# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:35:26 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2S)-4-methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](C[S](C)(=N)=N)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
#
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
 SRS  SRS  (2S)-4-methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]pentanamide  ligand  72  33  .  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_SRS
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
 SRS  S1    S  S     0   0.901  -2.4847  -0.4731   2.9476
 SRS  N5    N  N     0  -0.852  -2.3619  -1.8489   2.2602
 SRS  N6    N  N     0  -0.849  -2.3844  -0.6896   4.4693
 SRS  C2    C  CH2   0  -0.614  -1.3015   0.7295   2.2618
 SRS  C3    C  CH1   0  -0.426   0.1695   0.3616   2.4730
 SRS  C4    C  C     0   0.592   0.5443  -0.9605   1.8019
 SRS  O3    O  O     0  -0.461   1.0301  -1.8972   2.4065
 SRS  N2    N  NH1   0  -0.679   0.3496  -0.9846   0.4604
 SRS  C5    C  CH1   0  -0.189   0.5889  -2.1471  -0.3587
 SRS  C6    C  C     0   0.550   1.9849  -2.1875  -0.9970
 SRS  O4    O  O     0  -0.500   2.2895  -3.1417  -1.7008
 SRS  N3    N  NH1   0  -0.627   2.8028  -1.1648  -0.7233
 SRS  C7    C  CH2   0  -0.281   4.2072  -1.1162  -1.0824
 SRS  C8    C  CH2   0  -0.457   4.6718   0.2208  -1.6531
 SRS  C9    C  CH2   0  -0.427   4.1753   0.5331  -3.0655
 SRS  C10   C  CH2   0  -0.426   2.7817   1.1550  -3.1317
 SRS  C11   C  CH2   0  -0.490   2.1741   1.0567  -4.5292
 SRS  C12   C  CH2   0  -0.287   0.6917   1.3989  -4.5993
 SRS  N4    N  NR5   0  -0.527  -0.1020   0.6028  -3.6772
 SRS  C13   C  CH2   0  -0.386   0.6287   0.3951   3.9305
 SRS  C14   C  CH1   0  -0.254   0.3221   1.6923   4.6807
 SRS  C15   C  CH3   0  -0.647   0.7823   1.5591   6.1288
 SRS  C16   C  CH3   0  -0.657   0.9593   2.9123   4.0233
 SRS  C17   C  CH2   0  -0.548  -0.5067  -2.2952  -1.4312
 SRS  C18   C  CR5   0  -0.029  -0.6481  -1.0655  -2.2661
 SRS  C19   C  CR15  0  -0.062   0.1944  -0.6668  -3.2652
 SRS  C20   C  CR56  0   0.003  -1.5566   0.0225  -2.0633
 SRS  C21   C  CR56  0   0.371  -1.1740   1.0501  -2.9566
 SRS  C22   C  CR16  0  -0.397  -2.6633   0.2235  -1.2290
 SRS  C23   C  CR16  0  -0.308  -1.8517   2.2680  -3.0114
 SRS  C24   C  CR16  0  -0.268  -3.3358   1.4285  -1.2821
 SRS  C25   C  CR16  0  -0.276  -2.9259   2.4444  -2.1605
 SRS  C26   C  CH3   0  -0.777  -4.0185   0.3744   2.5292
 SRS  HN5   H  H     0   0.336  -2.3053  -1.7497   1.2530
 SRS  HN6   H  H     0   0.351  -2.5626   0.1764   4.9671
 SRS  H21   H  HCH2  0   0.310  -1.5275   1.6952   2.7169
 SRS  H22A  H  HCH2  0   0.296  -1.5529   0.8310   1.2018
 SRS  H3    H  HCH1  0   0.306   0.7202   1.1360   1.9241
