# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 15:41:37 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(C)/C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
#
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
 4SL  4SL  N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide  peptide  77  34  .  2022-07-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4SL
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
 4SL  C4   C  CR16  0  -0.302  -0.9287  37.9725  19.6005
 4SL  C5   C  CR6   0   0.154  -2.3257  37.9713  19.5385
 4SL  C6   C  CR16  0  -0.321  -3.0052  38.9062  20.3167
 4SL  C7   C  CT    0  -0.180  -3.0497  36.9771  18.6277
 4SL  C8   C  CH1   0  -0.145  -2.6569  37.3393  17.1622
 4SL  C9   C  C     0   0.555  -3.1991  36.3203  16.1586
 4SL  C3   C  CR16  0  -0.242  -0.2417  38.8641  20.4093
 4SL  O19  O  O     0  -0.477  -4.3545  36.3339  15.7658
 4SL  N17  N  NH1   0  -0.591  -3.1301  38.6531  16.8058
 4SL  C18  C  CH3   0  -0.532  -2.5794  39.1445  15.5583
 4SL  C15  C  CH3   0  -0.652  -2.5723  35.5580  18.9680
 4SL  C16  C  CH3   0  -0.662  -4.5654  37.0211  18.8239
 4SL  C2   C  CR16  0  -0.272  -0.9362  39.7867  21.1824
 4SL  C1   C  CR16  0  -0.237  -2.3205  39.8031  21.1306
 4SL  N10  N  NH1   0  -0.630  -2.2889  35.4171  15.7485
 4SL  C11  C  CH1   0  -0.176  -2.6014  34.2849  14.9088
 4SL  C20  C  CT    0  -0.083  -1.9100  34.3684  13.5197
 4SL  C22  C  CH3   0  -0.649  -0.3840  34.3187  13.6029
 4SL  C23  C  CH3   0  -0.645  -2.3277  35.6926  12.8732
 4SL  C21  C  CH3   0  -0.665  -2.4068  33.2198  12.6407
 4SL  C12  C  C     0   0.604  -2.2311  33.0351  15.7151
 4SL  O24  O  O     0  -0.503  -1.1394  33.0023  16.2710
 4SL  C14  C  CH1   0  -0.109  -2.7495  30.8702  16.6294
 4SL  O30  O  O     0  -0.439  -1.4332  28.1920  13.4008
 4SL  C29  C  C     0   0.519  -1.7921  29.0142  14.2118
 4SL  O31  O  OH1   0  -0.589  -1.1589  30.1645  14.3890
 4SL  C28  C  CH3   0  -0.700  -3.7626  27.5666  14.7556
 4SL  C26  C  C1    0  -0.222  -3.3636  29.6057  16.0843
 4SL  C32  C  CH1   0  -0.248  -3.0792  31.0636  18.1243
 4SL  C34  C  CH3   0  -0.677  -4.5537  31.3157  18.4234
 4SL  C33  C  CH3   0  -0.658  -2.5443  29.8808  18.9269
 4SL  N13  N  NT    0  -0.464  -3.1299  32.0375  15.8256
 4SL  C25  C  CH3   0  -0.567  -4.4684  32.1061  15.2564
 4SL  H1   H  HCR6  0   0.248  -0.3552  37.2692  19.0089
 4SL  H3   H  HCR6  0   0.255  -4.0853  38.9507  20.3007
 4SL  H5   H  HCH1  0   0.225  -1.5545  37.2833  17.1129
 4SL  H6   H  HCR6  0   0.254   0.8403  38.8376  20.4357
 4SL  H32  H  HNH1  0   0.358  -2.8862  39.2985  17.5463
 4SL  H34  H  HCH3  0   0.240  -2.8365  40.1962  15.4401
 4SL  H35  H  HCH3  0   0.197  -1.4862  39.0552  15.4883
