# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 20:54:45 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(=O)OCC[N+](C)(C)C
#
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
 SPU  SPU  2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium  ligand  81  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SPU
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
 SPU  C11   C  CH2   0  -0.412  11.5530  -1.8701  -0.6475
 SPU  C14   C  CH2   0  -0.411  10.5997  -1.0233   0.1855
 SPU  C17   C  CH2   0  -0.412   9.2828  -0.7182  -0.5180
 SPU  C20   C  CH2   0  -0.412   8.3375   0.1262   0.3264
 SPU  C23   C  CH2   0  -0.412   7.0071   0.4199  -0.3562
 SPU  C26   C  CH2   0  -0.412   6.0701   1.2601   0.5016
 SPU  C29   C  CH2   0  -0.412   4.7225   1.5323  -0.1553
 SPU  C32   C  CH2   0  -0.414   3.7939   2.3694   0.7145
 SPU  C35   C  CH2   0  -0.414   2.4250   2.6020   0.0878
 SPU  C38   C  CH2   0  -0.478   1.5042   3.4400   0.9754
 SPU  C41   C  C1    0  -0.210   0.1519   3.6411   0.3676
 SPU  C43   C  C1    0  -0.259  -0.9772   3.1771   0.8940
 SPU  C45   C  CH1   0   0.011  -2.3448   3.3115   0.2855
 SPU  O47   O  OH1   0  -0.659  -2.3238   3.8605  -1.0089
 SPU  C49   C  CH1   0  -0.183  -3.0894   1.9613   0.3300
 SPU  N51   N  NH2   0  -0.785  -3.2483   1.5599   1.7143
 SPU  C54   C  CH2   0  -0.156  -4.4049   2.0591  -0.4381
 SPU  O57   O  O2    0  -0.583  -5.0572   0.7816  -0.3211
 SPU  P58   P  P     0   1.482  -6.3612   0.4473  -1.1600
 SPU  O59   O  OH1   0  -0.741  -7.5604   1.3229  -0.5740
 SPU  O60   O  O     0  -0.701  -6.3029   0.5986  -2.6241
 SPU  O61   O  O2    0  -0.579  -6.5530  -1.0432  -0.6069
 SPU  C62   C  CH2   0  -0.209  -7.5499  -1.8994  -1.1577
 SPU  C65   C  CH2   0  -0.350  -7.3758  -3.3019  -0.6334
 SPU  N68   N  NT    1  -0.386  -7.7255  -3.5516   0.8099
 SPU  C70   C  CH3   0  -0.554  -9.1230  -3.1296   1.1046
 SPU  C74   C  CH3   0  -0.547  -7.6105  -5.0223   1.0367
 SPU  C78   C  CH3   0  -0.540  -6.7923  -2.8605   1.7468
 SPU  C21   C  CH2   0  -0.406  12.8600  -2.1816   0.0714
 SPU  C22   C  CH2   0  -0.419  13.8204  -3.0281  -0.7542
 SPU  C231  C  CH3   0  -0.661  15.1179  -3.3359  -0.0194
 SPU  H11   H  HCH2  0   0.206  11.0589  -2.8080  -0.9252
 SPU  H11A  H  HCH2  0   0.206  11.7708  -1.3541  -1.5893
 SPU  H14   H  HCH2  0   0.206  10.3918  -1.5365   1.1311
 SPU  H14A  H  HCH2  0   0.206  11.0923  -0.0828   0.4567
 SPU  H17   H  HCH2  0   0.206   9.4864  -0.2035  -1.4637
 SPU  H17A  H  HCH2  0   0.206   8.7888  -1.6586  -0.7873
 SPU  H20   H  HCH2  0   0.206   8.1479  -0.3845   1.2773
 SPU  H20A  H  HCH2  0   0.206   8.8286   1.0707   0.5863
 SPU  H23   H  HCH2  0   0.206   7.1909   0.9328  -1.3068
