# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:04:22 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6
#
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
 19B  19B  4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide  ligand  69  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_19B
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
 19B  O25   O  O     0  -0.462    2.4486   0.0412  -0.5925
 19B  C22   C  C     0   0.524    2.4802   1.1890  -0.1805
 19B  N24   N  NH1   0  -0.764    3.5706   1.7671   0.3807
 19B  C26   C  CR6   0   0.405    4.8551   1.2493   0.5844
 19B  C27   C  CR16  0  -0.432    5.2553  -0.0169   0.1751
 19B  C29   C  CR6   0   0.407    6.5615  -0.4721   0.4180
 19B  C32   C  CR16  0  -0.380    7.4530   0.3749   1.0852
 19B  C30   C  CR16  0  -0.227    7.0358   1.6329   1.4983
 19B  C28   C  CR16  0  -0.390    5.7550   2.0847   1.2543
 19B  N31   N  NT    0  -0.527    6.9193  -1.7598   0.0252
 19B  C33   C  CH2   0  -0.328    8.2430  -2.2372   0.3750
 19B  C35   C  CH2   0  -0.184    8.3196  -3.7421   0.1937
 19B  O37   O  O2    0  -0.482    7.9661  -4.1379  -1.1103
 19B  C36   C  CH2   0  -0.187    6.6577  -3.7132  -1.4143
 19B  C34   C  CH2   0  -0.322    6.5152  -2.2086  -1.3009
 19B  C19   C  CR6   0  -0.034    1.2720   2.0650  -0.2423
 19B  C23   C  CR16  0  -0.291    1.3357   3.4516  -0.3472
 19B  C20   C  CR16  0  -0.277    0.1695   4.1949  -0.4043
 19B  C18   C  CR6   0   0.073   -1.0876   3.5968  -0.3625
 19B  C21   C  CH3   0  -0.747   -2.3124   4.4632  -0.3906
 19B  C15   C  CR6   0   0.067   -1.1524   2.1977  -0.2758
 19B  C17   C  CR16  0  -0.306    0.0227   1.4553  -0.2212
 19B  C12   C  CR6   0   0.026   -2.4448   1.4745  -0.2194
 19B  C9    C  CR16  0  -0.296   -2.7003   0.6183   0.8734
 19B  C4    C  CR16  0  -0.315   -3.8748  -0.0965   0.9781
 19B  C1    C  CR56  0  -0.126   -4.8138   0.0499  -0.0415
 19B  C3    C  CR56  0   0.436   -4.5489   0.8908  -1.1109
 19B  O8    O  O     0  -0.373   -5.5831   0.8632  -1.9630
 19B  C7    C  CR16  0  -0.368   -3.3763   1.6195  -1.2379
 19B  C2    C  CR5   0   0.301   -6.1111  -0.4774  -0.3437
 19B  N6    N  N     0  -0.154   -6.5401   0.0078  -1.4650
 19B  C5    C  CH1   0  -0.348   -6.9203  -1.4459   0.4569
 19B  C10   C  CH2   0  -0.423   -7.2075  -2.7338  -0.3236
 19B  C13   C  CH2   0  -0.322   -8.0549  -3.6830   0.5202
 19B  N16   N  NH1   0  -0.574   -9.2881  -3.0947   1.0160
 19B  C14   C  CH2   0  -0.322   -9.0448  -1.8540   1.7327
 19B  C11   C  CH2   0  -0.423   -8.2358  -0.8270   0.9436
 19B  HN24  H  HNH1  0   0.422    3.4336   2.6850   0.7746
 19B  H27   H  HCR6  0   0.288    4.5438  -0.6633  -0.3092
 19B  H32   H  HCR6  0   0.267    8.4734   0.0790   1.2803
 19B  H30   H  HCR6  0   0.257    7.7370   2.2777   2.0123
 19B  H28   H  HCR6  0   0.264    5.4508   3.0722   1.5789
 19B  H33   H  HCH2  0   0.220    9.0271  -1.7472  -0.2219
 19B  H33A  H  HCH2  0   0.256    8.4489  -2.0239   1.4247
 19B  H35   H  HCH2  0   0.243    9.3411  -4.0789   0.3760