 4SL  H36  H  HCH3  0   0.227  -3.0095  38.6103  14.7095
 4SL  H37  H  HCH3  0   0.247  -2.7264  35.3572  20.0288
 4SL  H38  H  HCH3  0   0.231  -3.1317  34.8056  18.4100
 4SL  H39  H  HCH3  0   0.232  -1.5146  35.4049  18.7524
 4SL  H40  H  HCH3  0   0.230  -4.8217  36.8171  19.8647
 4SL  H41  H  HCH3  0   0.233  -4.9963  37.9827  18.5490
 4SL  H42  H  HCH3  0   0.246  -5.0483  36.2600  18.2147
 4SL  H43  H  HCR6  0   0.254  -0.4012  40.4840  21.8140
 4SL  H44  H  HCR6  0   0.254  -2.8798  40.5171  21.7216
 4SL  H31  H  HNH1  0   0.394  -1.3664  35.4455  16.1529
 4SL  H4   H  HCH1  0   0.273  -3.6720  34.3344  14.7202
 4SL  H22  H  HCH3  0   0.222   0.0200  35.0789  14.2740
 4SL  H23  H  HCH3  0   0.232  -0.0129  33.3482  13.9291
 4SL  H24  H  HCH3  0   0.227   0.0364  34.5138  12.6142
 4SL  H25  H  HCH3  0   0.231  -1.9101  36.5507  13.4010
 4SL  H26  H  HCH3  0   0.233  -1.9706  35.7342  11.8427
 4SL  H27  H  HCH3  0   0.226  -3.4134  35.8050  12.8529
 4SL  H28  H  HCH3  0   0.236  -2.1570  32.2420  13.0549
 4SL  H29  H  HCH3  0   0.228  -3.4883  33.2652  12.4969
 4SL  H30  H  HCH3  0   0.238  -1.9473  33.2815  11.6528
 4SL  H2   H  HCH1  0   0.279  -1.6671  30.7910  16.5660
 4SL  H7   H  HOH1  0   0.484  -0.3874  30.2048  13.8040
 4SL  H8   H  HCH3  0   0.244  -4.6093  27.4618  15.4309
 4SL  H9   H  HCH3  0   0.246  -4.1463  27.5894  13.7346
 4SL  H10  H  HCH3  0   0.246  -3.1466  26.6711  14.8451
 4SL  H11  H  H     0   0.265  -4.2560  29.2746  16.6077
 4SL  H12  H  HCH1  0   0.241  -2.5251  31.9537  18.4387
 4SL  H13  H  HCH3  0   0.242  -4.6972  31.4528  19.4960
 4SL  H14  H  HCH3  0   0.234  -4.9219  32.2169  17.9327
 4SL  H15  H  HCH3  0   0.224  -5.1914  30.4829  18.1185
 4SL  H16  H  HCH3  0   0.236  -2.6912  30.0416  19.9956
 4SL  H17  H  HCH3  0   0.222  -3.0504  28.9487  18.6653
 4SL  H18  H  HCH3  0   0.231  -1.4759  29.7358  18.7562
 4SL  H19  H  HCH3  0   0.274  -5.0519  31.2582  15.6003
 4SL  H20  H  HCH3  0   0.253  -5.0000  33.0030  15.5726
 4SL  H21  H  HCH3  0   0.264  -4.4582  32.0664  14.1678
 4SL  C27  C  C     0  -0.054  -2.9811  28.8076  15.0793

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
 4SL  C21  C20  single    1.529  0.020  1.529
 4SL  C23  C20  single    1.532  0.020  1.532
 4SL  O30  C29  double    1.209  0.020  1.209
 4SL  C20  C22  single    1.529  0.020  1.529
 4SL  C20  C11  single    1.554  0.020  1.554
 4SL  C29  O31  single    1.325  0.020  1.325
 4SL  C29  C27  single    1.486  0.020  1.486
 4SL  C28  C27  single    1.502  0.020  1.502
 4SL  C11  C12  single    1.533  0.020  1.533
 4SL  C11  N10  single    1.444  0.020  1.444
 4SL  C27  C26  double    1.339  0.020  1.339
 4SL  C25  N13  single    1.456  0.020  1.456
