# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 09:06:05 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: benzyl N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(=O)OCc4ccccc4
#
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
 77B  77B  'benzyl N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate'  ligand  73  38  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_77B
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
 77B  C14   C  CR16  0  -0.238  -1.3683   3.0174  -0.2673
 77B  C13   C  CR16  0  -0.266  -1.9081   3.9608  -1.1346
 77B  C12   C  CR16  0  -0.240  -3.2523   3.9005  -1.4699
 77B  C11   C  CR16  0  -0.305  -4.0539   2.8964  -0.9407
 77B  C10   C  CR6   0   0.103  -3.5236   1.9500  -0.0711
 77B  C15   C  CR16  0  -0.290  -2.1703   2.0168   0.2605
 77B  C20   C  CR16  0  -0.241   1.9967   4.1434   1.5383
 77B  C19   C  CR16  0  -0.288   2.4969   3.6030   0.3636
 77B  C18   C  CR6   0   0.107   2.2417   4.2159  -0.8623
 77B  C17   C  CH2   0  -0.376   2.7816   3.6287  -2.1425
 77B  N3    N  NH1   0  -0.634   2.4111   2.2410  -2.3155
 77B  C2    C  CH1   0  -0.149   2.6074  -0.1346  -2.3188
 77B  O1    O  O2    0  -0.440   3.4675  -1.1921  -2.6496
 77B  C3    C  CH1   0  -0.154   2.9685  -1.1721  -1.3415
 77B  O4    O  O     0  -0.476   1.3580  -2.8465  -1.8756
 77B  O2    O  O     0  -0.482   4.4491   1.3183  -1.9273
 77B  C23   C  CR16  0  -0.310   1.4824   5.3797  -0.8871
 77B  C22   C  CR16  0  -0.236   0.9813   5.9249   0.2893
 77B  C21   C  CR16  0  -0.265   1.2354   5.3065   1.5042
 77B  N1    N  NH1   0  -0.644   1.7096  -2.3439   0.3037
 77B  C5    C  CH1   0  -0.200   0.6030  -3.1112   0.8068
 77B  O5    O  O     0  -0.472  -0.7407  -1.2815  -0.0128
 77B  C24   C  CH1   0  -0.271   0.7886  -3.4342   2.3047
 77B  C26   C  CH2   0  -0.433   1.1322  -2.2408   3.2025
 77B  C25   C  CH3   0  -0.655   1.8439  -4.5278   2.4588
 77B  C27   C  CH3   0  -0.684   0.1193  -1.1051   3.2244
 77B  N2    N  NR5   0  -0.484  -1.8441  -3.1400   0.5526
 77B  C7    C  CR15  0  -0.160  -3.0901  -2.5628   0.0797
 77B  C8    C  C     0   0.616  -3.4152  -1.2769   0.8112
 77B  O7    O  O2    0  -0.456  -3.9951  -0.4062  -0.0041
 77B  C9    C  CH2   0  -0.283  -4.4023   0.8751   0.4990
 77B  O6    O  O     0  -0.442  -3.2298  -1.1070   1.9869
 77B  C30   C  CH2   0  -0.482  -4.1280  -3.6566   0.3661
 77B  C29   C  CH2   0  -0.471  -3.3045  -4.9364   0.2821
 77B  C28   C  CH2   0  -0.288  -1.9958  -4.5367   0.9474
 77B  H14   H  HCR6  0   0.259  -0.3210   3.0718   0.0019
 77B  H13   H  HCR6  0   0.256  -1.2793   4.7391  -1.5454
 77B  H12   H  HCR6  0   0.256  -3.6795   4.6311  -2.1446
 77B  H11   H  HCR6  0   0.255  -5.1028   2.8504  -1.2090
 77B  H15   H  HCR6  0   0.256  -1.7377   1.2866   0.9337
 77B  H19   H  HCR6  0   0.249   3.0946   2.7002   0.4056
 77B  H171  H  HCH2  0   0.275   3.8693   3.6911  -2.1619
 77B  H172  H  HCH2  0   0.276   2.4146   4.1984  -2.9972