 SPU  H23A  H  HCH2  0   0.206   6.5154  -0.5249  -0.6141
 SPU  H26   H  HCH2  0   0.206   5.9060   0.7541   1.4598
 SPU  H26A  H  HCH2  0   0.207   6.5559   2.2117   0.7448
 SPU  H29   H  HCH2  0   0.207   4.8796   2.0382  -1.1145
 SPU  H29A  H  HCH2  0   0.207   4.2367   0.5795  -0.3935
 SPU  H32   H  HCH2  0   0.208   3.6646   1.8760   1.6845
 SPU  H32A  H  HCH2  0   0.210   4.2668   3.3342   0.9291
 SPU  H35   H  HCH2  0   0.213   2.5448   3.0932  -0.8838
 SPU  H35A  H  HCH2  0   0.215   1.9475   1.6381  -0.1158
 SPU  H38   H  HCH2  0   0.225   1.4044   2.9601   1.9535
 SPU  H38A  H  HCH2  0   0.226   1.9770   4.4124   1.1524
 SPU  H41   H  H     0   0.231   0.1309   4.1874  -0.5728
 SPU  H43   H  H     0   0.244  -0.9485   2.6376   1.8352
 SPU  H45   H  HCH1  0   0.239  -2.9285   4.0191   0.8905
 SPU  HO47  H  HOH1  0   0.447  -1.7562   3.3111  -1.5622
 SPU  H49   H  HCH1  0   0.247  -2.4628   1.2098  -0.1654
 SPU  HN51  H  HNH2  0   0.343  -3.8989   2.1795   2.1848
 SPU  HN5A  H  HNH2  0   0.356  -3.6485   0.6328   1.7689
 SPU  H54   H  HCH2  0   0.234  -5.0410   2.8361  -0.0015
 SPU  H54A  H  HCH2  0   0.245  -4.2403   2.2942  -1.4899
 SPU  H59   H  HOH1  0   0.497  -7.6686   1.3240   0.3865
 SPU  H62   H  HCH2  0   0.268  -8.5513  -1.5102  -0.9610
 SPU  H62A  H  HCH2  0   0.290  -7.4374  -1.9718  -2.2417
 SPU  H65   H  HCH2  0   0.320  -8.0259  -3.9511  -1.2194
 SPU  H65A  H  HCH2  0   0.321  -6.3492  -3.6384  -0.7756
 SPU  H70   H  HCH3  0   0.300  -9.7983  -3.5986   0.3941
 SPU  H70A  H  HCH3  0   0.303  -9.3756  -3.4440   2.1131
 SPU  H70B  H  HCH3  0   0.294  -9.2068  -2.0490   1.0401
 SPU  H74   H  HCH3  0   0.299  -6.5943  -5.3390   0.8166
 SPU  H74A  H  HCH3  0   0.298  -7.8437  -5.2383   2.0752
 SPU  H74B  H  HCH3  0   0.298  -8.3091  -5.5415   0.3865
 SPU  H78   H  HCH3  0   0.292  -6.9198  -1.7867   1.6773
 SPU  H78A  H  HCH3  0   0.294  -7.0220  -3.1856   2.7578
 SPU  H78B  H  HCH3  0   0.297  -5.7705  -3.1308   1.4975
 SPU  H44   H  HCH2  0   0.206  13.3528  -1.2437   0.3517
 SPU  H451  H  HCH2  0   0.205  12.6401  -2.6978   1.0128
 SPU  H46   H  HCH2  0   0.210  13.3272  -3.9635  -1.0366
 SPU  H47   H  HCH2  0   0.210  14.0443  -2.5099  -1.6919
 SPU  H48   H  HCH3  0   0.215  15.6441  -2.4182   0.2513
 SPU  H491  H  HCH3  0   0.215  14.9264  -3.8867   0.9036
 SPU  H50   H  HCH3  0   0.225  15.7935  -3.9370  -0.6292

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
 SPU  C11   C14   single  1.523  0.020  1.523
 SPU  C11   C21   single  1.524  0.020  1.524
 SPU  C14   C17   single  1.524  0.020  1.524
 SPU  C17   C20   single  1.523  0.020  1.523
 SPU  C20   C23   single  1.524  0.020  1.524
 SPU  C23   C26   single  1.523  0.020  1.523