 4SL  C12  N13  single    1.347  0.020  1.347
 4SL  C12  O24  double    1.226  0.020  1.226
 4SL  C18  N17  single    1.449  0.020  1.449
 4SL  N10  C9   single    1.346  0.020  1.346
 4SL  N13  C14  single    1.467  0.020  1.467
 4SL  C26  C14  single    1.508  0.020  1.508
 4SL  O19  C9   double    1.220  0.020  1.220
 4SL  C9   C8   single    1.530  0.020  1.530
 4SL  C14  C32  single    1.543  0.020  1.543
 4SL  N17  C8   single    1.441  0.020  1.441
 4SL  C8   C7   single    1.560  0.020  1.560
 4SL  C32  C34  single    1.526  0.020  1.526
 4SL  C32  C33  single    1.526  0.020  1.526
 4SL  C7   C15  single    1.535  0.020  1.535
 4SL  C7   C16  single    1.529  0.020  1.529
 4SL  C7   C5   single    1.530  0.020  1.530
 4SL  C4   C5   aromatic  1.398  0.020  1.398
 4SL  C4   C3   aromatic  1.386  0.020  1.386
 4SL  C5   C6   aromatic  1.393  0.020  1.393
 4SL  C3   C2   aromatic  1.390  0.020  1.390
 4SL  C6   C1   aromatic  1.391  0.020  1.391
 4SL  C2   C1   aromatic  1.385  0.020  1.385
 4SL  C4   H1   single    0.930  0.020  1.080
 4SL  C14  H2   single    0.970  0.020  1.090
 4SL  C6   H3   single    0.930  0.020  1.080
 4SL  C11  H4   single    0.970  0.020  1.090
 4SL  C8   H5   single    0.970  0.020  1.090
 4SL  C3   H6   single    0.930  0.020  1.080
 4SL  O31  H7   single    0.850  0.020  0.980
 4SL  C28  H8   single    0.970  0.020  1.090
 4SL  C28  H9   single    0.970  0.020  1.090
 4SL  C28  H10  single    0.970  0.020  1.090
 4SL  C26  H11  single    0.930  0.020  1.080
 4SL  C32  H12  single    0.970  0.020  1.090
 4SL  C34  H13  single    0.970  0.020  1.090
 4SL  C34  H14  single    0.970  0.020  1.090
 4SL  C34  H15  single    0.970  0.020  1.090
 4SL  C33  H16  single    0.970  0.020  1.090
 4SL  C33  H17  single    0.970  0.020  1.090
 4SL  C33  H18  single    0.970  0.020  1.090
 4SL  C25  H19  single    0.970  0.020  1.090
 4SL  C25  H20  single    0.970  0.020  1.090
 4SL  C25  H21  single    0.970  0.020  1.090
 4SL  C22  H22  single    0.970  0.020  1.090
 4SL  C22  H23  single    0.970  0.020  1.090
 4SL  C22  H24  single    0.970  0.020  1.090
 4SL  C23  H25  single    0.970  0.020  1.090
 4SL  C23  H26  single    0.970  0.020  1.090
 4SL  C23  H27  single    0.970  0.020  1.090
 4SL  C21  H28  single    0.970  0.020  1.090
 4SL  C21  H29  single    0.970  0.020  1.090
 4SL  C21  H30  single    0.970  0.020  1.090
 4SL  N10  H31  single    0.860  0.020  1.020
 4SL  N17  H32  single    0.890  0.020  1.040
 4SL  C18  H34  single    0.970  0.020  1.090
 4SL  C18  H35  single    0.970  0.020  1.090
 4SL  C18  H36  single    0.970  0.020  1.090
 4SL  C15  H37  single    0.970  0.020  1.090