 SRS  HN2   H  HNH1  0   0.410  -0.0056  -0.1578   0.0022
 SRS  H5    H  HCH1  0   0.295   0.5446  -3.0247   0.2908
 SRS  HN3   H  HNH1  0   0.396   2.4668  -0.4497  -0.0981
 SRS  H71   H  HCH2  0   0.245   4.3967  -1.9071  -1.8066
 SRS  H72   H  HCH2  0   0.248   4.8019  -1.3479  -0.1940
 SRS  H81   H  HCH2  0   0.241   5.7634   0.1776  -1.6623
 SRS  H82   H  HCH2  0   0.227   4.4158   1.0342  -0.9658
 SRS  H91   H  HCH2  0   0.214   4.1850  -0.3928  -3.6516
 SRS  H92   H  HCH2  0   0.230   4.8867   1.2006  -3.5591
 SRS  H101  H  HCH2  0   0.227   2.8256   2.2013  -2.8154
 SRS  H102  H  HCH2  0   0.232   2.1350   0.6498  -2.4133
 SRS  H111  H  HCH2  0   0.232   2.3350   0.0493  -4.9244
 SRS  H112  H  HCH2  0   0.255   2.6953   1.7244  -5.2196
 SRS  H121  H  HCH2  0   0.260   0.3270   1.2660  -5.6206
 SRS  H122  H  HCH2  0   0.253   0.5424   2.4469  -4.3368
 SRS  H131  H  HCH2  0   0.229   1.7117   0.2402   3.9477
 SRS  H132  H  HCH2  0   0.243   0.1836  -0.4375   4.4739
 SRS  H14   H  HCH1  0   0.210  -0.7634   1.8433   4.7040
 SRS  H151  H  HCH3  0   0.226   0.5515   2.4590   6.7009
 SRS  H152  H  HCH3  0   0.226   0.2938   0.7166   6.6217
 SRS  H153  H  HCH3  0   0.214   1.8614   1.3965   6.1850
 SRS  H161  H  HCH3  0   0.218   2.0446   2.7985   3.9633
 SRS  H162  H  HCH3  0   0.225   0.5903   3.0840   3.0103
 SRS  H163  H  HCH3  0   0.231   0.7524   3.8170   4.5974
 SRS  H171  H  HCH2  0   0.274  -0.2693  -3.1653  -2.0432
 SRS  H172  H  HCH2  0   0.257  -1.4482  -2.5289  -0.9294
 SRS  H19   H  HCR5  0   0.288   1.0151  -1.2158  -3.7004
 SRS  H22   H  HCR6  0   0.242  -3.0131  -0.5663  -0.5733
 SRS  H23   H  HCR6  0   0.266  -1.5596   3.0509  -3.6993
 SRS  H24   H  HCR6  0   0.253  -4.1998   1.5920  -0.6503
 SRS  H25   H  HCR6  0   0.254  -3.4708   3.3791  -2.1804
 SRS  H261  H  HCH3  0   0.305  -4.8222  -0.2796   2.8627
 SRS  H262  H  HCH3  0   0.286  -4.0733   1.3290   3.0490
 SRS  H263  H  HCH3  0   0.271  -4.0903   0.5307   1.4550

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
 SRS  S1   N5    double    1.543  0.020  1.543
 SRS  S1   N6    double    1.540  0.020  1.540
 SRS  S1   C2    single    1.821  0.020  1.821
 SRS  S1   C26   single    1.802  0.020  1.802
 SRS  N5   HN5   single    0.890  0.020  1.040
 SRS  N6   HN6   single    0.890  0.020  1.040
 SRS  C2   C3    single    1.531  0.020  1.531
 SRS  C2   H21   single    0.970  0.020  1.090
 SRS  C2   H22A  single    0.970  0.020  1.090
 SRS  C3   C4    single    1.529  0.020  1.529
 SRS  C3   C13   single    1.528  0.020  1.528
 SRS  C3   H3    single    0.970  0.020  1.090
 SRS  C4   O3    double    1.216  0.020  1.216
 SRS  C4   N2    single    1.356  0.020  1.356
 SRS  N2   C5    single    1.442  0.020  1.442
 SRS  N2   HN2   single    0.860  0.020  1.020