 19B  H35A  H  HCH2  0   0.205    7.6670  -4.2270   0.9334
 19B  H36   H  HCH2  0   0.242    6.4384  -4.0246  -2.4364
 19B  H36A  H  HCH2  0   0.206    5.9299  -4.1978  -0.7484
 19B  H34   H  HCH2  0   0.257    5.4737  -1.9600  -1.4935
 19B  H34A  H  HCH2  0   0.224    7.1172  -1.7160  -2.0785
 19B  H23   H  HCR6  0   0.265    2.2838   3.9718  -0.4053
 19B  H20   H  HCR6  0   0.261    0.2380   5.2732  -0.4760
 19B  H21   H  HCH3  0   0.255   -2.7269   4.5391  -1.3974
 19B  H21A  H  HCH3  0   0.252   -3.1024   4.0769   0.2527
 19B  H21B  H  HCH3  0   0.258   -2.0738   5.4747  -0.0653
 19B  H17   H  HCR6  0   0.260   -0.0404   0.3761  -0.1597
 19B  H9    H  HCR6  0   0.265   -1.9563   0.5348   1.6548
 19B  H4    H  HCR6  0   0.265   -4.0569  -0.7449   1.8248
 19B  H7    H  HCR6  0   0.278   -3.1915   2.2555  -2.0936
 19B  H5    H  HCH1  0   0.252   -6.3267  -1.7141   1.3389
 19B  H10   H  HCH2  0   0.226   -7.7385  -2.4868  -1.2479
 19B  H10A  H  HCH2  0   0.240   -6.2722  -3.2200  -0.6128
 19B  H13   H  HCH2  0   0.240   -8.2979  -4.5788  -0.0545
 19B  H13A  H  HCH2  0   0.218   -7.4680  -4.0158   1.3835
 19B  HN16  H  HNH1  0   0.339   -9.9044  -2.9087   0.2331
 19B  H14   H  HCH2  0   0.240  -10.0036  -1.4245   2.0294
 19B  H14A  H  HCH2  0   0.218   -8.5121  -2.0962   2.6590
 19B  H11   H  HCH2  0   0.240   -8.0377   0.0505   1.5643
 19B  H11A  H  HCH2  0   0.226   -8.8157  -0.4846   0.0809

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
 19B  O25  C22   double    1.220  0.020  1.220
 19B  C22  N24   single    1.356  0.020  1.356
 19B  C22  C19   single    1.494  0.020  1.494
 19B  N24  C26   single    1.400  0.020  1.400
 19B  C26  C27   aromatic  1.390  0.020  1.390
 19B  C26  C28   aromatic  1.399  0.020  1.399
 19B  C27  C29   aromatic  1.404  0.020  1.404
 19B  C29  C32   aromatic  1.399  0.020  1.399
 19B  C29  N31   single    1.393  0.020  1.393
 19B  C32  C30   aromatic  1.388  0.020  1.388
 19B  C30  C28   aromatic  1.380  0.020  1.380
 19B  N31  C33   single    1.450  0.020  1.450
 19B  N31  C34   single    1.457  0.020  1.457
 19B  C33  C35   single    1.518  0.020  1.518
 19B  C35  O37   single    1.408  0.020  1.408
 19B  O37  C36   single    1.409  0.020  1.409
 19B  C36  C34   single    1.516  0.020  1.516
 19B  C19  C23   aromatic  1.392  0.020  1.392
 19B  C19  C17   aromatic  1.390  0.020  1.390
 19B  C23  C20   aromatic  1.384  0.020  1.384
 19B  C20  C18   aromatic  1.393  0.020  1.393
 19B  C18  C21   single    1.501  0.020  1.501
 19B  C18  C15   aromatic  1.403  0.020  1.403
 19B  C15  C17   aromatic  1.391  0.020  1.391
 19B  C15  C12   single    1.482  0.020  1.482
 19B  C12  C9    aromatic  1.412  0.020  1.412
 19B  C12  C7    aromatic  1.388  0.020  1.388
 19B  C9   C4    aromatic  1.379  0.020  1.379
 19B  C4   C1    aromatic  1.394  0.020  1.394
 19B  C1   C3    aromatic  1.386  0.020  1.386
 19B  C1   C2    aromatic  1.433  0.020  1.433
 19B  C3   O8    aromatic  1.340  0.020  1.340
 19B  C3   C7    aromatic  1.386  0.020  1.386