 4SL  C15  H38  single    0.970  0.020  1.090
 4SL  C15  H39  single    0.970  0.020  1.090
 4SL  C16  H40  single    0.970  0.020  1.090
 4SL  C16  H41  single    0.970  0.020  1.090
 4SL  C16  H42  single    0.970  0.020  1.090
 4SL  C2   H43  single    0.930  0.020  1.080
 4SL  C1   H44  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
 4SL  H1   C4   C3   118.29  3.000
 4SL  H1   C4   C5   120.27  3.000
 4SL  C3   C4   C5   121.44  3.000
 4SL  C7   C5   C6   122.52  3.000
 4SL  C6   C5   C4   117.51  3.000
 4SL  C7   C5   C4   119.97  3.000
 4SL  H3   C6   C1   118.28  3.000
 4SL  H3   C6   C5   120.43  3.000
 4SL  C1   C6   C5   121.29  3.000
 4SL  C16  C7   C15  107.84  3.000
 4SL  C16  C7   C8   111.32  3.000
 4SL  C15  C7   C8   110.16  3.000
 4SL  C16  C7   C5   111.95  3.000
 4SL  C15  C7   C5   108.75  3.000
 4SL  C8   C7   C5   106.81  3.000
 4SL  H5   C8   N17  111.27  3.000
 4SL  H5   C8   C9   106.90  3.000
 4SL  N17  C8   C9   109.19  3.000
 4SL  H5   C8   C7   106.34  3.000
 4SL  N17  C8   C7   111.18  3.000
 4SL  C9   C8   C7   111.87  3.000
 4SL  N10  C9   O19  123.34  3.000
 4SL  O19  C9   C8   122.64  3.000
 4SL  N10  C9   C8   114.02  3.000
 4SL  H6   C3   C2   120.14  3.000
 4SL  H6   C3   C4   119.59  3.000
 4SL  C2   C3   C4   120.27  3.000
 4SL  H32  N17  C18  108.79  3.000
 4SL  H32  N17  C8   108.74  3.000
 4SL  C18  N17  C8   113.40  3.000
 4SL  H36  C18  H35  107.62  3.000
 4SL  H36  C18  H34  107.17  3.000
 4SL  H35  C18  H34  107.84  3.000
 4SL  H36  C18  N17  110.72  3.000
 4SL  H35  C18  N17  113.90  3.000
 4SL  H34  C18  N17  109.33  3.000
 4SL  H39  C15  H38  107.42  3.000
 4SL  H39  C15  H37  107.68  3.000
 4SL  H38  C15  H37  107.34  3.000
 4SL  H39  C15  C7   112.80  3.000
 4SL  H38  C15  C7   111.38  3.000
 4SL  H37  C15  C7   109.99  3.000
 4SL  H42  C16  H41  107.50  3.000
 4SL  H42  C16  H40  107.40  3.000
 4SL  H41  C16  H40  108.24  3.000
 4SL  H42  C16  C7   110.36  3.000
 4SL  H41  C16  C7   112.66  3.000
 4SL  H40  C16  C7   110.48  3.000
 4SL  H43  C2   C1   120.54  3.000
 4SL  H43  C2   C3   120.36  3.000
 4SL  C1   C2   C3   119.10  3.000
 4SL  H44  C1   C2   120.24  3.000
 4SL  H44  C1   C6   119.36  3.000
 4SL  C2   C1   C6   120.40  3.000
 4SL  H31  N10  C11  116.98  3.000
 4SL  H31  N10  C9   118.55  3.000
 4SL  C11  N10  C9   123.84  3.000
 4SL  H4   C11  C12  111.47  3.000
 4SL  H4   C11  C20  106.28  3.000
 4SL  C12  C11  C20  113.99  3.000
 4SL  H4   C11  N10  106.14  3.000
 4SL  C12  C11  N10  106.33  3.000
 4SL  C20  C11  N10  112.42  3.000
 4SL  C21  C20  C23  108.55  3.000
 4SL  C23  C20  C22  108.86  3.000
 4SL  C21  C20  C22  109.34  3.000
 4SL  C22  C20  C11  113.18  3.000
 4SL  C23  C20  C11  107.61  3.000