 SRS  C5   C6    single    1.536  0.020  1.536
 SRS  C5   C17   single    1.540  0.020  1.540
 SRS  C5   H5    single    0.970  0.020  1.090
 SRS  C6   O4    double    1.224  0.020  1.224
 SRS  C6   N3    single    1.338  0.020  1.338
 SRS  N3   C7    single    1.450  0.020  1.450
 SRS  N3   HN3   single    0.860  0.020  1.020
 SRS  C7   C8    single    1.526  0.020  1.526
 SRS  C7   H71   single    0.970  0.020  1.090
 SRS  C7   H72   single    0.970  0.020  1.090
 SRS  C8   C9    single    1.529  0.020  1.529
 SRS  C8   H81   single    0.970  0.020  1.090
 SRS  C8   H82   single    0.970  0.020  1.090
 SRS  C9   C10   single    1.528  0.020  1.528
 SRS  C9   H91   single    0.970  0.020  1.090
 SRS  C9   H92   single    0.970  0.020  1.090
 SRS  C10  C11   single    1.527  0.020  1.527
 SRS  C10  H101  single    0.970  0.020  1.090
 SRS  C10  H102  single    0.970  0.020  1.090
 SRS  C11  C12   single    1.523  0.020  1.523
 SRS  C11  H111  single    0.970  0.020  1.090
 SRS  C11  H112  single    0.970  0.020  1.090
 SRS  C12  N4    single    1.454  0.020  1.454
 SRS  C12  H121  single    0.970  0.020  1.090
 SRS  C12  H122  single    0.970  0.020  1.090
 SRS  N4   C19   aromatic  1.367  0.020  1.367
 SRS  N4   C21   aromatic  1.367  0.020  1.367
 SRS  C13  C14   single    1.530  0.020  1.530
 SRS  C13  H131  single    0.970  0.020  1.090
 SRS  C13  H132  single    0.970  0.020  1.090
 SRS  C14  C15   single    1.525  0.020  1.525
 SRS  C14  C16   single    1.525  0.020  1.525
 SRS  C14  H14   single    0.970  0.020  1.090
 SRS  C15  H151  single    0.970  0.020  1.090
 SRS  C15  H152  single    0.970  0.020  1.090
 SRS  C15  H153  single    0.970  0.020  1.090
 SRS  C16  H161  single    0.970  0.020  1.090
 SRS  C16  H162  single    0.970  0.020  1.090
 SRS  C16  H163  single    0.970  0.020  1.090
 SRS  C17  C18   single    1.493  0.020  1.493
 SRS  C17  H171  single    0.970  0.020  1.090
 SRS  C17  H172  single    0.970  0.020  1.090
 SRS  C18  C19   aromatic  1.366  0.020  1.366
 SRS  C18  C20   aromatic  1.432  0.020  1.432
 SRS  C19  H19   single    0.930  0.020  1.080
 SRS  C20  C21   aromatic  1.414  0.020  1.414
 SRS  C20  C22   single    1.400  0.020  1.400
 SRS  C21  C23   single    1.395  0.020  1.395
 SRS  C22  C24   aromatic  1.381  0.020  1.381
 SRS  C22  H22   single    0.930  0.020  1.080
 SRS  C23  C25   aromatic  1.382  0.020  1.382
 SRS  C23  H23   single    0.930  0.020  1.080
 SRS  C24  C25   aromatic  1.404  0.020  1.404
 SRS  C24  H24   single    0.930  0.020  1.080
 SRS  C25  H25   single    0.930  0.020  1.080
 SRS  C26  H261  single    0.970  0.020  1.090
 SRS  C26  H262  single    0.970  0.020  1.090
 SRS  C26  H263  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