 SPU  C26   C29   single  1.524  0.020  1.524
 SPU  C29   C32   single  1.523  0.020  1.523
 SPU  C32   C35   single  1.523  0.020  1.523
 SPU  C35   C38   single  1.529  0.020  1.529
 SPU  C38   C41   single  1.496  0.020  1.496
 SPU  C41   C43   double  1.329  0.020  1.329
 SPU  C43   C45   single  1.503  0.020  1.503
 SPU  C45   O47   single  1.406  0.020  1.406
 SPU  C45   C49   single  1.543  0.020  1.543
 SPU  C49   N51   single  1.450  0.020  1.450
 SPU  C49   C54   single  1.526  0.020  1.526
 SPU  C54   O57   single  1.439  0.020  1.439
 SPU  O57   P58   single  1.586  0.020  1.586
 SPU  P58   O59   single  1.596  0.020  1.596
 SPU  P58   O60   double  1.473  0.020  1.473
 SPU  P58   O61   single  1.601  0.020  1.601
 SPU  O61   C62   single  1.425  0.020  1.425
 SPU  C62   C65   single  1.507  0.020  1.507
 SPU  C65   N68   single  1.506  0.020  1.506
 SPU  N68   C70   single  1.489  0.020  1.489
 SPU  N68   C74   single  1.493  0.020  1.493
 SPU  N68   C78   single  1.492  0.020  1.492
 SPU  C21   C22   single  1.523  0.020  1.523
 SPU  C22   C231  single  1.523  0.020  1.523
 SPU  C11   H11   single  0.970  0.020  1.090
 SPU  C11   H11A  single  0.970  0.020  1.090
 SPU  C14   H14   single  0.970  0.020  1.090
 SPU  C14   H14A  single  0.970  0.020  1.090
 SPU  C17   H17   single  0.970  0.020  1.090
 SPU  C17   H17A  single  0.970  0.020  1.090
 SPU  C20   H20   single  0.970  0.020  1.090
 SPU  C20   H20A  single  0.970  0.020  1.090
 SPU  C23   H23   single  0.970  0.020  1.090
 SPU  C23   H23A  single  0.970  0.020  1.090
 SPU  C26   H26   single  0.970  0.020  1.090
 SPU  C26   H26A  single  0.970  0.020  1.090
 SPU  C29   H29   single  0.970  0.020  1.090
 SPU  C29   H29A  single  0.970  0.020  1.090
 SPU  C32   H32   single  0.970  0.020  1.090
 SPU  C32   H32A  single  0.970  0.020  1.090
 SPU  C35   H35   single  0.970  0.020  1.090
 SPU  C35   H35A  single  0.970  0.020  1.090
 SPU  C38   H38   single  0.970  0.020  1.090
 SPU  C38   H38A  single  0.970  0.020  1.090
 SPU  C41   H41   single  0.930  0.020  1.080
 SPU  C43   H43   single  0.930  0.020  1.080
 SPU  C45   H45   single  0.970  0.020  1.090
 SPU  O47   HO47  single  0.850  0.020  0.980
 SPU  C49   H49   single  0.970  0.020  1.090
 SPU  N51   HN51  single  0.890  0.020  1.040
 SPU  N51   HN5A  single  0.890  0.020  1.040
 SPU  C54   H54   single  0.970  0.020  1.090
 SPU  C54   H54A  single  0.970  0.020  1.090
 SPU  O59   H59   single  0.850  0.020  0.980
 SPU  C62   H62   single  0.970  0.020  1.090
 SPU  C62   H62A  single  0.970  0.020  1.090
 SPU  C65   H65   single  0.970  0.020  1.090
 SPU  C65   H65A  single  0.970  0.020  1.090
