# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 07:20:39 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5)n4n3)N6CCCC6
#
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
 D4L  D4L  2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine  ligand  62  33  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D4L
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
 D4L  C21  C  CH3   0  -0.689   8.3386   1.8340   0.0308
 D4L  C7   C  CR6   0   0.116   7.2421   0.8179   0.0219
 D4L  C9   C  CR16  0  -0.273   7.5687  -0.5620  -0.0451
 D4L  C10  C  CR16  0  -0.293   6.6042  -1.5310  -0.0600
 D4L  C5   C  CR66  0   0.196   5.2433  -1.1657  -0.0047
 D4L  N3   N  N     0  -0.428   4.2745  -2.1084  -0.0224
 D4L  C1   C  CR6   0   0.194   3.0205  -1.7432   0.0355
 D4L  C20  C  CH3   0  -0.739   2.0059  -2.8438   0.0209
 D4L  C8   C  CR16  0  -0.398   5.9187   1.1779   0.0841
 D4L  C6   C  CR66  0   0.223   4.9025   0.1993   0.0707
 D4L  N4   N  N     0  -0.423   3.6100   0.5741   0.1273
 D4L  C2   C  CR6   0   0.150   2.6742  -0.3432   0.1114
 D4L  C11  C  CR5   0   0.296   1.3027   0.1642   0.1622
 D4L  C19  C  CR15  0  -0.558   0.9413   1.5190   0.1297
 D4L  C12  C  CR56  0   0.594  -0.4455   1.5221   0.1854
 D4L  N14  N  N     0  -0.519  -1.3514   2.4946   0.1721
 D4L  C16  C  CR6   0   0.573  -2.6244   2.1308   0.2188
 D4L  N24  N  NT    0  -0.518  -3.5437   3.1095   0.1780
 D4L  C26  C  CH2   0  -0.242  -3.1862   4.5095   0.0002
 D4L  C28  C  CH2   0  -0.473  -4.5095   5.1561  -0.3897
 D4L  C27  C  CH2   0  -0.467  -5.5415   4.3103   0.3482
 D4L  C25  C  CH2   0  -0.264  -4.9781   2.8973   0.2338
 D4L  C17  C  CR16  0  -0.543  -3.0426   0.7678   0.2945
 D4L  C15  C  CR6   0   0.727  -2.0939  -0.2233   0.3139
 D4L  N13  N  N     0  -0.443  -0.7914   0.1881   0.2544
 D4L  N18  N  N     0  -0.379   0.2506  -0.6443   0.2393
 D4L  N22  N  NH1   0  -0.689  -2.2899  -1.5467   0.3945
 D4L  C23  C  CH1   0  -0.075  -3.5848  -2.1840   0.3073
 D4L  C33  C  CH2   0  -0.467  -3.4814  -3.6248   0.7936
 D4L  C32  C  CH2   0  -0.161  -4.8210  -4.3311   0.6304
 D4L  O30  O  O2    0  -0.445  -5.2874  -4.2784  -0.6917
 D4L  C29  C  CH2   0  -0.160  -5.4684  -2.9604  -1.1408
 D4L  C31  C  CH2   0  -0.454  -4.1691  -2.1673  -1.1060
 D4L  H1   H  HCH3  0   0.244   9.0058   1.7007  -0.8209
 D4L  H2   H  HCH3  0   0.245   7.9514   2.8498  -0.0004
 D4L  H3   H  HCH3  0   0.268   8.9465   1.7411   0.9310
 D4L  H4   H  HCR6  0   0.258   8.6122  -0.8502  -0.0838
 D4L  H5   H  HCR6  0   0.256   6.8631  -2.5813  -0.1084
 D4L  H6   H  HCH3  0   0.261   1.4290  -2.8625   0.9450
 D4L  H7   H  HCH3  0   0.253   1.2815  -2.7166  -0.7820
 D4L  H8   H  HCH3  0   0.241   2.5134  -3.8000  -0.0934
