# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:06:04 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3
#
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
 32P  32P  '3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate'  ligand  74  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_32P
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
 32P  C1    C  CR16  0  -0.241  -7.7207   1.6823  -2.5365
 32P  C2    C  CR16  0  -0.256  -7.2310   2.9331  -2.8899
 32P  C3    C  CR16  0  -0.240  -5.8607   3.1407  -2.9781
 32P  C4    C  CR16  0  -0.275  -4.9816   2.1012  -2.7109
 32P  C5    C  CR6   0   0.101  -5.4688   0.8453  -2.3612
 32P  C6    C  CR16  0  -0.274  -6.8425   0.6425  -2.2683
 32P  S1    S  S     0   1.423  -4.1311  -0.2478  -0.3106
 32P  O1    O  OC2   0  -0.599  -3.1754  -1.5632  -0.1508
 32P  O2    O  OS    0  -0.620  -5.3081  -0.5740   0.4582
 32P  O3    O  OS    0  -0.623  -3.3582   0.9347  -0.0008
 32P  C7    C  CH2   0  -0.719  -4.5205  -0.2747  -2.0606
 32P  C8    C  CR6   0   0.385  -1.8094  -1.4329  -0.3368
 32P  C9    C  CR16  0  -0.423  -1.0328  -1.0679   0.7538
 32P  C10   C  CR6   0   0.422   0.3454  -0.9958   0.5909
 32P  C11   C  CR16  0  -0.399   0.9135  -1.2526  -0.6591
 32P  C12   C  CR6   0  -0.000   0.1108  -1.6025  -1.7317
 32P  C13   C  CR16  0  -0.373  -1.2695  -1.7164  -1.5722
 32P  O4    O  O2    0  -0.459   1.2045  -0.6877   1.5749
 32P  C14   C  C     0   0.547   0.6780  -1.9078  -3.0850
 32P  C15   C  CH2   0  -0.313   0.7034  -0.5257   2.8775
 32P  C16   C  C     0   0.517   1.8911  -0.4224   3.8215
 32P  N1    N  NH1   0  -0.642   1.5871   0.1249   5.0035
 32P  O5    O  O     0  -0.482   2.9920  -0.8556   3.5284
 32P  N2    N  NH1   0  -0.654   1.8016  -1.2523  -3.4101
 32P  O6    O  O     0  -0.485   0.1209  -2.6979  -3.8335
 32P  C17   C  CH1   0  -0.142   2.4720  -1.4254  -4.6947
 32P  C18   C  CH3   0  -0.651   3.2965  -2.7089  -4.7314
 32P  C19   C  CH2   0  -0.425   1.9807   0.5191   9.9506
 32P  C20   C  CH2   0  -0.424   2.7139   0.3750   8.6235
 32P  C21   C  CH2   0  -0.465   1.7669   0.3319   7.4315
 32P  C22   C  CH2   0  -0.237   2.5146   0.1966   6.1148
 32P  N3    N  NH2   0  -0.801   2.1861   0.6812  12.3902
 32P  C23   C  CH2   0  -0.272   2.9245   0.5377  11.1432
 32P  C24   C  CR16  0  -0.299   2.9437   0.6782  -5.9947
 32P  C25   C  CR6   0   0.103   3.3036  -0.1966  -4.9755
 32P  C26   C  CR16  0  -0.280   4.4349   0.0946  -4.2158
 32P  C27   C  CR16  0  -0.396   5.1903   1.2313  -4.4617
 32P  C28   C  CR6   0   0.517   4.8012   2.0742  -5.4855
 32P  C29   C  CR16  0  -0.395   3.6892   1.8185  -6.2624
 32P  F1    F  F     0  -0.315   5.5275   3.1763  -5.7304
 32P  H1    H  HCR6  0   0.263  -8.7877   1.5156  -2.4698
 32P  H2    H  HCR6  0   0.263  -7.9167   3.7433  -3.1010
 32P  H3    H  HCR6  0   0.263  -5.4755   4.1123  -3.2575
 32P  H4    H  HCR6  0   0.262  -3.9140   2.2651  -2.7880
 32P  H6    H  HCR6  0   0.263  -7.2278  -0.3324  -1.9964