 19B  O8   N6    aromatic  1.377  0.020  1.377
 19B  C2   N6    aromatic  1.295  0.020  1.295
 19B  C2   C5    single    1.495  0.020  1.495
 19B  C5   C10   single    1.533  0.020  1.533
 19B  C5   C11   single    1.533  0.020  1.533
 19B  C10  C13   single    1.527  0.020  1.527
 19B  C13  N16   single    1.453  0.020  1.453
 19B  N16  C14   single    1.453  0.020  1.453
 19B  C14  C11   single    1.527  0.020  1.527
 19B  N24  HN24  single    0.860  0.020  1.020
 19B  C27  H27   single    0.930  0.020  1.080
 19B  C32  H32   single    0.930  0.020  1.080
 19B  C30  H30   single    0.930  0.020  1.080
 19B  C28  H28   single    0.930  0.020  1.080
 19B  C33  H33   single    0.970  0.020  1.090
 19B  C33  H33A  single    0.970  0.020  1.090
 19B  C35  H35   single    0.970  0.020  1.090
 19B  C35  H35A  single    0.970  0.020  1.090
 19B  C36  H36   single    0.970  0.020  1.090
 19B  C36  H36A  single    0.970  0.020  1.090
 19B  C34  H34   single    0.970  0.020  1.090
 19B  C34  H34A  single    0.970  0.020  1.090
 19B  C23  H23   single    0.930  0.020  1.080
 19B  C20  H20   single    0.930  0.020  1.080
 19B  C21  H21   single    0.970  0.020  1.090
 19B  C21  H21A  single    0.970  0.020  1.090
 19B  C21  H21B  single    0.970  0.020  1.090
 19B  C17  H17   single    0.930  0.020  1.080
 19B  C9   H9    single    0.930  0.020  1.080
 19B  C4   H4    single    0.930  0.020  1.080
 19B  C7   H7    single    0.930  0.020  1.080
 19B  C5   H5    single    0.970  0.020  1.090
 19B  C10  H10   single    0.970  0.020  1.090
 19B  C10  H10A  single    0.970  0.020  1.090
 19B  C13  H13   single    0.970  0.020  1.090
 19B  C13  H13A  single    0.970  0.020  1.090
 19B  N16  HN16  single    0.890  0.020  1.040
 19B  C14  H14   single    0.970  0.020  1.090
 19B  C14  H14A  single    0.970  0.020  1.090
 19B  C11  H11   single    0.970  0.020  1.090
 19B  C11  H11A  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
 19B  C19   C22  N24   114.69  3.000
 19B  C19   C22  O25   121.13  3.000
 19B  N24   C22  O25   124.18  3.000
 19B  HN24  N24  C26   113.86  3.000
 19B  HN24  N24  C22   116.15  3.000
 19B  C26   N24  C22   129.83  3.000
 19B  C28   C26  C27   120.00  3.000
 19B  C28   C26  N24   116.05  3.000
 19B  C27   C26  N24   123.95  3.000
 19B  H27   C27  C29   119.86  3.000
 19B  H27   C27  C26   119.30  3.000
 19B  C29   C27  C26   120.81  3.000
 19B  N31   C29  C32   122.04  3.000
 19B  N31   C29  C27   119.32  3.000
 19B  C32   C29  C27   118.61  3.000
 19B  H32   C32  C30   118.58  3.000
 19B  H32   C32  C29   121.48  3.000
 19B  C30   C32  C29   119.94  3.000
 19B  H30   C30  C28   119.35  3.000
 19B  H30   C30  C32   119.11  3.000
 19B  C28   C30  C32   121.53  3.000
 19B  H28   C28  C30   120.41  3.000
 19B  H28   C28  C26   120.49  3.000
 19B  C30   C28  C26   119.10  3.000
 19B  C34   N31  C33   111.80  3.000
 19B  C34   N31  C29   118.04  3.000
 19B  C33   N31  C29   118.09  3.000
 19B  H33A  C33  H33   107.48  3.000
