# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:53:36 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (2S)-2-[(3S)-3-{[(6-chloronaphthalen-2-yl)sulfonyl]amino}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-{2-[(methylsulfonyl)amino]ethyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(CCN[S](C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
#
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
 GSJ  GSJ  (2S)-2-[(3S)-3-{[(6-chloronaphthalen-2-yl)sulfonyl]amino}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-{2-[(methylsulfonyl)amino]ethyl}propanamide  ligand  67  36  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GSJ
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
 GSJ  C23   C   CH3   0  -0.803   4.7392  -7.2545  -6.3841
 GSJ  S2    S   S     0   1.343   5.1147  -6.8163  -4.7010
 GSJ  O5    O   OS    0  -0.673   5.3495  -8.0445  -3.9563
 GSJ  O6    O   OS    0  -0.671   6.1395  -5.7842  -4.7202
 GSJ  N4    N   NC1   0  -0.726   3.7653  -6.1165  -4.0687
 GSJ  C22   C   CH2   0  -0.293   2.5594  -6.9171  -3.8878
 GSJ  C11   C   CH2   0  -0.340   1.5355  -6.1722  -3.0405
 GSJ  N3    N   NT    0  -0.467   1.1357  -4.8789  -3.5814
 GSJ  C19   C   CH1   0  -0.150  -0.1004  -4.8307  -4.3815
 GSJ  C20   C   CH3   0  -0.647  -1.3305  -4.8893  -3.4817
 GSJ  C21   C   CH3   0  -0.666  -0.1302  -5.9006  -5.4635
 GSJ  C18   C   C     0   0.561   1.6903  -3.7673  -3.0321
 GSJ  O4    O   O     0  -0.473   2.5693  -3.8172  -2.1878
 GSJ  C16   C   CH1   0  -0.219   1.2484  -2.3915  -3.5570
 GSJ  C17   C   CH3   0  -0.681   1.9597  -2.0873  -4.8734
 GSJ  N2    N   NR5   0  -0.461   1.5297  -1.4005  -2.5500
 GSJ  C15   C   CR5   0   0.577   0.7300  -1.2697  -1.4798
 GSJ  O3    O   O     0  -0.454  -0.2646  -1.9277  -1.2383
 GSJ  C12   C   CR15  0  -0.239   1.2946  -0.1363  -0.6289
 GSJ  C13   C   CH2   0  -0.467   2.7642  -0.1188  -1.0336
 GSJ  C14   C   CH2   0  -0.270   2.7342  -0.5874  -2.4880
 GSJ  N1    N   NC1   0  -0.723   1.0861  -0.3007   0.7903
 GSJ  S1    S   S     0   1.369  -0.1513   0.4499   1.5697
 GSJ  O2    O   OS    0  -0.650  -0.1368   1.8396   1.1437
 GSJ  O1    O   OS    0  -0.654   0.0107   0.1108   2.9730
 GSJ  C6    C   CR6   0  -0.172  -1.6600  -0.2781   1.0034
 GSJ  C7    C   CR16  0  -0.227  -2.0110  -1.5580   1.4826
 GSJ  C8    C   CR16  0  -0.302  -3.1419  -2.1594   1.0177
 GSJ  C9    C   CR66  0   0.128  -3.9642  -1.5158   0.0618
 GSJ  C10   C   CR16  0  -0.269  -5.1353  -2.1283  -0.4345
 GSJ  C4    C   CR66  0   0.141  -3.6033  -0.2267  -0.4027
 GSJ  C5    C   CR16  0  -0.295  -2.4292   0.3832   0.0901
 GSJ  C3    C   CR16  0  -0.311  -4.4290   0.4186  -1.3507