 77B  HN3   H  HNH1  0   0.404   1.4437   2.0474  -2.5229
 77B  H2    H  HCH1  0   0.293   1.6194  -0.1692  -2.7751
 77B  H3    H  HCH1  0   0.296   3.6886  -0.9248  -0.5631
 77B  H23   H  HCR6  0   0.257   1.2753   5.8630  -1.8352
 77B  H22   H  HCR6  0   0.256   0.3851   6.8275   0.2519
 77B  H21   H  HCR6  0   0.257   0.8425   5.7251   2.4217
 77B  HN1   H  HNH1  0   0.407   2.1660  -1.7007   0.9314
 77B  H5    H  HCH1  0   0.281   0.6030  -4.0676   0.2744
 77B  H24   H  HCH1  0   0.257  -0.1614  -3.8375   2.6644
 77B  H261  H  HCH2  0   0.215   2.1264  -1.8502   2.9563
 77B  H262  H  HCH2  0   0.243   1.2362  -2.6419   4.2140
 77B  H251  H  HCH3  0   0.237   1.9706  -4.7949   3.5082
 77B  H252  H  HCH3  0   0.234   1.5602  -5.4328   1.9193
 77B  H253  H  HCH3  0   0.227   2.8144  -4.2026   2.0803
 77B  H271  H  HCH3  0   0.227  -0.8933  -1.4767   3.3838
 77B  H272  H  HCH3  0   0.232   0.3484  -0.4100   4.0329
 77B  H273  H  HCH3  0   0.232   0.1116  -0.5329   2.2983
 77B  H7    H  HCR5  0   0.280  -3.0322  -2.3650  -0.9943
 77B  H91   H  HCH2  0   0.267  -5.4356   1.0146   0.1820
 77B  H92   H  HCH2  0   0.260  -4.3772   0.8806   1.5885
 77B  H301  H  HCH2  0   0.272  -4.9544  -3.6228  -0.3413
 77B  H302  H  HCH2  0   0.254  -4.5365  -3.5430   1.3727
 77B  H291  H  HCH2  0   0.248  -3.1308  -5.2123  -0.7597
 77B  H292  H  HCH2  0   0.262  -3.7784  -5.7795   0.7823
 77B  H281  H  HCH2  0   0.262  -1.1552  -5.1455   0.6148
 77B  H282  H  HCH2  0   0.250  -2.0739  -4.6307   2.0339
 77B  C6    C  C     0   0.601  -0.7147  -2.4191   0.4301
 77B  C4    C  C     0   0.570   1.9339  -2.2109  -1.0118
 77B  C16   C  C     0   0.571   3.2604   1.2141  -2.1772
 77B  H20   H  HCR6  0   0.257   2.1995   3.6566   2.4835

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
 77B  C14  C13   aromatic  1.391  0.020  1.391
 77B  C14  C15   aromatic  1.387  0.020  1.387
 77B  C14  H14   single    0.930  0.020  1.080
 77B  C13  C12   aromatic  1.387  0.020  1.387
 77B  C13  H13   single    0.930  0.020  1.080
 77B  C12  C11   aromatic  1.390  0.020  1.390
 77B  C12  H12   single    0.930  0.020  1.080
 77B  C11  C10   aromatic  1.390  0.020  1.390
 77B  C11  H11   single    0.930  0.020  1.080
 77B  C10  C15   aromatic  1.395  0.020  1.395
 77B  C10  C9    single    1.501  0.020  1.501
 77B  C15  H15   single    0.930  0.020  1.080
 77B  C20  C19   aromatic  1.386  0.020  1.386
 77B  C20  C21   aromatic  1.391  0.020  1.391
 77B  C20  H20   single    0.930  0.020  1.080
 77B  C19  C18   aromatic  1.394  0.020  1.394
 77B  C19  H19   single    0.930  0.020  1.080
 77B  C18  C17   single    1.508  0.020  1.508
 77B  C18  C23   aromatic  1.390  0.020  1.390
 77B  C17  N3    single    1.447  0.020  1.447
 77B  C17  H171  single    0.970  0.020  1.090
 77B  C17  H172  single    0.970  0.020  1.090
 77B  N3   C16   single    1.340  0.020  1.340
 77B  N3   HN3   single    0.860  0.020  1.020
 77B  C16  C2    single    1.505  0.020  1.505
 77B  C16  O2    double    1.219  0.020  1.219
