# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:45:20 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C@]5(CCCNC5)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
 38M  38M  3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one  ligand  72  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_38M
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
 38M  C     C   CR16  0  -0.261  -0.7900  -4.6142   2.3862
 38M  C1    C   CR16  0  -0.238  -1.7137  -3.5999   2.6620
 38M  C2    C   CR16  0  -0.312  -1.5017  -2.3138   2.2165
 38M  C3    C   CR66  0   0.267  -0.3540  -2.0063   1.4745
 38M  C4    C   CR66  0  -0.096   0.5729  -3.0233   1.2090
 38M  C5    C   CR16  0  -0.276   0.3480  -4.3254   1.6658
 38M  C6    C   CR6   0   0.568   1.7775  -2.7036   0.4590
 38M  O     O   O     0  -0.439   2.6552  -3.4887   0.1641
 38M  N     N   NR6   0  -0.651   1.8732  -1.3660   0.0796
 38M  N7    N   N     0  -0.458  -0.1692  -0.7180   1.0372
 38M  C8    C   CR6   0   0.334   0.8953  -0.4450   0.3824
 38M  S     S   S2    0   0.125   1.2299   1.1768  -0.1849
 38M  C15   C   CH1   0  -0.563  -0.3237   2.0008   0.2440
 38M  C16   C   C     0   0.621  -1.4434   1.5126  -0.6809
 38M  C17   C   CH2   0  -0.434  -0.1122   3.5118   0.0774
 38M  O18   O   O     0  -0.485  -1.1695   1.0188  -1.7640
 38M  N19   N   NT    0  -0.451  -2.7091   1.7250  -0.2726
 38M  C20   C   CH2   0  -0.410   0.9103   4.1092   1.0374
 38M  C21   C   CH2   0  -0.422   0.9369   5.6315   0.9708
 38M  C22   C   CH3   0  -0.663   1.9663   6.2410   1.9116
 38M  C23   C   CH2   0  -0.319  -3.1253   2.2743   1.0077
 38M  C24   C   CH2   0  -0.446  -3.9649   1.2644   1.7755
 38M  C25   C   CH2   0  -0.422  -5.1297   0.7658   0.9272
 38M  C26   C   CT    0  -0.104  -4.6753   0.2394  -0.4391
 38M  C27   C   CH2   0  -0.278  -3.8299   1.3305  -1.1103
 38M  C7    C   CH2   0  -0.264  -5.9080  -0.0438  -1.2998
 38M  C18   C   CH2   0  -0.430  -3.8820  -1.0641  -0.2808
 38M  C19   C   CH2   0  -0.435  -3.6196  -1.7652  -1.6091
 38M  N1    N   NH1   0  -0.597  -5.5351  -0.6253  -2.5760
 38M  C35   C   CH2   0  -0.290  -4.9068  -1.9239  -2.4021
 38M  C9    C   CR6   0   0.218   3.0322  -0.9697  -0.6548
 38M  C10   C   CR16  0  -0.218   3.0278  -1.0516  -2.0380
 38M  C11   C   CR16  0  -0.269   4.1541  -0.6510  -2.7395
 38M  C12   C   CR16  0  -0.198   5.2713  -0.1750  -2.0682
 38M  C13   C   CR6   0  -0.046   5.2497  -0.1061  -0.6836
 38M  C14   C   CR16  0  -0.187   4.1366  -0.5020   0.0398
 38M  CL    CL  CL    0  -0.115   6.6368   0.4886   0.1622
 38M  H     H   HCR6  0   0.267  -0.9684  -5.6201   2.7410
 38M  H1    H   HCR6  0   0.270  -2.6042  -3.8269   3.2335
 38M  H2    H   HCR6  0   0.278  -2.2112  -1.5262   2.4333
 38M  H5    H   HCR6  0   0.268   1.0724  -5.0998   1.4515
 38M  H15   H   HCH1  0   0.313  -0.5307   1.7673   1.2876