 GSJ  C2    C   CR16  0  -0.212  -5.5592  -0.1862  -1.8241
 GSJ  C1    C   CR6   0  -0.040  -5.9017  -1.4694  -1.3541
 GSJ  CL1   CL  CL    0  -0.116  -7.3360  -2.2163  -1.9696
 GSJ  H231  H   HCH3  0   0.308   5.6282  -7.7078  -6.8197
 GSJ  H232  H   HCH3  0   0.290   3.9188  -7.9684  -6.4073
 GSJ  H233  H   HCH3  0   0.292   4.4746  -6.3557  -6.9367
 GSJ  H4    H   HNC1  0   0.401   3.5978  -5.2038  -4.4782
 GSJ  H221  H   HCH2  0   0.243   2.1185  -7.2102  -4.8438
 GSJ  H222  H   HCH2  0   0.275   2.8238  -7.8308  -3.3573
 GSJ  H111  H   HCH2  0   0.271   0.6554  -6.8093  -2.9504
 GSJ  H112  H   HCH2  0   0.276   1.9294  -6.0351  -2.0359
 GSJ  H19   H   HCH1  0   0.265  -0.1114  -3.8804  -4.9117
 GSJ  H201  H   HCH3  0   0.237  -2.2395  -4.8027  -4.0774
 GSJ  H202  H   HCH3  0   0.230  -1.3831  -5.8338  -2.9375
 GSJ  H203  H   HCH3  0   0.241  -1.3207  -4.0769  -2.7540
 GSJ  H211  H   HCH3  0   0.239   0.7421  -5.8344  -6.1139
 GSJ  H212  H   HCH3  0   0.255  -1.0150  -5.7515  -6.0819
 GSJ  H213  H   HCH3  0   0.232  -0.1875  -6.9120  -5.0597
 GSJ  H16   H   HCH1  0   0.282   0.1721  -2.3629  -3.7288
 GSJ  H171  H   HCH3  0   0.259   1.6743  -2.8109  -5.6363
 GSJ  H172  H   HCH3  0   0.263   1.6861  -1.0977  -5.2377
 GSJ  H173  H   HCH3  0   0.248   3.0432  -2.1299  -4.7677
 GSJ  H141  H   HCH2  0   0.249   2.6726   0.2550  -3.1816
 GSJ  H142  H   HCH2  0   0.262   3.6187  -1.1685  -2.7435
 GSJ  H12   H   HCR5  0   0.310   0.8150   0.7938  -0.9492
 GSJ  H131  H   HCH2  0   0.258   3.3172  -0.8365  -0.4242
 GSJ  H132  H   HCH2  0   0.271   3.2262   0.8584  -0.9147
 GSJ  H1    H   HNC1  0   0.417   1.2976  -1.2193   1.1645
 GSJ  H7    H   HCR6  0   0.281  -1.3916  -2.0623   2.2122
 GSJ  H5    H   HCR6  0   0.284  -2.1603   1.3678  -0.2695
 GSJ  H8    H   HCR6  0   0.269  -3.4199  -3.1413   1.3790
 GSJ  H10   H   HCR6  0   0.284  -5.4114  -3.1138  -0.0830
 GSJ  H3    H   HCR6  0   0.274  -4.1583   1.4048  -1.7060
 GSJ  H2    H   HCR6  0   0.287  -6.1869   0.3102  -2.5511

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
 GSJ  C23  H231  single    0.970  0.020  1.090
 GSJ  C23  H232  single    0.970  0.020  1.090
 GSJ  C23  H233  single    0.970  0.020  1.090
 GSJ  C23  S2    single    1.779  0.020  1.779
 GSJ  S2   O5    double    1.455  0.020  1.455
 GSJ  S2   O6    double    1.455  0.020  1.455
 GSJ  S2   N4    single    1.646  0.020  1.646
 GSJ  N4   H4    single    0.890  0.020  1.040
 GSJ  N4   C22   single    1.459  0.020  1.459
 GSJ  C22  H221  single    0.970  0.020  1.090
 GSJ  C22  H222  single    0.970  0.020  1.090
 GSJ  C22  C11   single    1.523  0.020  1.523
 GSJ  C11  H111  single    0.970  0.020  1.090
 GSJ  C11  H112  single    0.970  0.020  1.090