 4SL  C21  C20  C11  109.20  3.000
 4SL  H24  C22  H23  107.41  3.000
 4SL  H24  C22  H22  106.84  3.000
 4SL  H23  C22  H22  108.08  3.000
 4SL  H24  C22  C20  109.21  3.000
 4SL  H23  C22  C20  112.67  3.000
 4SL  H22  C22  C20  112.35  3.000
 4SL  H27  C23  H26  107.69  3.000
 4SL  H27  C23  H25  107.98  3.000
 4SL  H26  C23  H25  107.56  3.000
 4SL  H27  C23  C20  111.60  3.000
 4SL  H26  C23  C20  110.02  3.000
 4SL  H25  C23  C20  111.81  3.000
 4SL  H30  C21  H29  107.18  3.000
 4SL  H30  C21  H28  107.33  3.000
 4SL  H29  C21  H28  108.30  3.000
 4SL  H30  C21  C20  109.94  3.000
 4SL  H29  C21  C20  111.48  3.000
 4SL  H28  C21  C20  112.37  3.000
 4SL  N13  C12  O24  122.50  3.000
 4SL  O24  C12  C11  118.40  3.000
 4SL  N13  C12  C11  119.06  3.000
 4SL  H2   C14  N13  106.50  3.000
 4SL  H2   C14  C32  106.16  3.000
 4SL  N13  C14  C32  112.06  3.000
 4SL  H2   C14  C26  108.87  3.000
 4SL  C32  C14  C26  111.62  3.000
 4SL  N13  C14  C26  111.31  3.000
 4SL  C27  C29  O31  115.15  3.000
 4SL  C27  C29  O30  122.30  3.000
 4SL  O31  C29  O30  122.55  3.000
 4SL  H7   O31  C29  109.63  3.000
 4SL  H10  C28  H9   107.01  3.000
 4SL  H10  C28  H8   108.03  3.000
 4SL  H9   C28  H8   108.01  3.000
 4SL  H10  C28  C27  111.52  3.000
 4SL  H9   C28  C27  111.56  3.000
 4SL  H8   C28  C27  110.54  3.000
 4SL  H11  C26  C27  114.50  3.000
 4SL  H11  C26  C14  114.58  3.000
 4SL  C27  C26  C14  130.91  3.000
 4SL  H12  C32  C33  107.56  3.000
 4SL  H12  C32  C34  107.37  3.000
 4SL  C33  C32  C34  111.33  3.000
 4SL  H12  C32  C14  105.78  3.000
 4SL  C33  C32  C14  109.72  3.000
 4SL  C34  C32  C14  114.66  3.000
 4SL  H15  C34  H14  107.91  3.000
 4SL  H15  C34  H13  107.07  3.000
 4SL  H14  C34  H13  107.11  3.000
 4SL  H15  C34  C32  112.55  3.000
 4SL  H14  C34  C32  112.01  3.000
 4SL  H13  C34  C32  109.92  3.000
 4SL  H18  C33  H17  107.62  3.000
 4SL  H18  C33  H16  107.74  3.000
 4SL  H17  C33  H16  107.34  3.000
 4SL  H18  C33  C32  111.33  3.000
 4SL  H17  C33  C32  111.90  3.000
 4SL  H16  C33  C32  110.72  3.000
 4SL  C25  N13  C14  119.33  3.000
 4SL  C14  N13  C12  117.45  3.000
 4SL  C25  N13  C12  123.11  3.000
 4SL  H21  C25  H20  108.94  3.000
 4SL  H21  C25  H19  107.05  3.000
 4SL  H20  C25  H19  106.79  3.000
 4SL  H21  C25  N13  112.35  3.000
 4SL  H20  C25  N13  111.96  3.000
 4SL  H19  C25  N13  109.49  3.000
 4SL  C26  C27  C28  120.37  3.000
 4SL  C26  C27  C29  125.71  3.000
 4SL  C28  C27  C29  113.92  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