 32P  H71   H  HCH2  0   0.334  -3.5788  -0.1746  -2.6024
 32P  H72   H  HCH2  0   0.343  -4.9468  -1.2559  -2.2718
 32P  H9    H  HCR6  0   0.310  -1.5130  -0.8645   1.7012
 32P  H11   H  HCR6  0   0.273   1.9916  -1.2056  -0.7519
 32P  H13   H  HCR6  0   0.282  -1.8976  -2.0232  -2.3980
 32P  H151  H  HCH2  0   0.263   0.0628   0.3600   2.9522
 32P  H152  H  HCH2  0   0.274   0.1052  -1.3927   3.1847
 32P  HN1   H  HNH1  0   0.405   0.6728   0.5306   5.1314
 32P  HN2   H  HNH1  0   0.412   2.1315  -0.5153  -2.8073
 32P  H17   H  HCH1  0   0.268   1.6990  -1.4928  -5.4643
 32P  H181  H  HCH3  0   0.228   4.0691  -2.7140  -3.9619
 32P  H182  H  HCH3  0   0.245   2.6600  -3.5794  -4.5781
 32P  H183  H  HCH3  0   0.240   3.7816  -2.8126  -5.7019
 32P  H191  H  HCH2  0   0.213   1.3911   1.4431   9.9412
 32P  H192  H  HCH2  0   0.214   1.2672  -0.3020  10.0718
 32P  H201  H  HCH2  0   0.217   3.3188  -0.5382   8.6382
 32P  H202  H  HCH2  0   0.217   3.4172   1.2053   8.5011
 32P  H211  H  HCH2  0   0.229   1.1576   1.2420   7.4171
 32P  H212  H  HCH2  0   0.231   1.0746  -0.5078   7.5424
 32P  H221  H  HCH2  0   0.238   3.1222  -0.7102   6.1235
 32P  H222  H  HCH2  0   0.233   3.2016   1.0394   5.9874
 32P  HN31  H  HNH2  0   0.345   2.8296   0.6469  13.1704
 32P  HN32  H  HNH2  0   0.337   1.7694   1.6039  12.4239
 32P  H231  H  HCH2  0   0.212   3.4732  -0.4078  11.1767
 32P  H232  H  HCH2  0   0.187   3.6778   1.3239  10.9870
 32P  H24   H  HCR6  0   0.267   2.0659   0.4718  -6.5944
 32P  H26   H  HCR6  0   0.268   4.7480  -0.5683  -3.4179
 32P  H27   H  HCR6  0   0.283   6.0679   1.4539  -3.8690
 32P  H29   H  HCR6  0   0.282   3.4038   2.4948  -7.0574

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
 32P  C1   C2    aromatic  1.389  0.020  1.389
 32P  C1   C6    aromatic  1.387  0.020  1.387
 32P  C1   H1    single    0.930  0.020  1.080
 32P  C2   C3    aromatic  1.389  0.020  1.389
 32P  C2   H2    single    0.930  0.020  1.080
 32P  C3   C4    aromatic  1.387  0.020  1.387
 32P  C3   H3    single    0.930  0.020  1.080
 32P  C4   C5    aromatic  1.392  0.020  1.392
 32P  C4   H4    single    0.930  0.020  1.080
 32P  C5   C6    aromatic  1.392  0.020  1.392
 32P  C5   C7    single    1.498  0.020  1.498
 32P  C6   H6    single    0.930  0.020  1.080
 32P  S1   O1    single    1.634  0.020  1.634
 32P  S1   O2    deloc     1.443  0.020  1.443
 32P  S1   O3    deloc     1.446  0.020  1.446
 32P  S1   C7    single    1.793  0.020  1.793
 32P  O1   C8    single    1.385  0.020  1.385
 32P  C7   H71   single    0.970  0.020  1.090
 32P  C7   H72   single    0.970  0.020  1.090
 32P  C8   C9    aromatic  1.388  0.020  1.388
 32P  C8   C13   aromatic  1.378  0.020  1.378
 32P  C9   C10   aromatic  1.390  0.020  1.390
 32P  C9   H9    single    0.930  0.020  1.080
 32P  C10  C11   aromatic  1.397  0.020  1.397
 32P  C10  O4    single    1.342  0.020  1.342
 32P  C11  C12   aromatic  1.385  0.020  1.385