 SPU  C70   H70   single  0.970  0.020  1.090
 SPU  C70   H70A  single  0.970  0.020  1.090
 SPU  C70   H70B  single  0.970  0.020  1.090
 SPU  C74   H74   single  0.970  0.020  1.090
 SPU  C74   H74A  single  0.970  0.020  1.090
 SPU  C74   H74B  single  0.970  0.020  1.090
 SPU  C78   H78   single  0.970  0.020  1.090
 SPU  C78   H78A  single  0.970  0.020  1.090
 SPU  C78   H78B  single  0.970  0.020  1.090
 SPU  C21   H44   single  0.970  0.020  1.090
 SPU  C21   H451  single  0.970  0.020  1.090
 SPU  C22   H46   single  0.970  0.020  1.090
 SPU  C22   H47   single  0.970  0.020  1.090
 SPU  C231  H48   single  0.970  0.020  1.090
 SPU  C231  H491  single  0.970  0.020  1.090
 SPU  C231  H50   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
 SPU  H11A  C11   H11   105.95  3.000
 SPU  H11A  C11   C21   109.35  3.000
 SPU  H11   C11   C21   109.35  3.000
 SPU  H11A  C11   C14   109.43  3.000
 SPU  H11   C11   C14   109.40  3.000
 SPU  C21   C11   C14   113.11  3.000
 SPU  H14A  C14   H14   105.88  3.000
 SPU  H14A  C14   C17   109.32  3.000
 SPU  H14   C14   C17   109.16  3.000
 SPU  H14A  C14   C11   109.34  3.000
 SPU  H14   C14   C11   109.29  3.000
 SPU  C17   C14   C11   113.56  3.000
 SPU  H17A  C17   H17   105.95  3.000
 SPU  H17A  C17   C20   109.40  3.000
 SPU  H17   C17   C20   109.47  3.000
 SPU  H17A  C17   C14   109.34  3.000
 SPU  H17   C17   C14   109.38  3.000
 SPU  C20   C17   C14   113.04  3.000
 SPU  H20A  C20   H20   105.86  3.000
 SPU  H20A  C20   C23   109.35  3.000
 SPU  H20   C20   C23   109.11  3.000
 SPU  H20A  C20   C17   109.34  3.000
 SPU  H20   C20   C17   109.27  3.000
 SPU  C23   C20   C17   113.60  3.000
 SPU  H23A  C23   H23   105.94  3.000
 SPU  H23A  C23   C26   109.39  3.000
 SPU  H23   C23   C26   109.49  3.000
 SPU  H23A  C23   C20   109.33  3.000
 SPU  H23   C23   C20   109.41  3.000
 SPU  C26   C23   C20   113.03  3.000
 SPU  H26A  C26   H26   105.86  3.000
 SPU  H26A  C26   C29   109.42  3.000
 SPU  H26   C26   C29   109.08  3.000
 SPU  H26A  C26   C23   109.35  3.000
 SPU  H26   C26   C23   109.26  3.000
 SPU  C29   C26   C23   113.57  3.000
 SPU  H29A  C29   H29   105.95  3.000
 SPU  H29A  C29   C32   109.37  3.000
 SPU  H29   C29   C32   109.49  3.000
 SPU  H29A  C29   C26   109.30  3.000
 SPU  H29   C29   C26   109.46  3.000
 SPU  C32   C29   C26   113.03  3.000
 SPU  H32A  C32   H32   105.90  3.000
 SPU  H32A  C32   C35   109.51  3.000
 SPU  H32   C32   C35   109.08  3.000
 SPU  H32A  C32   C29   109.43  3.000
 SPU  H32   C32   C29   109.27  3.000
 SPU  C35   C32   C29   113.38  3.000
 SPU  H35A  C35   H35   106.12  3.000
 SPU  H35A  C35   C38   109.14  3.000
 SPU  H35   C35   C38   109.57  3.000