 38M  H17   H   HCH2  0   0.255   0.1610   3.7350  -0.9581
 38M  H17A  H   HCH2  0   0.264  -1.0763   3.9997   0.2465
 38M  H20   H   HCH2  0   0.222   0.6758   3.7912   2.0588
 38M  H20A  H   HCH2  0   0.226   1.9099   3.7233   0.8173
 38M  H21   H   HCH2  0   0.217   1.1476   5.9459  -0.0558
 38M  H21A  H   HCH2  0   0.217  -0.0567   6.0214   1.2114
 38M  H22   H   HCH3  0   0.228   1.9619   7.3300   1.8543
 38M  H22A  H   HCH3  0   0.218   1.7675   5.9631   2.9482
 38M  H22B  H   HCH3  0   0.218   2.9743   5.9012   1.6675
 38M  H23   H   HCH2  0   0.262  -2.2722   2.5896   1.6023
 38M  H23A  H   HCH2  0   0.244  -3.7177   3.1753   0.8152
 38M  H24   H   HCH2  0   0.238  -3.3296   0.4305   2.0859
 38M  H24A  H   HCH2  0   0.244  -4.3342   1.7345   2.6892
 38M  H25   H   HCH2  0   0.233  -5.6804  -0.0130   1.4624
 38M  H25A  H   HCH2  0   0.223  -5.8344   1.5914   0.7709
 38M  H27   H   HCH2  0   0.238  -4.4578   2.2144  -1.2775
 38M  H27A  H   HCH2  0   0.267  -3.4627   1.0093  -2.0794
 38M  H7    H   HCH2  0   0.196  -6.5807  -0.7035  -0.7226
 38M  H7A   H   HCH2  0   0.226  -6.4541   0.8871  -1.4807
 38M  H18   H   HCH2  0   0.249  -2.9347  -0.8834   0.2297
 38M  H18A  H   HCH2  0   0.215  -4.4573  -1.7362   0.3678
 38M  H19   H   HCH2  0   0.220  -2.8917  -1.2004  -2.1968
 38M  H19A  H   HCH2  0   0.225  -3.1780  -2.7476  -1.4246
 38M  HN1   H   HNH1  0   0.351  -6.3606  -0.7214  -3.1520
 38M  H35   H   HCH2  0   0.227  -4.6997  -2.3526  -3.3852
 38M  H35A  H   HCH2  0   0.180  -5.5646  -2.6353  -1.8727
 38M  H10   H   HCR6  0   0.279   2.1524  -1.4191  -2.5564
 38M  H11   H   HCR6  0   0.280   4.1655  -0.7065  -3.8193
 38M  H12   H   HCR6  0   0.289   6.1474   0.1399  -2.6183
 38M  H14   H   HCR6  0   0.296   4.1218  -0.4453   1.1200

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
 38M  C5   C     aromatic  1.378  0.020  1.378
 38M  C    C1    aromatic  1.399  0.020  1.399
 38M  C    H     single    0.930  0.020  1.080
 38M  C1   C2    aromatic  1.377  0.020  1.377
 38M  C1   H1    single    0.930  0.020  1.080
 38M  C3   C2    aromatic  1.401  0.020  1.401
 38M  C2   H2    single    0.930  0.020  1.080
 38M  C4   C3    aromatic  1.401  0.020  1.401
 38M  C3   N7    single    1.373  0.020  1.373
 38M  C6   C4    single    1.455  0.020  1.455
 38M  C5   C4    aromatic  1.398  0.020  1.398
 38M  C5   H5    single    0.930  0.020  1.080
 38M  O    C6    double    1.214  0.020  1.214
 38M  C6   N     single    1.394  0.020  1.394
 38M  C9   N     single    1.428  0.020  1.428
 38M  N    C8    single    1.377  0.020  1.377
 38M  C8   N7    double    1.279  0.020  1.279
 38M  C8   S     single    1.750  0.020  1.750
 38M  S    C15   single    1.810  0.020  1.810
 38M  C17  C15   single    1.535  0.020  1.535
 38M  C15  C16   single    1.532  0.020  1.532
 38M  C15  H15   single    0.970  0.020  1.090
 38M  C16  O18   double    1.221  0.020  1.221