 GSJ  C11  N3    single    1.458  0.020  1.458
 GSJ  N3   C19   single    1.473  0.020  1.473
 GSJ  N3   C18   single    1.358  0.020  1.358
 GSJ  C19  H19   single    0.970  0.020  1.090
 GSJ  C19  C20   single    1.525  0.020  1.525
 GSJ  C19  C21   single    1.522  0.020  1.522
 GSJ  C20  H201  single    0.970  0.020  1.090
 GSJ  C20  H202  single    0.970  0.020  1.090
 GSJ  C20  H203  single    0.970  0.020  1.090
 GSJ  C21  H211  single    0.970  0.020  1.090
 GSJ  C21  H212  single    0.970  0.020  1.090
 GSJ  C21  H213  single    0.970  0.020  1.090
 GSJ  C18  O4    double    1.220  0.020  1.220
 GSJ  C18  C16   single    1.537  0.020  1.537
 GSJ  C16  C17   single    1.527  0.020  1.527
 GSJ  C16  N2    single    1.441  0.020  1.441
 GSJ  C16  H16   single    0.970  0.020  1.090
 GSJ  C17  H171  single    0.970  0.020  1.090
 GSJ  C17  H172  single    0.970  0.020  1.090
 GSJ  C17  H173  single    0.970  0.020  1.090
 GSJ  N2   C15   single    1.342  0.020  1.342
 GSJ  N2   C14   single    1.455  0.020  1.455
 GSJ  C15  O3    double    1.217  0.020  1.217
 GSJ  C15  C12   single    1.526  0.020  1.526
 GSJ  C12  C13   single    1.524  0.020  1.524
 GSJ  C12  N1    single    1.444  0.020  1.444
 GSJ  C12  H12   single    0.970  0.020  1.090
 GSJ  C13  C14   single    1.528  0.020  1.528
 GSJ  C13  H131  single    0.970  0.020  1.090
 GSJ  C13  H132  single    0.970  0.020  1.090
 GSJ  C14  H141  single    0.970  0.020  1.090
 GSJ  C14  H142  single    0.970  0.020  1.090
 GSJ  N1   S1    single    1.644  0.020  1.644
 GSJ  N1   H1    single    0.890  0.020  1.040
 GSJ  S1   O2    double    1.454  0.020  1.454
 GSJ  S1   O1    double    1.453  0.020  1.453
 GSJ  S1   C6    single    1.768  0.020  1.768
 GSJ  C6   C7    aromatic  1.411  0.020  1.411
 GSJ  C6   C5    aromatic  1.365  0.020  1.365
 GSJ  C7   C8    aromatic  1.363  0.020  1.363
 GSJ  C7   H7    single    0.930  0.020  1.080
 GSJ  C8   C9    aromatic  1.416  0.020  1.416
 GSJ  C8   H8    single    0.930  0.020  1.080
 GSJ  C9   C10   aromatic  1.412  0.020  1.412
 GSJ  C9   C4    aromatic  1.417  0.020  1.417
 GSJ  C10  C1    aromatic  1.366  0.020  1.366
 GSJ  C10  H10   single    0.930  0.020  1.080
 GSJ  C4   C5    aromatic  1.412  0.020  1.412
 GSJ  C4   C3    aromatic  1.413  0.020  1.413
 GSJ  C5   H5    single    0.930  0.020  1.080
 GSJ  C3   C2    aromatic  1.366  0.020  1.366
 GSJ  C3   H3    single    0.930  0.020  1.080
 GSJ  C2   C1    aromatic  1.409  0.020  1.409
 GSJ  C2   H2    single    0.930  0.020  1.080
 GSJ  C1   CL1   single    1.730  0.020  1.730

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
 GSJ  H233  C23  H232  110.37  3.000
 GSJ  H233  C23  H231  109.84  3.000