 77B  C2   O1    single    1.403  0.020  1.403
 77B  C2   C3    single    1.470  0.020  1.470
 77B  C2   H2    single    0.970  0.020  1.090
 77B  O1   C3    single    1.400  0.020  1.400
 77B  C3   C4    single    1.503  0.020  1.503
 77B  C3   H3    single    0.970  0.020  1.090
 77B  C4   O4    double    1.217  0.020  1.217
 77B  C4   N1    single    1.341  0.020  1.341
 77B  C23  C22   aromatic  1.390  0.020  1.390
 77B  C23  H23   single    0.930  0.020  1.080
 77B  C22  C21   aromatic  1.387  0.020  1.387
 77B  C22  H22   single    0.930  0.020  1.080
 77B  C21  H21   single    0.930  0.020  1.080
 77B  N1   C5    single    1.437  0.020  1.437
 77B  N1   HN1   single    0.860  0.020  1.020
 77B  C5   C6    single    1.535  0.020  1.535
 77B  C5   C24   single    1.544  0.020  1.544
 77B  C5   H5    single    0.970  0.020  1.090
 77B  C6   O5    double    1.221  0.020  1.221
 77B  C6   N2    single    1.345  0.020  1.345
 77B  C24  C26   single    1.532  0.020  1.532
 77B  C24  C25   single    1.528  0.020  1.528
 77B  C24  H24   single    0.970  0.020  1.090
 77B  C26  C27   single    1.522  0.020  1.522
 77B  C26  H261  single    0.970  0.020  1.090
 77B  C26  H262  single    0.970  0.020  1.090
 77B  C25  H251  single    0.970  0.020  1.090
 77B  C25  H252  single    0.970  0.020  1.090
 77B  C25  H253  single    0.970  0.020  1.090
 77B  C27  H271  single    0.970  0.020  1.090
 77B  C27  H272  single    0.970  0.020  1.090
 77B  C27  H273  single    0.970  0.020  1.090
 77B  N2   C7    single    1.452  0.020  1.452
 77B  N2   C28   single    1.459  0.020  1.459
 77B  C7   C8    single    1.515  0.020  1.515
 77B  C7   C30   single    1.535  0.020  1.535
 77B  C7   H7    single    0.970  0.020  1.090
 77B  C8   O7    single    1.326  0.020  1.326
 77B  C8   O6    double    1.202  0.020  1.202
 77B  O7   C9    single    1.435  0.020  1.435
 77B  C9   H91   single    0.970  0.020  1.090
 77B  C9   H92   single    0.970  0.020  1.090
 77B  C30  C29   single    1.524  0.020  1.524
 77B  C30  H301  single    0.970  0.020  1.090
 77B  C30  H302  single    0.970  0.020  1.090
 77B  C29  C28   single    1.521  0.020  1.521
 77B  C29  H291  single    0.970  0.020  1.090
 77B  C29  H292  single    0.970  0.020  1.090
 77B  C28  H281  single    0.970  0.020  1.090
 77B  C28  H282  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
 77B  H14   C14  C15   120.07  3.000
 77B  H14   C14  C13   119.77  3.000
 77B  C15   C14  C13   120.16  3.000
 77B  H13   C13  C12   120.20  3.000
 77B  H13   C13  C14   119.96  3.000
 77B  C12   C13  C14   119.84  3.000
 77B  H12   C12  C11   119.83  3.000
 77B  H12   C12  C13   120.26  3.000
 77B  C11   C12  C13   119.90  3.000
 77B  H11   C11  C10   119.68  3.000
 77B  H11   C11  C12   119.65  3.000
 77B  C10   C11  C12   120.67  3.000
 77B  C9    C10  C15   120.80  3.000
 77B  C9    C10  C11   120.11  3.000
 77B  C15   C10  C11   119.09  3.000
 77B  H15   C15  C10   120.19  3.000