 D4L  H9   H  HCR6  0   0.247   5.6307   2.2213   0.1432
 D4L  H10  H  HCR5  0   0.240   1.5852   2.3766   0.0600
 D4L  H11  H  HCH2  0   0.223  -2.7883   4.9298   0.9289
 D4L  H12  H  HCH2  0   0.247  -2.4135   4.6203  -0.7595
 D4L  H13  H  HCH2  0   0.247  -4.5512   6.2118  -0.1259
 D4L  H14  H  HCH2  0   0.231  -4.6617   5.0807  -1.4688
 D4L  H15  H  HCH2  0   0.236  -5.5939   4.6065   1.3976
 D4L  H16  H  HCH2  0   0.245  -6.5457   4.3883  -0.0658
 D4L  H17  H  HCH2  0   0.220  -5.3398   2.3993  -0.6739
 D4L  H18  H  HCH2  0   0.230  -5.2636   2.2760   1.0866
 D4L  H19  H  HCR6  0   0.253  -4.0879   0.5062   0.3238
 D4L  H20  H  HNH1  0   0.386  -1.4649  -2.1194   0.3023
 D4L  H21  H  HCH1  0   0.227  -4.2684  -1.6516   0.9804
 D4L  H22  H  HCH2  0   0.221  -2.7204  -4.1545   0.2099
 D4L  H23  H  HCH2  0   0.244  -3.1733  -3.6567   1.8413
 D4L  H24  H  HCH2  0   0.239  -4.7287  -5.3844   0.8967
 D4L  H25  H  HCH2  0   0.188  -5.5546  -3.8850   1.3200
 D4L  H26  H  HCH2  0   0.237  -5.8549  -3.0195  -2.1587
 D4L  H27  H  HCH2  0   0.183  -6.2309  -2.4474  -0.5335
 D4L  H28  H  HCH2  0   0.237  -4.3530  -1.1440  -1.4423
 D4L  H29  H  HCH2  0   0.228  -3.4466  -2.6095  -1.7981

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
 D4L  C27  C28  single    1.525  0.020  1.525
 D4L  C27  C25  single    1.525  0.020  1.525
 D4L  C28  C26  single    1.524  0.020  1.524
 D4L  C25  N24  single    1.451  0.020  1.451
 D4L  C26  N24  single    1.456  0.020  1.456
 D4L  N24  C16  single    1.343  0.020  1.343
 D4L  C32  O30  single    1.403  0.020  1.403
 D4L  C32  C33  single    1.523  0.020  1.523
 D4L  C29  O30  single    1.404  0.020  1.404
 D4L  C29  C31  single    1.523  0.020  1.523
 D4L  C16  C17  aromatic  1.428  0.020  1.428
 D4L  C16  N14  aromatic  1.325  0.020  1.325
 D4L  C17  C15  aromatic  1.372  0.020  1.372
 D4L  C23  C33  single    1.524  0.020  1.524
 D4L  C23  C31  single    1.529  0.020  1.529
 D4L  C23  N22  single    1.446  0.020  1.446
 D4L  N14  C12  aromatic  1.329  0.020  1.329
 D4L  C15  N22  single    1.340  0.020  1.340
 D4L  C15  N13  aromatic  1.367  0.020  1.367
 D4L  C12  N13  aromatic  1.380  0.020  1.380
 D4L  C12  C19  aromatic  1.388  0.020  1.388
 D4L  N13  N18  aromatic  1.334  0.020  1.334
 D4L  N18  C11  aromatic  1.329  0.020  1.329
 D4L  C19  C11  aromatic  1.402  0.020  1.402
 D4L  C11  C2   single    1.463  0.020  1.463
 D4L  C2   N4   aromatic  1.311  0.020  1.311
 D4L  C2   C1   aromatic  1.444  0.020  1.444
 D4L  N4   C6   aromatic  1.347  0.020  1.347
 D4L  C1   C20  single    1.497  0.020  1.497
 D4L  C1   N3   aromatic  1.307  0.020  1.307
 D4L  C6   C8   aromatic  1.411  0.020  1.411