 GSJ  H232  C23  H231  109.51  3.000
 GSJ  H233  C23  S2    109.17  3.000
 GSJ  H232  C23  S2    109.93  3.000
 GSJ  H231  C23  S2    107.98  3.000
 GSJ  N4    S2   O6    106.31  3.000
 GSJ  N4    S2   O5    107.12  3.000
 GSJ  O6    S2   O5    119.46  3.000
 GSJ  N4    S2   C23   107.16  3.000
 GSJ  O6    S2   C23   108.12  3.000
 GSJ  O5    S2   C23   108.07  3.000
 GSJ  H4    N4   C22   114.04  3.000
 GSJ  C22   N4   S2    119.47  3.000
 GSJ  H4    N4   S2    111.27  3.000
 GSJ  H222  C22  H221  107.40  3.000
 GSJ  H222  C22  C11   107.60  3.000
 GSJ  H221  C22  C11   110.28  3.000
 GSJ  C11   C22  N4    110.87  3.000
 GSJ  H222  C22  N4    108.67  3.000
 GSJ  H221  C22  N4    111.86  3.000
 GSJ  H112  C11  H111  106.84  3.000
 GSJ  H112  C11  N3    109.28  3.000
 GSJ  H111  C11  N3    109.13  3.000
 GSJ  N3    C11  C22   114.31  3.000
 GSJ  H112  C11  C22   109.39  3.000
 GSJ  H111  C11  C22   107.62  3.000
 GSJ  C18   N3   C19   122.37  3.000
 GSJ  C18   N3   C11   117.65  3.000
 GSJ  C19   N3   C11   117.43  3.000
 GSJ  H19   C19  C21   105.50  3.000
 GSJ  C21   C19  C20   112.12  3.000
 GSJ  H19   C19  C20   108.23  3.000
 GSJ  C21   C19  N3    112.31  3.000
 GSJ  C20   C19  N3    110.79  3.000
 GSJ  H19   C19  N3    107.56  3.000
 GSJ  H203  C20  H202  108.20  3.000
 GSJ  H203  C20  H201  108.23  3.000
 GSJ  H202  C20  H201  107.52  3.000
 GSJ  H203  C20  C19   110.97  3.000
 GSJ  H202  C20  C19   111.49  3.000
 GSJ  H201  C20  C19   110.31  3.000
 GSJ  H213  C21  H212  107.12  3.000
 GSJ  H213  C21  H211  108.62  3.000
 GSJ  H212  C21  H211  107.63  3.000
 GSJ  H213  C21  C19   112.93  3.000
 GSJ  H212  C21  C19   108.86  3.000
 GSJ  H211  C21  C19   111.46  3.000
 GSJ  C16   C18  O4    118.69  3.000
 GSJ  C16   C18  N3    118.49  3.000
 GSJ  O4    C18  N3    122.72  3.000
 GSJ  H16   C16  N2    106.55  3.000
 GSJ  H16   C16  C17   108.59  3.000
 GSJ  N2    C16  C17   112.00  3.000
 GSJ  H16   C16  C18   111.16  3.000
 GSJ  N2    C16  C18   108.71  3.000
 GSJ  C17   C16  C18   109.80  3.000
 GSJ  H173  C17  H172  108.52  3.000
 GSJ  H173  C17  H171  107.61  3.000
 GSJ  H172  C17  H171  107.66  3.000
 GSJ  H173  C17  C16   111.83  3.000
 GSJ  H172  C17  C16   110.63  3.000
 GSJ  H171  C17  C16   110.45  3.000
 GSJ  C14   N2   C15   113.88  3.000
 GSJ  C14   N2   C16   125.17  3.000
 GSJ  C15   N2   C16   120.53  3.000
 GSJ  C12   C15  O3    126.41  3.000
 GSJ  C12   C15  N2    107.25  3.000
 GSJ  O3    C15  N2    126.34  3.000
 GSJ  H12   C12  N1    108.73  3.000
 GSJ  H12   C12  C13   109.57  3.000
 GSJ  N1    C12  C13   113.67  3.000
 GSJ  H12   C12  C15   107.82  3.000
 GSJ  N1    C12  C15   114.22  3.000