 4SL  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 4SL  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 4SL  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 4SL  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 4SL  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 4SL  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 4SL  CONST_07  C3   C4   C5   C7    180.00   0.0  0
 4SL  CONST_08  C1   C6   C5   C7    180.00   0.0  0
 4SL  CONST_09  H3   C6   C5   C4    180.00   0.0  0
 4SL  CONST_10  H43  C2   C3   C4    180.00   0.0  0
 4SL  CONST_11  H6   C3   C4   C5    180.00   0.0  0
 4SL  CONST_12  H44  C1   C6   C5    180.00   0.0  0
 4SL  CONST_13  H1   C4   C5   C6    180.00   0.0  0
 4SL  CONST_14  C11  N10  C9   C8    180.00   0.0  0
 4SL  CONST_15  C11  N10  C9   O19     0.00   0.0  0
 4SL  CONST_16  C25  N13  C12  C11     0.00   0.0  0
 4SL  CONST_17  C14  N13  C12  C11   180.00   0.0  0
 4SL  CONST_18  C25  N13  C12  O24   180.00   0.0  0
 4SL  CONST_19  C14  N13  C12  O24     0.00   0.0  0
 4SL  CONST_20  H31  N10  C9   C8      0.00   0.0  0
 4SL  CONST_21  H7   O31  C29  O30     0.00   0.0  0
 4SL  Var_01    C8   C7   C5   C4    -64.69  30.0  3
 4SL  Var_02    H37  C15  C7   C5     55.64  30.0  3
 4SL  Var_03    H40  C16  C7   C5    -57.57  30.0  3
 4SL  Var_04    C29  C27  C26  C14    -0.68   0.0  2
 4SL  Var_05    H34  C18  N17  C8   -170.12  30.0  3
 4SL  Var_06    H28  C21  C20  C11   -61.93  30.0  3
 4SL  Var_07    H25  C23  C20  C11    67.94  30.0  3
 4SL  Var_08    H22  C22  C20  C11   -54.22  30.0  3
 4SL  Var_09    H19  C25  N13  C12  -171.51  30.0  3
 4SL  Var_10    H13  C34  C32  C14  -179.32  30.0  3
 4SL  Var_11    H16  C33  C32  C14   175.06  30.0  3
 4SL  Var_12    H8   C28  C27  C29   179.16  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
 4SL  chir_01  C8   C9   N17  C7   negativ
 4SL  chir_02  C11  N10  C12  C20  positiv
 4SL  chir_03  C14  N13  C26  C32  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
 4SL  plan-1  C4   0.020
 4SL  plan-1  C5   0.020
 4SL  plan-1  C6   0.020
 4SL  plan-1  C7   0.020
 4SL  plan-1  C3   0.020
 4SL  plan-1  C2   0.020
 4SL  plan-1  C1   0.020
 4SL  plan-1  H1   0.020
 4SL  plan-1  H3   0.020
 4SL  plan-1  H6   0.020
 4SL  plan-1  H43  0.020
 4SL  plan-1  H44  0.020
 4SL  plan-2  C8   0.020
 4SL  plan-2  C9   0.020
 4SL  plan-2  O19  0.020
 4SL  plan-2  N10  0.020
 4SL  plan-2  C11  0.020
 4SL  plan-2  H31  0.020
 4SL  plan-3  C11  0.020
 4SL  plan-3  C12  0.020
 4SL  plan-3  O24  0.020
 4SL  plan-3  C14  0.020
 4SL  plan-3  N13  0.020
 4SL  plan-3  C25  0.020
 4SL  plan-4  O30  0.020
 4SL  plan-4  C29  0.020
 4SL  plan-4  O31  0.020
 4SL  plan-4  H7   0.020
 4SL  plan-4  C27  0.020
 4SL  plan-5  C14  0.020
 4SL  plan-5  C29  0.020
 4SL  plan-5  C28  0.020
 4SL  plan-5  C26  0.020
 4SL  plan-5  H11  0.020
 4SL  plan-5  C27  0.020