 19B  H33A  C33  C35   107.42  3.000
 19B  H33   C33  C35   109.92  3.000
 19B  H33A  C33  N31   109.88  3.000
 19B  H33   C33  N31   111.90  3.000
 19B  C35   C33  N31   110.11  3.000
 19B  H35A  C35  H35   107.89  3.000
 19B  H35A  C35  O37   110.50  3.000
 19B  H35   C35  O37   107.64  3.000
 19B  H35A  C35  C33   109.09  3.000
 19B  H35   C35  C33   109.47  3.000
 19B  O37   C35  C33   112.13  3.000
 19B  C36   O37  C35   110.38  3.000
 19B  H36A  C36  H36   107.98  3.000
 19B  H36A  C36  C34   109.27  3.000
 19B  H36   C36  C34   109.55  3.000
 19B  H36A  C36  O37   110.58  3.000
 19B  H36   C36  O37   107.63  3.000
 19B  C34   C36  O37   111.75  3.000
 19B  H34A  C34  H34   107.24  3.000
 19B  H34A  C34  C36   109.89  3.000
 19B  H34   C34  C36   107.68  3.000
 19B  H34A  C34  N31   110.71  3.000
 19B  H34   C34  N31   110.87  3.000
 19B  C36   C34  N31   110.35  3.000
 19B  C17   C19  C23   118.62  3.000
 19B  C17   C19  C22   117.97  3.000
 19B  C23   C19  C22   123.39  3.000
 19B  H23   C23  C20   118.52  3.000
 19B  H23   C23  C19   121.50  3.000
 19B  C20   C23  C19   119.97  3.000
 19B  H20   C20  C18   119.12  3.000
 19B  H20   C20  C23   118.96  3.000
 19B  C18   C20  C23   121.92  3.000
 19B  C15   C18  C21   122.63  3.000
 19B  C15   C18  C20   118.14  3.000
 19B  C21   C18  C20   119.22  3.000
 19B  H21B  C21  H21A  108.17  3.000
 19B  H21B  C21  H21   107.11  3.000
 19B  H21A  C21  H21   107.10  3.000
 19B  H21B  C21  C18   110.60  3.000
 19B  H21A  C21  C18   112.09  3.000
 19B  H21   C21  C18   111.56  3.000
 19B  C12   C15  C17   118.34  3.000
 19B  C12   C15  C18   121.94  3.000
 19B  C17   C15  C18   119.71  3.000
 19B  H17   C17  C15   119.01  3.000
 19B  H17   C17  C19   119.36  3.000
 19B  C15   C17  C19   121.63  3.000
 19B  C7    C12  C9    120.67  3.000
 19B  C7    C12  C15   120.42  3.000
 19B  C9    C12  C15   118.90  3.000
 19B  H9    C9   C4    119.39  3.000
 19B  H9    C9   C12   118.78  3.000
 19B  C4    C9   C12   121.83  3.000
 19B  H4    C4   C1    121.47  3.000
 19B  H4    C4   C9    120.89  3.000
 19B  C1    C4   C9    117.64  3.000
 19B  C2    C1   C3    103.51  3.000
 19B  C2    C1   C4    136.53  3.000
 19B  C3    C1   C4    119.96  3.000
 19B  C7    C3   O8    127.24  3.000
 19B  C7    C3   C1    123.45  3.000
 19B  O8    C3   C1    109.30  3.000
 19B  N6    O8   C3    108.61  3.000
 19B  H7    C7   C3    121.72  3.000
 19B  H7    C7   C12   121.81  3.000
 19B  C3    C7   C12   116.45  3.000
 19B  C5    C2   N6    121.82  3.000
 19B  C5    C2   C1    128.01  3.000
 19B  N6    C2   C1    110.17  3.000
 19B  C2    N6   O8    108.41  3.000
 19B  H5    C5   C11   107.94  3.000
 19B  H5    C5   C10   107.79  3.000
 19B  C11   C5   C10   109.88  3.000
 19B  H5    C5   C2    107.23  3.000
 19B  C11   C5   C2    111.90  3.000
 19B  C10   C5   C2    111.91  3.000
 19B  H10A  C10  H10   106.99  3.000
 19B  H10A  C10  C13   110.16  3.000
 19B  H10   C10  C13   109.75  3.000
 19B  H10A  C10  C5    110.37  3.000
 19B  H10   C10  C5    109.35  3.000