 GSJ  C13   C12  C15   102.55  3.000
 GSJ  H132  C13  H131  108.33  3.000
 GSJ  H132  C13  C14   112.82  3.000
 GSJ  H131  C13  C14   109.85  3.000
 GSJ  H132  C13  C12   113.01  3.000
 GSJ  H131  C13  C12   109.42  3.000
 GSJ  C14   C13  C12   103.31  3.000
 GSJ  H142  C14  H141  107.95  3.000
 GSJ  H142  C14  C13   111.78  3.000
 GSJ  H141  C14  C13   111.64  3.000
 GSJ  H142  C14  N2    111.37  3.000
 GSJ  H141  C14  N2    110.93  3.000
 GSJ  C13   C14  N2    103.19  3.000
 GSJ  H1    N1   S1    113.30  3.000
 GSJ  H1    N1   C12   115.83  3.000
 GSJ  S1    N1   C12   121.52  3.000
 GSJ  C6    S1   O1    107.96  3.000
 GSJ  C6    S1   O2    107.95  3.000
 GSJ  O1    S1   O2    120.34  3.000
 GSJ  C6    S1   N1    107.60  3.000
 GSJ  O1    S1   N1    105.52  3.000
 GSJ  O2    S1   N1    106.86  3.000
 GSJ  C5    C6   C7    121.77  3.000
 GSJ  C5    C6   S1    119.72  3.000
 GSJ  C7    C6   S1    118.48  3.000
 GSJ  H7    C7   C8    119.97  3.000
 GSJ  H7    C7   C6    120.63  3.000
 GSJ  C8    C7   C6    119.40  3.000
 GSJ  H8    C8   C9    119.25  3.000
 GSJ  H8    C8   C7    119.97  3.000
 GSJ  C9    C8   C7    120.78  3.000
 GSJ  C4    C9   C10   119.39  3.000
 GSJ  C4    C9   C8    119.15  3.000
 GSJ  C10   C9   C8    121.46  3.000
 GSJ  H10   C10  C1    120.98  3.000
 GSJ  H10   C10  C9    119.51  3.000
 GSJ  C1    C10  C9    119.52  3.000
 GSJ  C3    C4   C5    121.52  3.000
 GSJ  C3    C4   C9    119.12  3.000
 GSJ  C5    C4   C9    119.36  3.000
 GSJ  H5    C5   C4    118.92  3.000
 GSJ  H5    C5   C6    121.54  3.000
 GSJ  C4    C5   C6    119.54  3.000
 GSJ  H3    C3   C2    119.75  3.000
 GSJ  H3    C3   C4    119.35  3.000
 GSJ  C2    C3   C4    120.90  3.000
 GSJ  H2    C2   C1    120.09  3.000
 GSJ  H2    C2   C3    120.66  3.000
 GSJ  C1    C2   C3    119.25  3.000
 GSJ  CL1   C1   C2    118.43  3.000
 GSJ  CL1   C1   C10   119.75  3.000
 GSJ  C2    C1   C10   121.83  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
 GSJ  CONST_01  C9    C8   C7   C6     0.00   0.0  0
 GSJ  CONST_02  C9    C4   C5   C6     0.00   0.0  0
 GSJ  CONST_03  C3    C4   C5   C6   180.00   0.0  0
 GSJ  CONST_04  C4    C5   C6   C7     0.00   0.0  0
 GSJ  CONST_05  C10   C9   C8   C7   180.00   0.0  0
 GSJ  CONST_06  C4    C9   C8   C7     0.00   0.0  0
 GSJ  CONST_07  C5    C6   C7   C8     0.00   0.0  0
 GSJ  CONST_08  C1    C10  C9   C8   180.00   0.0  0
 GSJ  CONST_09  C5    C4   C9   C8     0.00   0.0  0
 GSJ  CONST_10  C3    C4   C9   C8   180.00   0.0  0
 GSJ  CONST_11  C2    C1   C10  C9     0.00   0.0  0
 GSJ  CONST_12  C2    C3   C4   C9     0.00   0.0  0
 GSJ  CONST_13  C5    C4   C9   C10  180.00   0.0  0
 GSJ  CONST_14  C3    C4   C9   C10    0.00   0.0  0