 32P  C11  H11   single    0.930  0.020  1.080
 32P  C12  C13   aromatic  1.394  0.020  1.394
 32P  C12  C14   single    1.499  0.020  1.499
 32P  C13  H13   single    0.930  0.020  1.080
 32P  O4   C15   single    1.405  0.020  1.405
 32P  C14  N2    single    1.341  0.020  1.341
 32P  C14  O6    double    1.223  0.020  1.223
 32P  C15  C16   single    1.521  0.020  1.521
 32P  C15  H151  single    0.970  0.020  1.090
 32P  C15  H152  single    0.970  0.020  1.090
 32P  C16  N1    single    1.338  0.020  1.338
 32P  C16  O5    double    1.219  0.020  1.219
 32P  N1   C22   single    1.449  0.020  1.449
 32P  N1   HN1   single    0.860  0.020  1.020
 32P  N2   C17   single    1.459  0.020  1.459
 32P  N2   HN2   single    0.860  0.020  1.020
 32P  C17  C18   single    1.526  0.020  1.526
 32P  C17  C25   single    1.510  0.020  1.510
 32P  C17  H17   single    0.970  0.020  1.090
 32P  C18  H181  single    0.970  0.020  1.090
 32P  C18  H182  single    0.970  0.020  1.090
 32P  C18  H183  single    0.970  0.020  1.090
 32P  C19  C20   single    1.523  0.020  1.523
 32P  C19  C23   single    1.521  0.020  1.521
 32P  C19  H191  single    0.970  0.020  1.090
 32P  C19  H192  single    0.970  0.020  1.090
 32P  C20  C21   single    1.523  0.020  1.523
 32P  C20  H201  single    0.970  0.020  1.090
 32P  C20  H202  single    0.970  0.020  1.090
 32P  C21  C22   single    1.520  0.020  1.520
 32P  C21  H211  single    0.970  0.020  1.090
 32P  C21  H212  single    0.970  0.020  1.090
 32P  C22  H221  single    0.970  0.020  1.090
 32P  C22  H222  single    0.970  0.020  1.090
 32P  N3   C23   single    1.456  0.020  1.456
 32P  N3   HN31  single    0.890  0.020  1.040
 32P  N3   HN32  single    0.890  0.020  1.040
 32P  C23  H231  single    0.970  0.020  1.090
 32P  C23  H232  single    0.970  0.020  1.090
 32P  C24  C25   aromatic  1.390  0.020  1.390
 32P  C24  C29   aromatic  1.388  0.020  1.388
 32P  C24  H24   single    0.930  0.020  1.080
 32P  C25  C26   aromatic  1.393  0.020  1.393
 32P  C26  C27   aromatic  1.387  0.020  1.387
 32P  C26  H26   single    0.930  0.020  1.080
 32P  C27  C28   aromatic  1.382  0.020  1.382
 32P  C27  H27   single    0.930  0.020  1.080
 32P  C28  C29   aromatic  1.380  0.020  1.380
 32P  C28  F1    single    1.342  0.020  1.342
 32P  C29  H29   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
 32P  H1    C1   C6    119.80  3.000
 32P  H1    C1   C2    120.14  3.000
 32P  C6    C1   C2    120.06  3.000
 32P  H2    C2   C3    120.06  3.000
 32P  H2    C2   C1    120.03  3.000
 32P  C3    C2   C1    119.91  3.000
 32P  H3    C3   C4    119.80  3.000
 32P  H3    C3   C2    120.13  3.000
 32P  C4    C3   C2    120.07  3.000
 32P  H4    C4   C5    119.97  3.000
 32P  H4    C4   C3    119.84  3.000
 32P  C5    C4   C3    120.18  3.000
 32P  C7    C5   C6    120.17  3.000
 32P  C7    C5   C4    120.24  3.000
 32P  C6    C5   C4    119.59  3.000
 32P  H6    C6   C5    119.95  3.000
 32P  H6    C6   C1    119.87  3.000