 SRS  C26   S1   C2     98.92  3.000
 SRS  C26   S1   N6    110.55  3.000
 SRS  C2    S1   N6    115.00  3.000
 SRS  C26   S1   N5    112.56  3.000
 SRS  C2    S1   N5    111.67  3.000
 SRS  N6    S1   N5    108.04  3.000
 SRS  HN5   N5   S1    111.09  3.000
 SRS  HN6   N6   S1    110.69  3.000
 SRS  H22A  C2   H21   105.93  3.000
 SRS  H22A  C2   C3    112.13  3.000
 SRS  H21   C2   C3    110.74  3.000
 SRS  H22A  C2   S1    106.07  3.000
 SRS  H21   C2   S1    107.02  3.000
 SRS  C3    C2   S1    114.43  3.000
 SRS  H3    C3   C13   108.10  3.000
 SRS  H3    C3   C4    105.52  3.000
 SRS  C13   C3   C4    111.33  3.000
 SRS  H3    C3   C2    104.10  3.000
 SRS  C13   C3   C2    114.52  3.000
 SRS  C4    C3   C2    112.50  3.000
 SRS  N2    C4   O3    122.38  3.000
 SRS  N2    C4   C3    114.48  3.000
 SRS  O3    C4   C3    123.07  3.000
 SRS  HN2   N2   C5    117.43  3.000
 SRS  HN2   N2   C4    119.00  3.000
 SRS  C5    N2   C4    123.54  3.000
 SRS  H5    C5   C17   107.92  3.000
 SRS  H5    C5   C6    105.24  3.000
 SRS  C17   C5   C6    110.77  3.000
 SRS  H5    C5   N2    107.64  3.000
 SRS  C17   C5   N2    110.79  3.000
 SRS  C6    C5   N2    114.09  3.000
 SRS  N3    C6   O4    124.15  3.000
 SRS  N3    C6   C5    116.78  3.000
 SRS  O4    C6   C5    119.06  3.000
 SRS  HN3   N3   C7    116.92  3.000
 SRS  HN3   N3   C6    117.76  3.000
 SRS  C7    N3   C6    124.54  3.000
 SRS  H72   C7   H71   106.96  3.000
 SRS  H72   C7   C8    108.89  3.000
 SRS  H71   C7   C8    109.55  3.000
 SRS  H72   C7   N3    108.56  3.000
 SRS  H71   C7   N3    107.98  3.000
 SRS  C8    C7   N3    114.63  3.000
 SRS  H82   C8   H81   105.56  3.000
 SRS  H82   C8   C9    110.61  3.000
 SRS  H81   C8   C9    108.95  3.000
 SRS  H82   C8   C7    110.17  3.000
 SRS  H81   C8   C7    105.82  3.000
 SRS  C9    C8   C7    115.18  3.000
 SRS  H92   C9   H91   105.59  3.000
 SRS  H92   C9   C10   109.00  3.000
 SRS  H91   C9   C10   109.20  3.000
 SRS  H92   C9   C8    109.29  3.000
 SRS  H91   C9   C8    108.58  3.000
 SRS  C10   C9   C8    114.79  3.000
 SRS  H102  C10  H101  106.04  3.000
 SRS  H102  C10  C11   109.70  3.000
 SRS  H101  C10  C11   110.01  3.000
 SRS  H102  C10  C9    108.89  3.000
 SRS  H101  C10  C9    109.89  3.000
 SRS  C11   C10  C9    112.12  3.000
 SRS  H112  C11  H111  105.32  3.000
 SRS  H112  C11  C12   107.33  3.000
 SRS  H111  C11  C12   109.48  3.000
 SRS  H112  C11  C10   110.43  3.000
 SRS  H111  C11  C10   109.35  3.000
 SRS  C12   C11  C10   114.52  3.000
 SRS  H122  C12  H121  107.22  3.000
 SRS  H122  C12  N4    107.38  3.000
 SRS  H121  C12  N4    110.12  3.000
 SRS  H122  C12  C11   109.76  3.000
 SRS  H121  C12  C11   109.91  3.000