 77B  H15   C15  C14   119.47  3.000
 77B  C10   C15  C14   120.34  3.000
 77B  H20   C20  C21   120.01  3.000
 77B  H20   C20  C19   119.80  3.000
 77B  C21   C20  C19   120.18  3.000
 77B  H19   C19  C18   120.09  3.000
 77B  H19   C19  C20   119.40  3.000
 77B  C18   C19  C20   120.51  3.000
 77B  C23   C18  C17   120.42  3.000
 77B  C23   C18  C19   118.93  3.000
 77B  C17   C18  C19   120.64  3.000
 77B  H172  C17  H171  106.97  3.000
 77B  H172  C17  N3    108.74  3.000
 77B  H171  C17  N3    107.97  3.000
 77B  H172  C17  C18   109.95  3.000
 77B  H171  C17  C18   110.49  3.000
 77B  N3    C17  C18   112.53  3.000
 77B  HN3   N3   C16   118.84  3.000
 77B  HN3   N3   C17   117.04  3.000
 77B  C16   N3   C17   124.10  3.000
 77B  H2    C2   C3    118.62  3.000
 77B  H2    C2   O1    115.70  3.000
 77B  C3    C2   O1     58.28  3.000
 77B  H2    C2   C16   117.48  3.000
 77B  C3    C2   C16   117.59  3.000
 77B  O1    C2   C16   115.57  3.000
 77B  C3    O1   C2     63.28  3.000
 77B  H3    C3   C4    117.10  3.000
 77B  H3    C3   O1    115.81  3.000
 77B  C4    C3   O1    116.14  3.000
 77B  H3    C3   C2    118.51  3.000
 77B  C4    C3   C2    117.68  3.000
 77B  O1    C3   C2     58.44  3.000
 77B  H23   C23  C22   119.76  3.000
 77B  H23   C23  C18   119.56  3.000
 77B  C22   C23  C18   120.68  3.000
 77B  H22   C22  C21   120.21  3.000
 77B  H22   C22  C23   119.76  3.000
 77B  C21   C22  C23   120.03  3.000
 77B  H21   C21  C22   120.24  3.000
 77B  H21   C21  C20   120.10  3.000
 77B  C22   C21  C20   119.66  3.000
 77B  HN1   N1   C5    118.11  3.000
 77B  HN1   N1   C4    118.16  3.000
 77B  C5    N1   C4    121.66  3.000
 77B  H5    C5   C24   106.81  3.000
 77B  H5    C5   C6    105.93  3.000
 77B  C24   C5   C6    115.82  3.000
 77B  H5    C5   N1    107.23  3.000
 77B  C24   C5   N1    111.02  3.000
 77B  C6    C5   N1    109.53  3.000
 77B  H24   C24  C25   107.64  3.000
 77B  H24   C24  C26   106.83  3.000
 77B  C25   C24  C26   110.09  3.000
 77B  H24   C24  C5    106.98  3.000
 77B  C25   C24  C5    109.31  3.000
 77B  C26   C24  C5    115.63  3.000
 77B  H262  C26  H261  104.62  3.000
 77B  H262  C26  C27   108.89  3.000
 77B  H261  C26  C27   109.94  3.000
 77B  H262  C26  C24   106.12  3.000
 77B  H261  C26  C24   110.44  3.000
 77B  C27   C26  C24   116.12  3.000
 77B  H253  C25  H252  107.88  3.000
 77B  H253  C25  H251  107.66  3.000
 77B  H252  C25  H251  107.64  3.000
 77B  H253  C25  C24   111.47  3.000
 77B  H252  C25  C24   111.36  3.000
 77B  H251  C25  C24   110.66  3.000
 77B  H273  C27  H272  107.29  3.000
 77B  H273  C27  H271  107.27  3.000
 77B  H272  C27  H271  107.69  3.000
 77B  H273  C27  C26   112.62  3.000
 77B  H272  C27  C26   110.27  3.000
 77B  H271  C27  C26   111.46  3.000
 77B  C28   N2   C7    112.29  3.000
 77B  C28   N2   C6    128.66  3.000
 77B  C7    N2   C6    118.52  3.000
 77B  H7    C7   C30   110.37  3.000
 77B  H7    C7   C8    109.40  3.000
 77B  C30   C7   C8    111.70  3.000