 32P  C5    C6   C1    120.18  3.000
 32P  C7    S1   O3    109.72  3.000
 32P  C7    S1   O2    109.84  3.000
 32P  O3    S1   O2    120.43  3.000
 32P  C7    S1   O1    102.15  3.000
 32P  O3    S1   O1    108.95  3.000
 32P  O2    S1   O1    104.06  3.000
 32P  C8    O1   S1    119.22  3.000
 32P  H72   C7   H71   108.90  3.000
 32P  H72   C7   S1    106.70  3.000
 32P  H71   C7   S1    107.20  3.000
 32P  H72   C7   C5    112.74  3.000
 32P  H71   C7   C5    112.22  3.000
 32P  S1    C7   C5    108.79  3.000
 32P  C13   C8   C9    122.65  3.000
 32P  C13   C8   O1    119.19  3.000
 32P  C9    C8   O1    118.11  3.000
 32P  H9    C9   C10   122.23  3.000
 32P  H9    C9   C8    119.30  3.000
 32P  C10   C9   C8    118.46  3.000
 32P  O4    C10  C11   115.98  3.000
 32P  O4    C10  C9    124.11  3.000
 32P  C11   C10  C9    119.91  3.000
 32P  H11   C11  C12   121.44  3.000
 32P  H11   C11  C10   118.26  3.000
 32P  C12   C11  C10   120.26  3.000
 32P  C14   C12  C13   117.47  3.000
 32P  C14   C12  C11   122.11  3.000
 32P  C13   C12  C11   120.39  3.000
 32P  H13   C13  C12   120.70  3.000
 32P  H13   C13  C8    121.01  3.000
 32P  C12   C13  C8    118.28  3.000
 32P  C15   O4   C10   118.55  3.000
 32P  O6    C14  N2    123.32  3.000
 32P  O6    C14  C12   120.79  3.000
 32P  N2    C14  C12   115.88  3.000
 32P  H152  C15  H151  107.52  3.000
 32P  H152  C15  C16   107.80  3.000
 32P  H151  C15  C16   111.07  3.000
 32P  H152  C15  O4    111.28  3.000
 32P  H151  C15  O4    111.40  3.000
 32P  C16   C15  O4    107.74  3.000
 32P  O5    C16  N1    124.29  3.000
 32P  O5    C16  C15   122.14  3.000
 32P  N1    C16  C15   113.50  3.000
 32P  HN1   N1   C22   117.59  3.000
 32P  HN1   N1   C16   118.87  3.000
 32P  C22   N1   C16   123.53  3.000
 32P  HN2   N2   C17   117.58  3.000
 32P  HN2   N2   C14   119.14  3.000
 32P  C17   N2   C14   122.71  3.000
 32P  H17   C17  C25   107.98  3.000
 32P  H17   C17  C18   108.27  3.000
 32P  C25   C17  C18   112.48  3.000
 32P  H17   C17  N2    107.59  3.000
 32P  C25   C17  N2    108.67  3.000
 32P  C18   C17  N2    111.66  3.000
 32P  H183  C18  H182  108.03  3.000
 32P  H183  C18  H181  108.22  3.000
 32P  H182  C18  H181  108.12  3.000
 32P  H183  C18  C17   109.99  3.000
 32P  H182  C18  C17   110.67  3.000
 32P  H181  C18  C17   111.70  3.000
 32P  H192  C19  H191  106.42  3.000
 32P  H192  C19  C23   109.08  3.000
 32P  H191  C19  C23   109.28  3.000
 32P  H192  C19  C20   109.84  3.000
 32P  H191  C19  C20   109.34  3.000
 32P  C23   C19  C20   112.69  3.000
 32P  H202  C20  H201  106.19  3.000
 32P  H202  C20  C21   109.47  3.000
 32P  H201  C20  C21   109.29  3.000
 32P  H202  C20  C19   109.56  3.000
 32P  H201  C20  C19   109.46  3.000
 32P  C21   C20  C19   112.66  3.000
 32P  H212  C21  H211  106.68  3.000
 32P  H212  C21  C22   109.31  3.000
 32P  H211  C21  C22   109.64  3.000
 32P  H212  C21  C20   109.63  3.000
 32P  H211  C21  C20   109.44  3.000
