
 1XQ  C27  C26  C25  112.48  3.000
 1XQ  H30  C27  S1   120.30  3.000
 1XQ  H30  C27  C26  128.07  3.000
 1XQ  S1   C27  C26  111.63  3.000
 1XQ  C27  S1   C24   91.95  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
 1XQ  CONST_01  C19  C20  C22  C17    0.00   0.0  0
 1XQ  CONST_02  C19  C21  C18  C17    0.00   0.0  0
 1XQ  CONST_03  C20  C22  C17  C18    0.00   0.0  0
 1XQ  CONST_04  C20  C19  C21  C18    0.00   0.0  0
 1XQ  CONST_05  C22  C17  C18  C21    0.00   0.0  0
 1XQ  CONST_06  C22  C20  C19  C21    0.00   0.0  0
 1XQ  CONST_07  C27  C26  C25  C24    0.00   0.0  0
 1XQ  CONST_08  C26  C27  S1   C24    0.00   0.0  0
 1XQ  CONST_09  S1   C27  C26  C25    0.00   0.0  0
 1XQ  CONST_10  C27  S1   C24  C25    0.00   0.0  0
 1XQ  CONST_11  S1   C24  C25  C26    0.00   0.0  0
 1XQ  CONST_12  C6   N2   C7   C4     0.00   0.0  0
 1XQ  CONST_13  N2   C6   N1   C5     0.00   0.0  0
 1XQ  CONST_14  C7   N2   C6   N1     0.00   0.0  0
 1XQ  CONST_15  C20  C22  C17  C16  180.00   0.0  0
 1XQ  CONST_16  C21  C18  C17  C16  180.00   0.0  0
 1XQ  CONST_17  F1   C19  C21  C18  180.00   0.0  0
 1XQ  CONST_18  F1   C19  C20  C22  180.00   0.0  0
 1XQ  CONST_19  C26  C25  C24  C23  180.00   0.0  0
 1XQ  CONST_20  C27  S1   C24  C23  180.00   0.0  0
 1XQ  CONST_21  C8   C6   N1   C5   180.00   0.0  0
 1XQ  CONST_22  O2   C7   N2   C6   180.00   0.0  0
 1XQ  CONST_23  C8   C6   N2   C7   180.00   0.0  0
 1XQ  CONST_24  H23  C20  C22  C17  180.00   0.0  0
 1XQ  CONST_25  H24  C21  C18  C17  180.00   0.0  0
 1XQ  CONST_26  H25  C22  C17  C18  180.00   0.0  0
 1XQ  CONST_27  H22  C18  C21  C19  180.00   0.0  0
 1XQ  CONST_28  H29  C26  C25  C24  180.00   0.0  0
 1XQ  CONST_29  H30  C27  S1   C24  180.00   0.0  0
 1XQ  CONST_30  H28  C25  C26  C27  180.00   0.0  0
 1XQ  CONST_31  H7   N2   C7   C4   180.00   0.0  0
 1XQ  CONST_32  C10  C9   N3   C8   180.00   0.0  0
 1XQ  CONST_33  O3   C9   N3   C8     0.00   0.0  0
 1XQ  CONST_34  C23  N3   C9   O3   180.00   0.0  0
 1XQ  CONST_35  C23  N3   C9   C10    0.00   0.0  0
 1XQ  Var_01    C5   C2   C1   O1    48.60  30.0  1
 1XQ  Var_02    C5   C4   C3   O1   -13.43  30.0  1
 1XQ  Var_03    N1   C5   C2   C1   164.02  30.0  1
 1XQ  Var_04    C4   C3   O1   C1    47.98  30.0  1
 1XQ  Var_05    C13  C12  C11  N4    58.88  30.0  1
 1XQ  Var_06    C13  C14  C15  N4   -56.39  30.0  1
 1XQ  Var_07    C14  C15  N4   C11   59.21  30.0  1
 1XQ  Var_08    C15  N4   C11  C12  -60.38  30.0  1
 1XQ  Var_09    C22  C17  C16  C13   12.11  30.0  2
 1XQ  Var_10    H1   C1   O1   C3    54.32  30.0  1
 1XQ  Var_11    N3   C8   C6   N1    10.51  30.0  3
 1XQ  Var_12    C25  C24  C23  N3   136.09  30.0  2
 1XQ  Var_13    C11  N4   C10  C9   -77.08  30.0  3
 1XQ  Var_14    C23  N3   C8   C6   -91.57  30.0  3
 1XQ  Var_15    C24  C23  N3   C8   -67.96  30.0  1
 1XQ  Var_16    N4   C10  C9   N3   179.89  30.0  1

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
 1XQ  chir_01  C13  C12  C14  C16  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
 1XQ  plan-1  C23  0.020
 1XQ  plan-1  C24  0.020
 1XQ  plan-1  C25  0.020
 1XQ  plan-1  C26  0.020
 1XQ  plan-1  C27  0.020
 1XQ  plan-1  S1   0.020
 1XQ  plan-1  H28  0.020
 1XQ  plan-1  H29  0.020
 1XQ  plan-1  H30  0.020
 1XQ  plan-2  C16  0.020
 1XQ  plan-2  C17  0.020
 1XQ  plan-2  C18  0.020
 1XQ  plan-2  C19  0.020
 1XQ  plan-2  C20  0.020
 1XQ  plan-2  C21  0.020
 1XQ  plan-2  C22  0.020
 1XQ  plan-2  F1   0.020
 1XQ  plan-2  H22  0.020
 1XQ  plan-2  H23  0.020
 1XQ  plan-2  H24  0.020
 1XQ  plan-2  H25  0.020
 1XQ  plan-3  C8   0.020
 1XQ  plan-3  N3   0.020
 1XQ  plan-3  C9   0.020
 1XQ  plan-3  O3   0.020
 1XQ  plan-3  C10  0.020
 1XQ  plan-3  C23  0.020
 1XQ  plan-4  C13  0.020
 1XQ  plan-4  C16  0.020
 1XQ  plan-4  O4   0.020
 1XQ  plan-4  C17  0.020
 1XQ  plan-5  C2   0.020
 1XQ  plan-5  C3   0.020
 1XQ  plan-5  C4   0.020
 1XQ  plan-5  C5   0.020
 1XQ  plan-5  N1   0.020
 1XQ  plan-5  C6   0.020
 1XQ  plan-5  N2   0.020
 1XQ  plan-5  C7   0.020
 1XQ  plan-5  C8   0.020
 1XQ  plan-5  O2   0.020
 1XQ  plan-5  H7   0.020