 SPU  H35A  C35   C32   109.52  3.000
 SPU  H35   C35   C32   109.58  3.000
 SPU  C38   C35   C32   112.71  3.000
 SPU  H38A  C38   H38   106.51  3.000
 SPU  H38A  C38   C41   109.66  3.000
 SPU  H38   C38   C41   109.85  3.000
 SPU  H38A  C38   C35   108.69  3.000
 SPU  H38   C38   C35   109.48  3.000
 SPU  C41   C38   C35   112.47  3.000
 SPU  H41   C41   C43   120.08  3.000
 SPU  H41   C41   C38   115.86  3.000
 SPU  C43   C41   C38   124.05  3.000
 SPU  H43   C43   C45   114.81  3.000
 SPU  H43   C43   C41   119.63  3.000
 SPU  C45   C43   C41   125.55  3.000
 SPU  H45   C45   C49   106.94  3.000
 SPU  H45   C45   O47   105.27  3.000
 SPU  C49   C45   O47   112.06  3.000
 SPU  H45   C45   C43   108.54  3.000
 SPU  C49   C45   C43   110.44  3.000
 SPU  O47   C45   C43   113.20  3.000
 SPU  HO47  O47   C45   108.33  3.000
 SPU  H49   C49   C54   108.00  3.000
 SPU  H49   C49   N51   107.71  3.000
 SPU  C54   C49   N51   113.81  3.000
 SPU  H49   C49   C45   108.12  3.000
 SPU  C54   C49   C45   110.20  3.000
 SPU  N51   C49   C45   108.83  3.000
 SPU  HN5A  N51   HN51  106.34  3.000
 SPU  HN5A  N51   C49   110.41  3.000
 SPU  HN51  N51   C49   110.12  3.000
 SPU  H54A  C54   H54   108.63  3.000
 SPU  H54A  C54   O57   109.77  3.000
 SPU  H54   C54   O57   109.52  3.000
 SPU  H54A  C54   C49   111.67  3.000
 SPU  H54   C54   C49   110.21  3.000
 SPU  O57   C54   C49   107.03  3.000
 SPU  P58   O57   C54   121.11  3.000
 SPU  O61   P58   O60   116.34  3.000
 SPU  O61   P58   O59   107.09  3.000
 SPU  O60   P58   O59   109.77  3.000
 SPU  O61   P58   O57    96.43  3.000
 SPU  O60   P58   O57   118.13  3.000
 SPU  O59   P58   O57   107.93  3.000
 SPU  H59   O59   P58   116.71  3.000
 SPU  C62   O61   P58   120.63  3.000
 SPU  H62A  C62   H62   107.26  3.000
 SPU  H62A  C62   C65   105.76  3.000
 SPU  H62   C62   C65   112.01  3.000
 SPU  H62A  C62   O61   110.58  3.000
 SPU  H62   C62   O61   110.96  3.000
 SPU  C65   C62   O61   110.11  3.000
 SPU  H65A  C65   H65   107.93  3.000
 SPU  H65A  C65   N68   107.01  3.000
 SPU  H65   C65   N68   106.15  3.000
 SPU  H65A  C65   C62   110.53  3.000
 SPU  H65   C65   C62   107.36  3.000
 SPU  N68   C65   C62   117.44  3.000
 SPU  C78   N68   C74   108.23  3.000
 SPU  C78   N68   C70   109.35  3.000
 SPU  C74   N68   C70   108.75  3.000
 SPU  C78   N68   C65   112.32  3.000
 SPU  C74   N68   C65   106.93  3.000
 SPU  C70   N68   C65   111.13  3.000
 SPU  H70B  C70   H70A  108.98  3.000
 SPU  H70B  C70   H70   110.04  3.000
 SPU  H70A  C70   H70   109.73  3.000
 SPU  H70B  C70   N68   110.04  3.000
 SPU  H70A  C70   N68   108.66  3.000
 SPU  H70   C70   N68   109.36  3.000
 SPU  H74B  C74   H74A  109.83  3.000