 32P  C22   C21  C20   112.00  3.000
 32P  H222  C22  H221  106.93  3.000
 32P  H222  C22  C21   109.93  3.000
 32P  H221  C22  C21   109.93  3.000
 32P  H222  C22  N1    110.52  3.000
 32P  H221  C22  N1    108.74  3.000
 32P  C21   C22  N1    110.71  3.000
 32P  HN32  N3   HN31  105.48  3.000
 32P  HN32  N3   C23   109.07  3.000
 32P  HN31  N3   C23   109.54  3.000
 32P  H232  C23  H231  106.18  3.000
 32P  H232  C23  N3    113.48  3.000
 32P  H231  C23  N3    108.26  3.000
 32P  H232  C23  C19   108.81  3.000
 32P  H231  C23  C19   108.95  3.000
 32P  N3    C23  C19   110.98  3.000
 32P  H24   C24  C29   119.01  3.000
 32P  H24   C24  C25   119.72  3.000
 32P  C29   C24  C25   121.27  3.000
 32P  C26   C25  C24   118.57  3.000
 32P  C26   C25  C17   121.05  3.000
 32P  C24   C25  C17   120.38  3.000
 32P  H26   C26  C27   118.33  3.000
 32P  H26   C26  C25   120.55  3.000
 32P  C27   C26  C25   121.12  3.000
 32P  H27   C27  C28   120.57  3.000
 32P  H27   C27  C26   120.88  3.000
 32P  C28   C27  C26   118.54  3.000
 32P  F1    C28  C29   119.03  3.000
 32P  F1    C28  C27   118.92  3.000
 32P  C29   C28  C27   122.06  3.000
 32P  H29   C29  C28   120.67  3.000
 32P  H29   C29  C24   120.89  3.000
 32P  C28   C29  C24   118.44  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
 32P  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 32P  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 32P  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 32P  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 32P  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 32P  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 32P  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 32P  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 32P  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 32P  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 32P  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 32P  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 32P  CONST_13  C27   C26  C25  C24     0.00   0.0  0
 32P  CONST_14  C27   C28  C29  C24     0.00   0.0  0
 32P  CONST_15  C28   C29  C24  C25     0.00   0.0  0
 32P  CONST_16  C28   C27  C26  C25     0.00   0.0  0
 32P  CONST_17  C29   C24  C25  C26     0.00   0.0  0
 32P  CONST_18  C29   C28  C27  C26     0.00   0.0  0
 32P  CONST_19  C7    C5   C6   C1    180.00   0.0  0
 32P  CONST_20  C7    C5   C4   C3    180.00   0.0  0
 32P  CONST_21  C10   C9   C8   O1    180.00   0.0  0
 32P  CONST_22  C12   C13  C8   O1    180.00   0.0  0
 32P  CONST_23  O4    C10  C9   C8    180.00   0.0  0
 32P  CONST_24  C14   C12  C13  C8    180.00   0.0  0
 32P  CONST_25  C14   C12  C11  C10   180.00   0.0  0
 32P  CONST_26  O4    C10  C11  C12   180.00   0.0  0
 32P  CONST_27  C29   C24  C25  C17   180.00   0.0  0
 32P  CONST_28  C27   C26  C25  C17   180.00   0.0  0
 32P  CONST_29  F1    C28  C29  C24   180.00   0.0  0
 32P  CONST_30  F1    C28  C27  C26   180.00   0.0  0