 38M  C16  N19   single    1.347  0.020  1.347
 38M  C17  C20   single    1.524  0.020  1.524
 38M  C17  H17   single    0.970  0.020  1.090
 38M  C17  H17A  single    0.970  0.020  1.090
 38M  C23  N19   single    1.454  0.020  1.454
 38M  N19  C27   single    1.454  0.020  1.454
 38M  C21  C20   single    1.524  0.020  1.524
 38M  C20  H20   single    0.970  0.020  1.090
 38M  C20  H20A  single    0.970  0.020  1.090
 38M  C21  C22   single    1.522  0.020  1.522
 38M  C21  H21   single    0.970  0.020  1.090
 38M  C21  H21A  single    0.970  0.020  1.090
 38M  C22  H22   single    0.970  0.020  1.090
 38M  C22  H22A  single    0.970  0.020  1.090
 38M  C22  H22B  single    0.970  0.020  1.090
 38M  C23  C24   single    1.521  0.020  1.521
 38M  C23  H23   single    0.970  0.020  1.090
 38M  C23  H23A  single    0.970  0.020  1.090
 38M  C24  C25   single    1.525  0.020  1.525
 38M  C24  H24   single    0.970  0.020  1.090
 38M  C24  H24A  single    0.970  0.020  1.090
 38M  C25  C26   single    1.533  0.020  1.533
 38M  C25  H25   single    0.970  0.020  1.090
 38M  C25  H25A  single    0.970  0.020  1.090
 38M  C27  C26   single    1.535  0.020  1.535
 38M  C26  C7    single    1.530  0.020  1.530
 38M  C26  C18   single    1.534  0.020  1.534
 38M  C27  H27   single    0.970  0.020  1.090
 38M  C27  H27A  single    0.970  0.020  1.090
 38M  C7   N1    single    1.451  0.020  1.451
 38M  C7   H7    single    0.970  0.020  1.090
 38M  C7   H7A   single    0.970  0.020  1.090
 38M  C18  C19   single    1.525  0.020  1.525
 38M  C18  H18   single    0.970  0.020  1.090
 38M  C18  H18A  single    0.970  0.020  1.090
 38M  C19  C35   single    1.520  0.020  1.520
 38M  C19  H19   single    0.970  0.020  1.090
 38M  C19  H19A  single    0.970  0.020  1.090
 38M  N1   C35   single    1.453  0.020  1.453
 38M  N1   HN1   single    0.890  0.020  1.040
 38M  C35  H35   single    0.970  0.020  1.090
 38M  C35  H35A  single    0.970  0.020  1.090
 38M  C10  C9    aromatic  1.386  0.020  1.386
 38M  C14  C9    aromatic  1.386  0.020  1.386
 38M  C11  C10   aromatic  1.386  0.020  1.386
 38M  C10  H10   single    0.930  0.020  1.080
 38M  C12  C11   aromatic  1.388  0.020  1.388
 38M  C11  H11   single    0.930  0.020  1.080
 38M  C12  C13   aromatic  1.386  0.020  1.386
 38M  C12  H12   single    0.930  0.020  1.080
 38M  C13  CL    single    1.730  0.020  1.730
 38M  C13  C14   aromatic  1.385  0.020  1.385
 38M  C14  H14   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
 38M  H     C    C5    120.19  3.000
 38M  H     C    C1    120.05  3.000
 38M  C5    C    C1    119.76  3.000
 38M  H1    C1   C2    119.55  3.000
 38M  H1    C1   C     119.68  3.000
 38M  C2    C1   C     120.76  3.000
 38M  H2    C2   C3    118.91  3.000
 38M  H2    C2   C1    120.93  3.000
 38M  C3    C2   C1    120.16  3.000
 38M  N7    C3   C4    122.11  3.000