 D4L  C6   C5   aromatic  1.409  0.020  1.409
 D4L  C8   C7   aromatic  1.373  0.020  1.373
 D4L  N3   C5   aromatic  1.352  0.020  1.352
 D4L  C5   C10  aromatic  1.410  0.020  1.410
 D4L  C7   C21  single    1.495  0.020  1.495
 D4L  C7   C9   aromatic  1.420  0.020  1.420
 D4L  C10  C9   aromatic  1.367  0.020  1.367
 D4L  C21  H1   single    0.970  0.020  1.090
 D4L  C21  H2   single    0.970  0.020  1.090
 D4L  C21  H3   single    0.970  0.020  1.090
 D4L  C9   H4   single    0.930  0.020  1.080
 D4L  C10  H5   single    0.930  0.020  1.080
 D4L  C20  H6   single    0.970  0.020  1.090
 D4L  C20  H7   single    0.970  0.020  1.090
 D4L  C20  H8   single    0.970  0.020  1.090
 D4L  C8   H9   single    0.930  0.020  1.080
 D4L  C19  H10  single    0.930  0.020  1.080
 D4L  C26  H11  single    0.970  0.020  1.090
 D4L  C26  H12  single    0.970  0.020  1.090
 D4L  C28  H13  single    0.970  0.020  1.090
 D4L  C28  H14  single    0.970  0.020  1.090
 D4L  C27  H15  single    0.970  0.020  1.090
 D4L  C27  H16  single    0.970  0.020  1.090
 D4L  C25  H17  single    0.970  0.020  1.090
 D4L  C25  H18  single    0.970  0.020  1.090
 D4L  C17  H19  single    0.930  0.020  1.080
 D4L  N22  H20  single    0.860  0.020  1.020
 D4L  C23  H21  single    0.970  0.020  1.090
 D4L  C33  H22  single    0.970  0.020  1.090
 D4L  C33  H23  single    0.970  0.020  1.090
 D4L  C32  H24  single    0.970  0.020  1.090
 D4L  C32  H25  single    0.970  0.020  1.090
 D4L  C29  H26  single    0.970  0.020  1.090
 D4L  C29  H27  single    0.970  0.020  1.090
 D4L  C31  H28  single    0.970  0.020  1.090
 D4L  C31  H29  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
 D4L  H3   C21  H2   107.57  3.000
 D4L  H3   C21  H1   107.06  3.000
 D4L  H2   C21  H1   108.04  3.000
 D4L  H3   C21  C7   110.85  3.000
 D4L  H2   C21  C7   111.93  3.000
 D4L  H1   C21  C7   111.17  3.000
 D4L  C8   C7   C9   118.61  3.000
 D4L  C9   C7   C21  119.49  3.000
 D4L  C8   C7   C21  121.91  3.000
 D4L  H4   C9   C10  119.38  3.000
 D4L  H4   C9   C7   118.81  3.000
 D4L  C10  C9   C7   121.81  3.000
 D4L  H5   C10  C5   118.93  3.000
 D4L  H5   C10  C9   121.28  3.000
 D4L  C5   C10  C9   119.79  3.000
 D4L  C6   C5   N3   120.19  3.000
 D4L  N3   C5   C10  120.69  3.000
 D4L  C6   C5   C10  119.11  3.000
 D4L  C1   N3   C5   119.47  3.000
 D4L  C2   C1   C20  123.41  3.000
 D4L  C20  C1   N3   116.38  3.000
 D4L  C2   C1   N3   120.21  3.000
 D4L  H8   C20  H7   109.60  3.000
 D4L  H8   C20  H6   108.71  3.000
 D4L  H7   C20  H6   105.97  3.000
 D4L  H8   C20  C1   109.32  3.000
 D4L  H7   C20  C1   111.85  3.000
 D4L  H6   C20  C1   111.30  3.000
 D4L  H9   C8   C6   118.48  3.000