 GSJ  CONST_15  C3    C2   C1   C10    0.00   0.0  0
 GSJ  CONST_16  C1    C10  C9   C4     0.00   0.0  0
 GSJ  CONST_17  C1    C2   C3   C4     0.00   0.0  0
 GSJ  CONST_18  C2    C3   C4   C5   180.00   0.0  0
 GSJ  CONST_19  C14   N2   C15  C12    0.00   0.0  0
 GSJ  CONST_20  C8    C7   C6   S1   180.00   0.0  0
 GSJ  CONST_21  C4    C5   C6   S1   180.00   0.0  0
 GSJ  CONST_22  CL1   C1   C10  C9   180.00   0.0  0
 GSJ  CONST_23  CL1   C1   C2   C3   180.00   0.0  0
 GSJ  CONST_24  C12   C15  N2   C16  180.00   0.0  0
 GSJ  CONST_25  C14   N2   C15  O3   180.00   0.0  0
 GSJ  CONST_26  H8    C8   C7   C6   180.00   0.0  0
 GSJ  CONST_27  H5    C5   C6   C7   180.00   0.0  0
 GSJ  CONST_28  H10   C10  C9   C8     0.00   0.0  0
 GSJ  CONST_29  H7    C7   C8   C9   180.00   0.0  0
 GSJ  CONST_30  H3    C3   C4   C9   180.00   0.0  0
 GSJ  CONST_31  H2    C2   C1   C10  180.00   0.0  0
 GSJ  CONST_32  O3    C15  N2   C16    0.00   0.0  0
 GSJ  CONST_33  O4    C18  N3   C11    0.00   0.0  0
 GSJ  CONST_34  C16   C18  N3   C11  180.00   0.0  0
 GSJ  CONST_35  O4    C18  N3   C19  180.00   0.0  0
 GSJ  Var_01    C12   C13  C14  N2   -26.77  30.0  1
 GSJ  Var_02    C13   C14  N2   C15   12.47  30.0  1
 GSJ  Var_03    C6    S1   N1   C12   68.12  30.0  3
 GSJ  Var_04    C7    C6   S1   N1    75.47  30.0  2
 GSJ  Var_05    C22   N4   S2   C23   66.07  30.0  3
 GSJ  Var_06    C11   C22  N4   S2   168.44  30.0  3
 GSJ  Var_07    N3    C11  C22  N4    57.88  30.0  3
 GSJ  Var_08    C19   N3   C11  C22   96.25  30.0  3
 GSJ  Var_09    C20   C19  N3   C11   76.39  30.0  3
 GSJ  Var_10    H231  C23  S2   O5   -65.56  30.0  3
 GSJ  Var_11    H201  C20  C19  N3   177.17  30.0  3
 GSJ  Var_12    H211  C21  C19  N3   -55.78  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
 GSJ  chir_01  C16  C18  C17  N2   positiv
 GSJ  chir_02  C12  N1   C13  C15  negativ

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
 GSJ  plan-1  S1   0.020
 GSJ  plan-1  C6   0.020
 GSJ  plan-1  C7   0.020
 GSJ  plan-1  C8   0.020
 GSJ  plan-1  C9   0.020
 GSJ  plan-1  C10  0.020
 GSJ  plan-1  C4   0.020
 GSJ  plan-1  C5   0.020
 GSJ  plan-1  C3   0.020
 GSJ  plan-1  C2   0.020
 GSJ  plan-1  C1   0.020
 GSJ  plan-1  CL1  0.020
 GSJ  plan-1  H7   0.020
 GSJ  plan-1  H5   0.020
 GSJ  plan-1  H8   0.020
 GSJ  plan-1  H10  0.020
 GSJ  plan-1  H3   0.020
 GSJ  plan-1  H2   0.020
 GSJ  plan-2  C11  0.020
 GSJ  plan-2  N3   0.020
 GSJ  plan-2  C19  0.020
 GSJ  plan-2  C18  0.020
 GSJ  plan-2  O4   0.020
 GSJ  plan-2  C16  0.020
 GSJ  plan-3  C16  0.020
 GSJ  plan-3  N2   0.020
 GSJ  plan-3  C15  0.020
 GSJ  plan-3  O3   0.020
 GSJ  plan-3  C12  0.020
 GSJ  plan-3  C14  0.020