 38M  N7    C3   C2    119.01  3.000
 38M  C4    C3   C2    118.88  3.000
 38M  C6    C4   C5    120.42  3.000
 38M  C5    C4   C3    120.50  3.000
 38M  C6    C4   C3    119.07  3.000
 38M  H5    C5   C4    119.62  3.000
 38M  H5    C5   C     120.44  3.000
 38M  C4    C5   C     119.94  3.000
 38M  N     C6   O     120.33  3.000
 38M  N     C6   C4    114.09  3.000
 38M  O     C6   C4    125.58  3.000
 38M  C9    N    C8    120.25  3.000
 38M  C8    N    C6    122.23  3.000
 38M  C9    N    C6    117.52  3.000
 38M  C8    N7   C3    118.38  3.000
 38M  S     C8   N7    121.51  3.000
 38M  S     C8   N     114.37  3.000
 38M  N7    C8   N     124.11  3.000
 38M  C15   S    C8    100.42  3.000
 38M  H15   C15  C17   109.96  3.000
 38M  H15   C15  C16   111.79  3.000
 38M  C17   C15  C16   110.42  3.000
 38M  H15   C15  S     107.01  3.000
 38M  C16   C15  S     109.82  3.000
 38M  C17   C15  S     107.71  3.000
 38M  N19   C16  O18   122.91  3.000
 38M  N19   C16  C15   116.97  3.000
 38M  O18   C16  C15   120.02  3.000
 38M  H17A  C17  H17   105.99  3.000
 38M  H17A  C17  C20   108.60  3.000
 38M  H17   C17  C20   110.40  3.000
 38M  H17A  C17  C15   107.51  3.000
 38M  H17   C17  C15   109.76  3.000
 38M  C20   C17  C15   114.20  3.000
 38M  C27   N19  C23   112.90  3.000
 38M  C27   N19  C16   120.47  3.000
 38M  C23   N19  C16   126.55  3.000
 38M  H20A  C20  H20   106.31  3.000
 38M  H20A  C20  C21   109.13  3.000
 38M  H20   C20  C21   109.55  3.000
 38M  H20A  C20  C17   110.36  3.000
 38M  H20   C20  C17   109.26  3.000
 38M  C21   C20  C17   112.06  3.000
 38M  H21A  C21  H21   106.20  3.000
 38M  H21A  C21  C22   109.61  3.000
 38M  H21   C21  C22   109.55  3.000
 38M  H21A  C21  C20   109.30  3.000
 38M  H21   C21  C20   109.35  3.000
 38M  C22   C21  C20   112.63  3.000
 38M  H22B  C22  H22A  107.54  3.000
 38M  H22B  C22  H22   107.63  3.000
 38M  H22A  C22  H22   107.66  3.000
 38M  H22B  C22  C21   111.21  3.000
 38M  H22A  C22  C21   111.22  3.000
 38M  H22   C22  C21   111.39  3.000
 38M  H23A  C23  H23   106.38  3.000
 38M  H23A  C23  C24   109.65  3.000
 38M  H23   C23  C24   110.47  3.000
 38M  H23A  C23  N19   108.11  3.000
 38M  H23   C23  N19   111.51  3.000
 38M  C24   C23  N19   110.59  3.000
 38M  H24A  C24  H24   106.70  3.000
 38M  H24A  C24  C25   110.36  3.000
 38M  H24   C24  C25   110.64  3.000
 38M  H24A  C24  C23   108.86  3.000
 38M  H24   C24  C23   109.20  3.000
 38M  C25   C24  C23   110.97  3.000
 38M  H25A  C25  H25   106.40  3.000
 38M  H25A  C25  C26   108.78  3.000
 38M  H25   C25  C26   109.93  3.000
 38M  H25A  C25  C24   108.91  3.000
 38M  H25   C25  C24   110.20  3.000
 38M  C26   C25  C24   112.44  3.000
 38M  C18   C26  C7    108.51  3.000
 38M  C18   C26  C27   111.36  3.000
 38M  C7    C26  C27   109.23  3.000
 38M  C18   C26  C25   110.68  3.000