 D4L  H9   C8   C7   120.72  3.000
 D4L  C6   C8   C7   120.80  3.000
 D4L  N4   C6   C8   119.85  3.000
 D4L  C8   C6   C5   119.89  3.000
 D4L  N4   C6   C5   120.26  3.000
 D4L  C2   N4   C6   119.33  3.000
 D4L  C11  C2   N4   115.22  3.000
 D4L  N4   C2   C1   120.53  3.000
 D4L  C11  C2   C1   124.25  3.000
 D4L  N18  C11  C19  112.64  3.000
 D4L  C19  C11  C2   125.14  3.000
 D4L  N18  C11  C2   122.21  3.000
 D4L  H10  C19  C12  126.83  3.000
 D4L  H10  C19  C11  128.17  3.000
 D4L  C12  C19  C11  104.99  3.000
 D4L  N13  C12  N14  122.48  3.000
 D4L  N13  C12  C19  104.49  3.000
 D4L  N14  C12  C19  133.02  3.000
 D4L  C16  N14  C12  116.98  3.000
 D4L  C17  C16  N24  119.78  3.000
 D4L  C17  C16  N14  123.06  3.000
 D4L  N24  C16  N14  117.16  3.000
 D4L  C25  N24  C26  112.83  3.000
 D4L  C26  N24  C16  122.43  3.000
 D4L  C25  N24  C16  124.66  3.000
 D4L  H12  C26  H11  107.16  3.000
 D4L  H12  C26  C28  113.23  3.000
 D4L  H11  C26  C28  111.71  3.000
 D4L  H12  C26  N24  110.93  3.000
 D4L  H11  C26  N24  110.79  3.000
 D4L  C28  C26  N24  103.07  3.000
 D4L  H14  C28  H13  107.51  3.000
 D4L  H14  C28  C27  110.22  3.000
 D4L  H13  C28  C27  113.24  3.000
 D4L  H14  C28  C26  110.15  3.000
 D4L  H13  C28  C26  112.50  3.000
 D4L  C27  C28  C26  103.21  3.000
 D4L  H16  C27  H15  107.56  3.000
 D4L  H16  C27  C25  112.23  3.000
 D4L  H15  C27  C25  109.95  3.000
 D4L  H16  C27  C28  113.60  3.000
 D4L  H15  C27  C28  110.32  3.000
 D4L  C25  C27  C28  103.15  3.000
 D4L  H18  C25  H17  107.55  3.000
 D4L  H18  C25  C27  111.81  3.000
 D4L  H17  C25  C27  111.16  3.000
 D4L  H18  C25  N24  111.79  3.000
 D4L  H17  C25  N24  111.14  3.000
 D4L  C27  C25  N24  103.44  3.000
 D4L  H19  C17  C15  119.66  3.000
 D4L  H19  C17  C16  121.14  3.000
 D4L  C15  C17  C16  119.20  3.000
 D4L  N22  C15  N13  116.04  3.000
 D4L  N13  C15  C17  116.15  3.000
 D4L  N22  C15  C17  127.81  3.000
 D4L  N18  N13  C15  123.85  3.000
 D4L  N18  N13  C12  114.01  3.000
 D4L  C15  N13  C12  122.13  3.000
 D4L  N13  N18  C11  103.86  3.000
 D4L  H20  N22  C23  118.48  3.000
 D4L  H20  N22  C15  115.82  3.000
 D4L  C23  N22  C15  124.23  3.000
 D4L  H21  C23  C31  108.88  3.000
 D4L  H21  C23  C33  107.78  3.000
 D4L  C31  C23  C33  109.33  3.000
 D4L  H21  C23  N22  107.89  3.000
 D4L  C31  C23  N22  113.14  3.000
 D4L  C33  C23  N22  109.67  3.000
 D4L  H23  C33  H22  107.51  3.000
 D4L  H23  C33  C32  109.70  3.000
 D4L  H22  C33  C32  109.24  3.000
 D4L  H23  C33  C23  110.66  3.000
 D4L  H22  C33  C23  109.52  3.000
 D4L  C32  C33  C23  110.15  3.000
 D4L  H25  C32  H24  107.15  3.000
 D4L  H25  C32  O30  110.70  3.000
 D4L  H24  C32  O30  107.13  3.000