 32P  CONST_31  H3    C3   C2   C1    180.00   0.0  0
 32P  CONST_32  H6    C6   C1   C2    180.00   0.0  0
 32P  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 32P  CONST_34  H1    C1   C2   C3    180.00   0.0  0
 32P  CONST_35  H2    C2   C3   C4    180.00   0.0  0
 32P  CONST_36  H13   C13  C8   C9    180.00   0.0  0
 32P  CONST_37  H11   C11  C10  C9    180.00   0.0  0
 32P  CONST_38  H9    C9   C10  C11   180.00   0.0  0
 32P  CONST_39  H26   C26  C25  C24   180.00   0.0  0
 32P  CONST_40  H29   C29  C24  C25   180.00   0.0  0
 32P  CONST_41  H27   C27  C26  C25   180.00   0.0  0
 32P  CONST_42  H24   C24  C25  C26   180.00   0.0  0
 32P  CONST_43  C17   N2   C14  C12   180.00   0.0  0
 32P  CONST_44  HN2   N2   C14  C12     0.00   0.0  0
 32P  CONST_45  C22   N1   C16  C15   180.00   0.0  0
 32P  CONST_46  C22   N1   C16  O5      0.00   0.0  0
 32P  CONST_47  C17   N2   C14  O6      0.00   0.0  0
 32P  CONST_48  HN1   N1   C16  C15     0.00   0.0  0
 32P  Var_01    S1    C7   C5   C4     89.54  30.0  2
 32P  Var_02    C9    C8   O1   S1     87.21  30.0  2
 32P  Var_03    N2    C14  C12  C11   -30.96  30.0  2
 32P  Var_04    O1    S1   C7   C5    176.87  30.0  2
 32P  Var_05    C16   C15  O4   C10   170.45  30.0  3
 32P  Var_06    N1    C16  C15  O4    161.03  30.0  3
 32P  Var_07    C21   C22  N1   C16  -157.10  30.0  3
 32P  Var_08    C20   C21  C22  N1    178.58  30.0  1
 32P  Var_09    C22   C21  C20  C19   179.65  30.0  3
 32P  Var_10    N3    C23  C19  C20   179.81  30.0  3
 32P  Var_11    C23   C19  C20  C21   179.00  30.0  1
 32P  Var_12    HN31  N3   C23  C19   177.33  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
 32P  chir_01  C17  N2  C18  C25  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
 32P  plan-1  C1   0.020
 32P  plan-1  C2   0.020
 32P  plan-1  C3   0.020
 32P  plan-1  C4   0.020
 32P  plan-1  C5   0.020
 32P  plan-1  C6   0.020
 32P  plan-1  C7   0.020
 32P  plan-1  H1   0.020
 32P  plan-1  H2   0.020
 32P  plan-1  H3   0.020
 32P  plan-1  H4   0.020
 32P  plan-1  H6   0.020
 32P  plan-2  O1   0.020
 32P  plan-2  C8   0.020
 32P  plan-2  C9   0.020
 32P  plan-2  C10  0.020
 32P  plan-2  C11  0.020
 32P  plan-2  C12  0.020
 32P  plan-2  C13  0.020
 32P  plan-2  O4   0.020
 32P  plan-2  C14  0.020
 32P  plan-2  H9   0.020
 32P  plan-2  H11  0.020
 32P  plan-2  H13  0.020
 32P  plan-3  C17  0.020
 32P  plan-3  C24  0.020
 32P  plan-3  C25  0.020
 32P  plan-3  C26  0.020
 32P  plan-3  C27  0.020
 32P  plan-3  C28  0.020
 32P  plan-3  C29  0.020
 32P  plan-3  F1   0.020
 32P  plan-3  H24  0.020
 32P  plan-3  H26  0.020
 32P  plan-3  H27  0.020
 32P  plan-3  H29  0.020
 32P  plan-4  C12  0.020
 32P  plan-4  C14  0.020
 32P  plan-4  N2   0.020
 32P  plan-4  O6   0.020
 32P  plan-4  C17  0.020
 32P  plan-4  HN2  0.020
 32P  plan-5  C15  0.020
 32P  plan-5  C16  0.020
 32P  plan-5  N1   0.020
 32P  plan-5  O5   0.020
 32P  plan-5  C22  0.020
 32P  plan-5  HN1  0.020