 38M  C7    C26  C25   109.04  3.000
 38M  C27   C26  C25   107.99  3.000
 38M  H27A  C27  H27   107.23  3.000
 38M  H27A  C27  C26   111.51  3.000
 38M  H27   C27  C26   108.91  3.000
 38M  H27A  C27  N19   109.51  3.000
 38M  H27   C27  N19   108.09  3.000
 38M  C26   C27  N19   111.44  3.000
 38M  H7A   C7   H7    106.88  3.000
 38M  H7A   C7   N1    108.89  3.000
 38M  H7    C7   N1    112.12  3.000
 38M  H7A   C7   C26   109.73  3.000
 38M  H7    C7   C26   107.88  3.000
 38M  N1    C7   C26   111.22  3.000
 38M  H18A  C18  H18   106.27  3.000
 38M  H18A  C18  C19   108.88  3.000
 38M  H18   C18  C19   109.53  3.000
 38M  H18A  C18  C26   108.08  3.000
 38M  H18   C18  C26   110.88  3.000
 38M  C19   C18  C26   112.94  3.000
 38M  H19A  C19  H19   106.63  3.000
 38M  H19A  C19  C35   109.66  3.000
 38M  H19   C19  C35   109.72  3.000
 38M  H19A  C19  C18   109.62  3.000
 38M  H19   C19  C18   110.21  3.000
 38M  C35   C19  C18   110.90  3.000
 38M  HN1   N1   C35   109.65  3.000
 38M  HN1   N1   C7    109.22  3.000
 38M  C35   N1   C7    111.35  3.000
 38M  H35A  C35  H35   106.96  3.000
 38M  H35A  C35  N1    112.06  3.000
 38M  H35   C35  N1    108.97  3.000
 38M  H35A  C35  C19   108.76  3.000
 38M  H35   C35  C19   110.48  3.000
 38M  N1    C35  C19   109.59  3.000
 38M  C14   C9   C10   121.52  3.000
 38M  C14   C9   N     118.86  3.000
 38M  C10   C9   N     119.62  3.000
 38M  H10   C10  C11   120.88  3.000
 38M  H10   C10  C9    120.07  3.000
 38M  C11   C10  C9    119.05  3.000
 38M  H11   C11  C12   119.49  3.000
 38M  H11   C11  C10   119.95  3.000
 38M  C12   C11  C10   120.57  3.000
 38M  H12   C12  C13   120.41  3.000
 38M  H12   C12  C11   120.41  3.000
 38M  C13   C12  C11   119.18  3.000
 38M  CL    C13  C14   119.15  3.000
 38M  C14   C13  C12   121.32  3.000
 38M  CL    C13  C12   119.52  3.000
 38M  H14   C14  C13   121.17  3.000
 38M  H14   C14  C9    120.48  3.000
 38M  C13   C14  C9    118.36  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
 38M  CONST_01  C3   C4   C5   C       0.00   0.0  0
 38M  CONST_02  C3   C2   C1   C       0.00   0.0  0
 38M  CONST_03  C4   C5   C    C1      0.00   0.0  0
 38M  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 38M  CONST_05  C5   C    C1   C2      0.00   0.0  0
 38M  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 38M  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 38M  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 38M  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 38M  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 38M  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 38M  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 38M  CONST_13  C11  C10  C9   N     180.00   0.0  0
 38M  CONST_14  C13  C14  C9   N     180.00   0.0  0
 38M  CONST_15  N    C8   N7   C3      0.00   0.0  0
 38M  CONST_16  C9   N    C6   C4    180.00   0.0  0