 D4L  H25  C32  C33  109.32  3.000
 D4L  H24  C32  C33  110.33  3.000
 D4L  O30  C32  C33  112.08  3.000
 D4L  C29  O30  C32  112.30  3.000
 D4L  H27  C29  H26  107.13  3.000
 D4L  H27  C29  C31  109.60  3.000
 D4L  H26  C29  C31  110.61  3.000
 D4L  H27  C29  O30  110.50  3.000
 D4L  H26  C29  O30  107.06  3.000
 D4L  C31  C29  O30  111.81  3.000
 D4L  H29  C31  H28  107.16  3.000
 D4L  H29  C31  C29  109.79  3.000
 D4L  H28  C31  C29  109.70  3.000
 D4L  H29  C31  C23  109.14  3.000
 D4L  H28  C31  C23  111.03  3.000
 D4L  C29  C31  C23  109.96  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
 D4L  CONST_01  N4   C6   C8   C7    180.00   0.0  0
 D4L  CONST_02  C5   C6   C8   C7      0.00   0.0  0
 D4L  CONST_03  C5   C10  C9   C7      0.00   0.0  0
 D4L  CONST_04  C6   C8   C7   C9      0.00   0.0  0
 D4L  CONST_05  C6   C5   C10  C9      0.00   0.0  0
 D4L  CONST_06  N3   C5   C10  C9    180.00   0.0  0
 D4L  CONST_07  N4   C6   C5   C10   180.00   0.0  0
 D4L  CONST_08  C8   C6   C5   C10     0.00   0.0  0
 D4L  CONST_09  C1   N3   C5   C10   180.00   0.0  0
 D4L  CONST_10  C8   C7   C9   C10     0.00   0.0  0
 D4L  CONST_11  C2   N4   C6   C5      0.00   0.0  0
 D4L  CONST_12  C2   C1   N3   C5      0.00   0.0  0
 D4L  CONST_13  C11  C2   C1   N3    180.00   0.0  0
 D4L  CONST_14  N4   C2   C1   N3      0.00   0.0  0
 D4L  CONST_15  N4   C6   C5   N3      0.00   0.0  0
 D4L  CONST_16  C8   C6   C5   N3    180.00   0.0  0
 D4L  CONST_17  N18  C11  C2   C1      0.00   0.0  0
 D4L  CONST_18  C19  C11  C2   C1    180.00   0.0  0
 D4L  CONST_19  C6   N4   C2   C1      0.00   0.0  0
 D4L  CONST_20  C6   C5   N3   C1      0.00   0.0  0
 D4L  CONST_21  C2   N4   C6   C8    180.00   0.0  0
 D4L  CONST_22  C11  C2   N4   C6    180.00   0.0  0
 D4L  CONST_23  N18  C11  C2   N4    180.00   0.0  0
 D4L  CONST_24  C19  C11  C2   N4      0.00   0.0  0
 D4L  CONST_25  N13  N18  C11  C2    180.00   0.0  0
 D4L  CONST_26  C12  C19  C11  C2    180.00   0.0  0
 D4L  CONST_27  C15  N13  N18  C11   180.00   0.0  0
 D4L  CONST_28  C12  N13  N18  C11     0.00   0.0  0
 D4L  CONST_29  N14  C12  C19  C11   180.00   0.0  0
 D4L  CONST_30  N13  C12  C19  C11     0.00   0.0  0
 D4L  CONST_31  C16  N14  C12  C19   180.00   0.0  0
 D4L  CONST_32  C15  N13  C12  C19   180.00   0.0  0
 D4L  CONST_33  N18  N13  C12  C19     0.00   0.0  0
 D4L  CONST_34  N13  N18  C11  C19     0.00   0.0  0
 D4L  CONST_35  C17  C16  N14  C12     0.00   0.0  0
 D4L  CONST_36  C17  C15  N13  C12     0.00   0.0  0
 D4L  CONST_37  N18  C11  C19  C12     0.00   0.0  0
 D4L  CONST_38  C15  C17  C16  N14     0.00   0.0  0
 D4L  CONST_39  C15  N13  C12  N14     0.00   0.0  0
 D4L  CONST_40  N18  N13  C12  N14   180.00   0.0  0