 SPU  H74B  C74   H74   109.92  3.000
 SPU  H74A  C74   H74   109.67  3.000
 SPU  H74B  C74   N68   109.29  3.000
 SPU  H74A  C74   N68   108.94  3.000
 SPU  H74   C74   N68   109.17  3.000
 SPU  H78B  C78   H78A  109.76  3.000
 SPU  H78B  C78   H78   110.04  3.000
 SPU  H78A  C78   H78   109.35  3.000
 SPU  H78B  C78   N68   109.22  3.000
 SPU  H78A  C78   N68   108.27  3.000
 SPU  H78   C78   N68   110.19  3.000
 SPU  H451  C21   H44   105.88  3.000
 SPU  H451  C21   C22   109.29  3.000
 SPU  H44   C21   C22   109.31  3.000
 SPU  H451  C21   C11   109.24  3.000
 SPU  H44   C21   C11   109.35  3.000
 SPU  C22   C21   C11   113.50  3.000
 SPU  H47   C22   H46   106.01  3.000
 SPU  H47   C22   C231  109.56  3.000
 SPU  H46   C22   C231  109.61  3.000
 SPU  H47   C22   C21   109.29  3.000
 SPU  H46   C22   C21   109.31  3.000
 SPU  C231  C22   C21   112.83  3.000
 SPU  H50   C231  H491  107.66  3.000
 SPU  H50   C231  H48   107.66  3.000
 SPU  H491  C231  H48   107.40  3.000
 SPU  H50   C231  C22   111.68  3.000
 SPU  H491  C231  C22   111.13  3.000
 SPU  H48   C231  C22   111.12  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
 SPU  Var_01  C45   C43   C41  C38  -177.41   0.0  2
 SPU  Var_02  C20   C17   C14  C11   179.87  30.0  3
 SPU  Var_03  C231  C22   C21  C11  -179.72  30.0  3
 SPU  Var_04  C22   C21   C11  C14  -179.98  30.0  3
 SPU  Var_05  C23   C20   C17  C14  -179.06  30.0  3
 SPU  Var_06  C21   C11   C14  C17  -179.38  30.0  1
 SPU  Var_07  C26   C23   C20  C17   179.77  30.0  3
 SPU  Var_08  C29   C26   C23  C20  -178.58  30.0  3
 SPU  Var_09  C32   C29   C26  C23   179.82  30.0  3
 SPU  Var_10  C35   C32   C29  C26  -177.81  30.0  3
 SPU  Var_11  C38   C35   C32  C29   179.83  30.0  3
 SPU  Var_12  C41   C38   C35  C32  -178.80  30.0  3
 SPU  Var_13  C43   C41   C38  C35   116.04  30.0  3
 SPU  Var_14  O59   P58   O57  C54   -70.22  30.0  3
 SPU  Var_15  C65   C62   O61  P58   170.60  30.0  3
 SPU  Var_16  N68   C65   C62  O61    71.32  30.0  3
 SPU  Var_17  C70   N68   C65  C62    55.46  30.0  3
 SPU  Var_18  H54   C54   O57  P58    68.95  30.0  1
 SPU  Var_19  H70   C70   N68  C65    52.94  30.0  3
 SPU  Var_20  H74   C74   N68  C65    59.51  30.0  3
 SPU  Var_21  H78   C78   N68  C65    67.69  30.0  3
 SPU  Var_22  H48   C231  C22  C21   -59.42  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
 SPU  chir_01  C45  C43  O47  C49  negativ
 SPU  chir_02  C49  N51  C45  C54  positiv
 SPU  chir_03  P58  O59  O60  O61  both

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
 SPU  plan-1  C38  0.020
 SPU  plan-1  C41  0.020
 SPU  plan-1  C43  0.020
 SPU  plan-1  C45  0.020
 SPU  plan-1  H41  0.020
 SPU  plan-1  H43  0.020