 38M  CONST_17  C8   N    C6   C4      0.00   0.0  0
 38M  CONST_18  N7   C8   N    C6      0.00   0.0  0
 38M  CONST_19  C9   N    C8   N7    180.00   0.0  0
 38M  CONST_20  CL   C13  C14  C9    180.00   0.0  0
 38M  CONST_21  CL   C13  C12  C11   180.00   0.0  0
 38M  CONST_22  S    C8   N7   C3    180.00   0.0  0
 38M  CONST_23  S    C8   N    C6    180.00   0.0  0
 38M  CONST_24  C9   N    C6   O       0.00   0.0  0
 38M  CONST_25  C8   N    C6   O     180.00   0.0  0
 38M  CONST_26  C9   N    C8   S       0.00   0.0  0
 38M  CONST_27  H2   C2   C1   C     180.00   0.0  0
 38M  CONST_28  H5   C5   C    C1    180.00   0.0  0
 38M  CONST_29  H    C    C1   C2    180.00   0.0  0
 38M  CONST_30  H1   C1   C2   C3    180.00   0.0  0
 38M  CONST_31  H10  C10  C9   N       0.00   0.0  0
 38M  CONST_32  H14  C14  C9   N       0.00   0.0  0
 38M  CONST_33  H11  C11  C10  C9    180.00   0.0  0
 38M  CONST_34  H12  C12  C11  C10   180.00   0.0  0
 38M  CONST_35  C23  N19  C16  C15     0.00   0.0  0
 38M  CONST_36  C27  N19  C16  C15   180.00   0.0  0
 38M  CONST_37  C23  N19  C16  O18   180.00   0.0  0
 38M  CONST_38  C27  N19  C16  O18     0.00   0.0  0
 38M  Var_01    C10  C9   N    C6     89.00  30.0  2
 38M  Var_02    C25  C24  C23  N19   -53.45  30.0  1
 38M  Var_03    C26  C27  N19  C23   -60.94  30.0  1
 38M  Var_04    C26  C25  C24  C23    52.78  30.0  1
 38M  Var_05    C27  N19  C23  C24    58.42  30.0  1
 38M  Var_06    C35  N1   C7   C26    63.89  30.0  1
 38M  Var_07    C35  C19  C18  C26   -50.94  30.0  1
 38M  Var_08    C19  C35  N1   C7    -62.51  30.0  1
 38M  Var_09    N1   C35  C19  C18    55.33  30.0  1
 38M  Var_10    C21  C20  C17  C15  -171.74  30.0  3
 38M  Var_11    C22  C21  C20  C17  -179.27  30.0  2
 38M  Var_12    H22  C22  C21  C20  -179.49  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
 38M  chir_01  C15  S    C17  C16  negativ
 38M  chir_02  C26  C27  C7   C18  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
 38M  plan-1  N    0.020
 38M  plan-1  C9   0.020
 38M  plan-1  C10  0.020
 38M  plan-1  C11  0.020
 38M  plan-1  C12  0.020
 38M  plan-1  C13  0.020
 38M  plan-1  C14  0.020
 38M  plan-1  CL   0.020
 38M  plan-1  H10  0.020
 38M  plan-1  H11  0.020
 38M  plan-1  H12  0.020
 38M  plan-1  H14  0.020
 38M  plan-2  C    0.020
 38M  plan-2  C1   0.020
 38M  plan-2  C2   0.020
 38M  plan-2  C3   0.020
 38M  plan-2  C4   0.020
 38M  plan-2  C5   0.020
 38M  plan-2  C6   0.020
 38M  plan-2  O    0.020
 38M  plan-2  N    0.020
 38M  plan-2  N7   0.020
 38M  plan-2  C8   0.020
 38M  plan-2  S    0.020
 38M  plan-2  C9   0.020
 38M  plan-2  H    0.020
 38M  plan-2  H1   0.020
 38M  plan-2  H2   0.020
 38M  plan-2  H5   0.020
 38M  plan-3  C15  0.020
 38M  plan-3  C16  0.020
 38M  plan-3  O18  0.020
 38M  plan-3  N19  0.020
 38M  plan-3  C23  0.020
 38M  plan-3  C27  0.020