 D4L  CONST_41  N13  C15  C17  C16     0.00   0.0  0
 D4L  CONST_42  N13  C12  N14  C16     0.00   0.0  0
 D4L  CONST_43  N18  N13  C15  C17   180.00   0.0  0
 D4L  CONST_44  N24  C16  N14  C12   180.00   0.0  0
 D4L  CONST_45  C15  C17  C16  N24   180.00   0.0  0
 D4L  CONST_46  C6   C8   C7   C21   180.00   0.0  0
 D4L  CONST_47  C10  C9   C7   C21   180.00   0.0  0
 D4L  CONST_48  C20  C1   N3   C5    180.00   0.0  0
 D4L  CONST_49  C11  C2   C1   C20     0.00   0.0  0
 D4L  CONST_50  N4   C2   C1   C20   180.00   0.0  0
 D4L  CONST_51  N22  C15  N13  C12   180.00   0.0  0
 D4L  CONST_52  N22  C15  C17  C16   180.00   0.0  0
 D4L  CONST_53  N22  C15  N13  N18     0.00   0.0  0
 D4L  CONST_54  C23  N22  C15  C17     0.00   0.0  0
 D4L  CONST_55  C23  N22  C15  N13   180.00   0.0  0
 D4L  CONST_56  H5   C10  C9   C7    180.00   0.0  0
 D4L  CONST_57  H9   C8   C7   C9    180.00   0.0  0
 D4L  CONST_58  H4   C9   C10  C5    180.00   0.0  0
 D4L  CONST_59  H10  C19  C11  C2      0.00   0.0  0
 D4L  CONST_60  H19  C17  C16  N14   180.00   0.0  0
 D4L  CONST_61  H20  N22  C15  C17   180.00   0.0  0
 D4L  Var_01    C25  N24  C16  N14  -179.28  30.0  1
 D4L  Var_02    C27  C25  N24  C16   172.46  30.0  1
 D4L  Var_03    C28  C26  N24  C16   163.94  30.0  1
 D4L  Var_04    C28  C27  C25  N24    29.83  30.0  1
 D4L  Var_05    C27  C28  C26  N24    31.28  30.0  1
 D4L  Var_06    C25  C27  C28  C26   -38.04  30.0  1
 D4L  Var_07    O30  C32  C33  C23    55.86  30.0  1
 D4L  Var_08    O30  C29  C31  C23   -56.48  30.0  1
 D4L  Var_09    C31  C29  O30  C32    60.22  30.0  1
 D4L  Var_10    H1   C21  C7   C9     54.25  30.0  2
 D4L  Var_11    H6   C20  C1   N3    117.02  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
 D4L  chir_01  C23  C33  C31  N22  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
 D4L  plan-1  C15  0.020
 D4L  plan-1  N22  0.020
 D4L  plan-1  C23  0.020
 D4L  plan-1  H20  0.020
 D4L  plan-2  C2   0.020
 D4L  plan-2  C11  0.020
 D4L  plan-2  C19  0.020
 D4L  plan-2  C12  0.020
 D4L  plan-2  N14  0.020
 D4L  plan-2  C16  0.020
 D4L  plan-2  N24  0.020
 D4L  plan-2  C17  0.020
 D4L  plan-2  C15  0.020
 D4L  plan-2  N13  0.020
 D4L  plan-2  N18  0.020
 D4L  plan-2  N22  0.020
 D4L  plan-2  H10  0.020
 D4L  plan-2  H19  0.020
 D4L  plan-3  C21  0.020
 D4L  plan-3  C7   0.020
 D4L  plan-3  C9   0.020
 D4L  plan-3  C10  0.020
 D4L  plan-3  C5   0.020
 D4L  plan-3  N3   0.020
 D4L  plan-3  C1   0.020
 D4L  plan-3  C20  0.020
 D4L  plan-3  C8   0.020
 D4L  plan-3  C6   0.020
 D4L  plan-3  N4   0.020
 D4L  plan-3  C2   0.020
 D4L  plan-3  C11  0.020
 D4L  plan-3  H4   0.020
 D4L  plan-3  H5   0.020
 D4L  plan-3  H9   0.020