 SRS  N4    C12  C11   112.28  3.000
 SRS  C21   N4   C19   108.37  3.000
 SRS  C21   N4   C12   125.68  3.000
 SRS  C19   N4   C12   125.53  3.000
 SRS  H132  C13  H131  106.75  3.000
 SRS  H132  C13  C14   108.76  3.000
 SRS  H131  C13  C14   108.10  3.000
 SRS  H132  C13  C3    109.65  3.000
 SRS  H131  C13  C3    108.01  3.000
 SRS  C14   C13  C3    115.22  3.000
 SRS  H14   C14  C16   108.22  3.000
 SRS  H14   C14  C15   106.89  3.000
 SRS  C16   C14  C15   110.67  3.000
 SRS  H14   C14  C13   109.02  3.000
 SRS  C16   C14  C13   112.53  3.000
 SRS  C15   C14  C13   109.34  3.000
 SRS  H153  C15  H152  107.69  3.000
 SRS  H153  C15  H151  107.74  3.000
 SRS  H152  C15  H151  107.76  3.000
 SRS  H153  C15  C14   111.09  3.000
 SRS  H152  C15  C14   111.16  3.000
 SRS  H151  C15  C14   111.22  3.000
 SRS  H163  C16  H162  107.08  3.000
 SRS  H163  C16  H161  107.67  3.000
 SRS  H162  C16  H161  107.52  3.000
 SRS  H163  C16  C14   110.93  3.000
 SRS  H162  C16  C14   112.61  3.000
 SRS  H161  C16  C14   110.81  3.000
 SRS  H172  C17  H171  105.96  3.000
 SRS  H172  C17  C18   110.58  3.000
 SRS  H171  C17  C18   111.36  3.000
 SRS  H172  C17  C5    108.29  3.000
 SRS  H171  C17  C5    108.23  3.000
 SRS  C18   C17  C5    112.18  3.000
 SRS  C20   C18  C19   105.85  3.000
 SRS  C20   C18  C17   127.35  3.000
 SRS  C19   C18  C17   126.21  3.000
 SRS  H19   C19  C18   127.99  3.000
 SRS  H19   C19  N4    121.05  3.000
 SRS  C18   C19  N4    110.95  3.000
 SRS  C22   C20  C21   119.06  3.000
 SRS  C22   C20  C18   134.02  3.000
 SRS  C21   C20  C18   106.91  3.000
 SRS  C23   C21  C20   121.85  3.000
 SRS  C23   C21  N4    130.24  3.000
 SRS  C20   C21  N4    107.90  3.000
 SRS  H22   C22  C24   120.11  3.000
 SRS  H22   C22  C20   120.70  3.000
 SRS  C24   C22  C20   119.15  3.000
 SRS  H23   C23  C25   120.59  3.000
 SRS  H23   C23  C21   121.70  3.000
 SRS  C25   C23  C21   117.72  3.000
 SRS  H24   C24  C25   119.25  3.000
 SRS  H24   C24  C22   119.86  3.000
 SRS  C25   C24  C22   120.88  3.000
 SRS  H25   C25  C24   119.30  3.000
 SRS  H25   C25  C23   119.37  3.000
 SRS  C24   C25  C23   121.32  3.000
 SRS  H263  C26  H262  110.02  3.000
 SRS  H263  C26  H261  109.88  3.000
 SRS  H262  C26  H261  110.09  3.000
 SRS  H263  C26  S1    110.68  3.000
 SRS  H262  C26  S1    110.15  3.000
 SRS  H261  C26  S1    105.95  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
 SRS  CONST_01  C20   C18  C19  N4      0.00   0.0  0
 SRS  CONST_02  C18   C20  C21  N4      0.00   0.0  0
 SRS  CONST_03  C22   C20  C21  N4    180.00   0.0  0
 SRS  CONST_04  C25   C23  C21  N4    180.00   0.0  0
 SRS  CONST_05  C21   N4   C19  C18     0.00   0.0  0
 SRS  CONST_06  C23   C21  C20  C18   180.00   0.0  0