 19B  C13   C10  C5    110.18  3.000
 19B  H13A  C13  H13   106.55  3.000
 19B  H13A  C13  N16   107.98  3.000
 19B  H13   C13  N16   108.83  3.000
 19B  H13A  C13  C10   109.09  3.000
 19B  H13   C13  C10   110.05  3.000
 19B  N16   C13  C10   114.07  3.000
 19B  HN16  N16  C14   109.02  3.000
 19B  HN16  N16  C13   109.07  3.000
 19B  C14   N16  C13   111.82  3.000
 19B  H14A  C14  H14   106.51  3.000
 19B  H14A  C14  C11   109.14  3.000
 19B  H14   C14  C11   109.95  3.000
 19B  H14A  C14  N16   108.03  3.000
 19B  H14   C14  N16   108.84  3.000
 19B  C11   C14  N16   114.08  3.000
 19B  H11A  C11  H11   107.01  3.000
 19B  H11A  C11  C14   109.70  3.000
 19B  H11   C11  C14   110.03  3.000
 19B  H11A  C11  C5    109.31  3.000
 19B  H11   C11  C5    110.42  3.000
 19B  C14   C11  C5    110.31  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
 19B  CONST_01  C32   C29  C27  C26     0.00   0.0  0
 19B  CONST_02  C32   C30  C28  C26     0.00   0.0  0
 19B  CONST_03  C30   C28  C26  C27     0.00   0.0  0
 19B  CONST_04  C30   C32  C29  C27     0.00   0.0  0
 19B  CONST_05  C28   C26  C27  C29     0.00   0.0  0
 19B  CONST_06  C28   C30  C32  C29     0.00   0.0  0
 19B  CONST_07  C18   C20  C23  C19     0.00   0.0  0
 19B  CONST_08  C18   C15  C17  C19     0.00   0.0  0
 19B  CONST_09  C12   C15  C17  C19   180.00   0.0  0
 19B  CONST_10  C15   C17  C19  C23     0.00   0.0  0
 19B  CONST_11  C15   C18  C20  C23     0.00   0.0  0
 19B  CONST_12  C17   C19  C23  C20     0.00   0.0  0
 19B  CONST_13  C17   C15  C18  C20     0.00   0.0  0
 19B  CONST_14  C12   C15  C18  C20   180.00   0.0  0
 19B  CONST_17  C4    C9   C12  C15   180.00   0.0  0
 19B  CONST_18  C3    C7   C12  C15   180.00   0.0  0
 19B  CONST_21  C1    C4   C9   C12     0.00   0.0  0
 19B  CONST_22  C1    C3   C7   C12     0.00   0.0  0
 19B  CONST_23  O8    C3   C7   C12   180.00   0.0  0
 19B  CONST_24  C3    C7   C12  C9      0.00   0.0  0
 19B  CONST_25  C3    C1   C4   C9      0.00   0.0  0
 19B  CONST_26  C2    C1   C4   C9    180.00   0.0  0
 19B  CONST_27  C7    C12  C9   C4      0.00   0.0  0
 19B  CONST_28  O8    C3   C1   C4    180.00   0.0  0
 19B  CONST_29  C7    C3   C1   C4      0.00   0.0  0
 19B  CONST_30  N6    C2   C1   C4    180.00   0.0  0
 19B  CONST_31  N6    O8   C3   C1      0.00   0.0  0
 19B  CONST_32  O8    N6   C2   C1      0.00   0.0  0
 19B  CONST_33  N6    C2   C1   C3      0.00   0.0  0
 19B  CONST_34  C2    N6   O8   C3      0.00   0.0  0
 19B  CONST_35  C2    C1   C3   O8      0.00   0.0  0
 19B  CONST_36  C2    C1   C3   C7    180.00   0.0  0
 19B  CONST_37  N6    O8   C3   C7    180.00   0.0  0
 19B  CONST_38  N31   C29  C27  C26   180.00   0.0  0
 19B  CONST_39  N31   C29  C32  C30   180.00   0.0  0
 19B  CONST_40  C5    C2   C1   C4      0.00   0.0  0
 19B  CONST_41  C5    C2   C1   C3    180.00   0.0  0
 19B  CONST_42  C5    C2   N6   O8    180.00   0.0  0
 19B  CONST_43  C20   C23  C19  C22   180.00   0.0  0
 19B  CONST_44  C15   C17  C19  C22   180.00   0.0  0