 SRS  CONST_07  C24   C22  C20  C18   180.00   0.0  0
 SRS  CONST_08  C20   C21  N4   C19     0.00   0.0  0
 SRS  CONST_09  C23   C21  N4   C19   180.00   0.0  0
 SRS  CONST_10  C21   C20  C18  C19     0.00   0.0  0
 SRS  CONST_11  C22   C20  C18  C19   180.00   0.0  0
 SRS  CONST_12  C25   C23  C21  C20     0.00   0.0  0
 SRS  CONST_13  C25   C24  C22  C20     0.00   0.0  0
 SRS  CONST_14  C24   C22  C20  C21     0.00   0.0  0
 SRS  CONST_15  C24   C25  C23  C21     0.00   0.0  0
 SRS  CONST_16  C23   C21  C20  C22     0.00   0.0  0
 SRS  CONST_17  C23   C25  C24  C22     0.00   0.0  0
 SRS  CONST_18  C7    N3   C6   C5    180.00   0.0  0
 SRS  CONST_19  C7    N3   C6   O4      0.00   0.0  0
 SRS  CONST_20  H19   C19  N4   C12     0.00   0.0  0
 SRS  CONST_21  H23   C23  C21  N4      0.00   0.0  0
 SRS  CONST_22  H22   C22  C20  C18     0.00   0.0  0
 SRS  CONST_23  H24   C24  C22  C20   180.00   0.0  0
 SRS  CONST_24  H25   C25  C23  C21   180.00   0.0  0
 SRS  CONST_25  HN3   N3   C6   C5      0.00   0.0  0
 SRS  CONST_26  C5    N2   C4   C3    180.00   0.0  0
 SRS  CONST_27  C5    N2   C4   O3      0.00   0.0  0
 SRS  CONST_28  HN2   N2   C4   C3      0.00   0.0  0
 SRS  Var_01    C19   C18  C17  C5     76.02  30.0  1
 SRS  Var_02    C8    C7   N3   C6    136.48  30.0  1
 SRS  Var_03    C9    C8   C7   N3    -71.86  30.0  1
 SRS  Var_04    C10   C9   C8   C7     84.18  30.0  1
 SRS  Var_05    C11   C10  C9   C8   -162.78  30.0  1
 SRS  Var_06    C12   C11  C10  C9    168.26  30.0  1
 SRS  Var_07    N4    C12  C11  C10   -54.80  30.0  1
 SRS  Var_08    C19   N4   C12  C11   -29.74  30.0  1
 SRS  Var_09    C3    C2   S1   N5    -63.16  30.0  3
 SRS  Var_10    C15   C14  C13  C3    177.66  30.0  3
 SRS  Var_11    H261  C26  S1   N5     59.85  30.0  3
 SRS  Var_12    H151  C15  C14  C13  -178.35  30.0  3
 SRS  Var_13    H161  C16  C14  C13   -58.56  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
 SRS  chir_01  C3  C2  C4  C13  positiv
 SRS  chir_02  C5  N2  C6  C17  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
 SRS  plan-1  C12  0.020
 SRS  plan-1  N4   0.020
 SRS  plan-1  C17  0.020
 SRS  plan-1  C18  0.020
 SRS  plan-1  C19  0.020
 SRS  plan-1  C20  0.020
 SRS  plan-1  C21  0.020
 SRS  plan-1  C22  0.020
 SRS  plan-1  C23  0.020
 SRS  plan-1  C24  0.020
 SRS  plan-1  C25  0.020
 SRS  plan-1  H19  0.020
 SRS  plan-1  H22  0.020
 SRS  plan-1  H23  0.020
 SRS  plan-1  H24  0.020
 SRS  plan-1  H25  0.020
 SRS  plan-2  C3   0.020
 SRS  plan-2  C4   0.020
 SRS  plan-2  O3   0.020
 SRS  plan-2  N2   0.020
 SRS  plan-2  C5   0.020
 SRS  plan-2  HN2  0.020
 SRS  plan-3  C5   0.020
 SRS  plan-3  C6   0.020
 SRS  plan-3  O4   0.020
 SRS  plan-3  N3   0.020
 SRS  plan-3  C7   0.020
 SRS  plan-3  HN3  0.020