 19B  CONST_45  C29   C27  C26  N24   180.00   0.0  0
 19B  CONST_46  C30   C28  C26  N24   180.00   0.0  0
 19B  CONST_47  C21   C18  C20  C23   180.00   0.0  0
 19B  CONST_48  C17   C15  C18  C21   180.00   0.0  0
 19B  CONST_49  C12   C15  C18  C21     0.00   0.0  0
 19B  CONST_50  H30   C30  C28  C26   180.00   0.0  0
 19B  CONST_51  H28   C28  C26  C27   180.00   0.0  0
 19B  CONST_52  H32   C32  C29  C27   180.00   0.0  0
 19B  CONST_53  H27   C27  C29  C32   180.00   0.0  0
 19B  CONST_54  H20   C20  C23  C19   180.00   0.0  0
 19B  CONST_55  H17   C17  C19  C23   180.00   0.0  0
 19B  CONST_56  H23   C23  C20  C18   180.00   0.0  0
 19B  CONST_57  H9    C9   C12  C15     0.00   0.0  0
 19B  CONST_58  H7    C7   C12  C15     0.00   0.0  0
 19B  CONST_59  H4    C4   C9   C12   180.00   0.0  0
 19B  CONST_60  C19   C22  N24  C26   180.00   0.0  0
 19B  CONST_61  C27   C26  N24  C22     0.00   0.0  0
 19B  CONST_62  C28   C26  N24  C22   180.00   0.0  0
 19B  CONST_63  HN24  N24  C26  C27   180.00   0.0  0
 19B  CONST_64  C26   N24  C22  O25     0.00   0.0  0
 19B  Var_01    C33   N31  C29  C27  -175.61  30.0  2
 19B  Var_02    C35   C33  N31  C29   165.31  30.0  1
 19B  Var_03    C36   C34  N31  C29  -165.04  30.0  1
 19B  Var_04    O37   C35  C33  N31    55.75  30.0  1
 19B  Var_05    O37   C36  C34  N31   -55.76  30.0  1
 19B  Var_06    C34   C36  O37  C35    58.59  30.0  1
 19B  Var_07    N16   C13  C10  C5     54.69  30.0  1
 19B  Var_08    N16   C14  C11  C5    -54.34  30.0  1
 19B  Var_09    C14   N16  C13  C10   -53.63  30.0  1
 19B  Var_10    C11   C14  N16  C13    53.41  30.0  1
 19B  Var_11    C23   C19  C22  O25  -151.56  30.0  2
 19B  Var_12    H21   C21  C18  C20    97.49  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
 19B  chir_01  C5  C2  C10  C11  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
 19B  plan-1  N24   0.020
 19B  plan-1  C26   0.020
 19B  plan-1  C27   0.020
 19B  plan-1  C29   0.020
 19B  plan-1  C32   0.020
 19B  plan-1  C30   0.020
 19B  plan-1  C28   0.020
 19B  plan-1  N31   0.020
 19B  plan-1  H27   0.020
 19B  plan-1  H32   0.020
 19B  plan-1  H30   0.020
 19B  plan-1  H28   0.020
 19B  plan-2  C22   0.020
 19B  plan-2  C19   0.020
 19B  plan-2  C23   0.020
 19B  plan-2  C20   0.020
 19B  plan-2  C18   0.020
 19B  plan-2  C21   0.020
 19B  plan-2  C15   0.020
 19B  plan-2  C17   0.020
 19B  plan-2  C12   0.020
 19B  plan-2  H23   0.020
 19B  plan-2  H20   0.020
 19B  plan-2  H17   0.020
 19B  plan-3  O25   0.020
 19B  plan-3  C22   0.020
 19B  plan-3  N24   0.020
 19B  plan-3  C26   0.020
 19B  plan-3  C19   0.020
 19B  plan-3  HN24  0.020
 19B  plan-4  C15   0.020
 19B  plan-4  C12   0.020
 19B  plan-4  C9    0.020
 19B  plan-4  C4    0.020
 19B  plan-4  C1    0.020
 19B  plan-4  C3    0.020
 19B  plan-4  O8    0.020
 19B  plan-4  C7    0.020
 19B  plan-4  C2    0.020
 19B  plan-4  N6    0.020
 19B  plan-4  C5    0.020
 19B  plan-4  H9    0.020
 19B  plan-4  H4    0.020
 19B  plan-4  H7    0.020