 77B  H7    C7   N2    110.26  3.000
 77B  C30   C7   N2    103.66  3.000
 77B  C8    C7   N2    111.36  3.000
 77B  O6    C8   O7    125.15  3.000
 77B  O6    C8   C7    124.00  3.000
 77B  O7    C8   C7    110.75  3.000
 77B  C9    O7   C8    119.64  3.000
 77B  H92   C9   H91   108.18  3.000
 77B  H92   C9   O7    110.39  3.000
 77B  H91   C9   O7    106.34  3.000
 77B  H92   C9   C10   111.26  3.000
 77B  H91   C9   C10   110.67  3.000
 77B  O7    C9   C10   109.88  3.000
 77B  H302  C30  H301  108.17  3.000
 77B  H302  C30  C29   109.89  3.000
 77B  H301  C30  C29   113.61  3.000
 77B  H302  C30  C7    110.53  3.000
 77B  H301  C30  C7    111.72  3.000
 77B  C29   C30  C7    102.87  3.000
 77B  H292  C29  H291  108.18  3.000
 77B  H292  C29  C28   112.15  3.000
 77B  H291  C29  C28   110.29  3.000
 77B  H292  C29  C30   112.93  3.000
 77B  H291  C29  C30   110.53  3.000
 77B  C28   C29  C30   102.71  3.000
 77B  H282  C28  H281  108.08  3.000
 77B  H282  C28  C29   110.52  3.000
 77B  H281  C28  C29   112.53  3.000
 77B  H282  C28  N2    111.01  3.000
 77B  H281  C28  N2    111.83  3.000
 77B  C29   C28  N2    102.86  3.000
 77B  N2    C6   O5    120.95  3.000
 77B  N2    C6   C5    117.17  3.000
 77B  O5    C6   C5    121.82  3.000
 77B  N1    C4   O4    124.42  3.000
 77B  N1    C4   C3    113.51  3.000
 77B  O4    C4   C3    122.07  3.000
 77B  O2    C16  C2    121.26  3.000
 77B  O2    C16  N3    125.01  3.000
 77B  C2    C16  N3    113.71  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
 77B  CONST_01  C11   C12  C13  C14     0.00   0.0  0
 77B  CONST_02  C11   C10  C15  C14     0.00   0.0  0
 77B  CONST_03  C10   C15  C14  C13     0.00   0.0  0
 77B  CONST_04  C10   C11  C12  C13     0.00   0.0  0
 77B  CONST_05  C15   C14  C13  C12     0.00   0.0  0
 77B  CONST_06  C15   C10  C11  C12     0.00   0.0  0
 77B  CONST_07  C23   C18  C19  C20     0.00   0.0  0
 77B  CONST_08  C23   C22  C21  C20     0.00   0.0  0
 77B  CONST_09  C22   C21  C20  C19     0.00   0.0  0
 77B  CONST_10  C22   C23  C18  C19     0.00   0.0  0
 77B  CONST_11  C21   C20  C19  C18     0.00   0.0  0
 77B  CONST_12  C21   C22  C23  C18     0.00   0.0  0
 77B  CONST_13  C9    C10  C15  C14   180.00   0.0  0
 77B  CONST_14  C9    C10  C11  C12   180.00   0.0  0
 77B  CONST_15  C17   C18  C19  C20   180.00   0.0  0
 77B  CONST_16  C22   C23  C18  C17   180.00   0.0  0
 77B  CONST_17  H12   C12  C13  C14   180.00   0.0  0
 77B  CONST_18  H15   C15  C14  C13   180.00   0.0  0
 77B  CONST_19  H11   C11  C12  C13   180.00   0.0  0
 77B  CONST_20  H14   C14  C13  C12   180.00   0.0  0
 77B  CONST_21  H13   C13  C12  C11   180.00   0.0  0
 77B  CONST_22  H22   C22  C21  C20   180.00   0.0  0
 77B  CONST_23  H21   C21  C20  C19   180.00   0.0  0
 77B  CONST_24  H23   C23  C18  C19   180.00   0.0  0
 77B  CONST_25  H20   C20  C19  C18   180.00   0.0  0
 77B  CONST_26  H19   C19  C18  C23   180.00   0.0  0
 77B  CONST_27  C7    N2   C6   C5    180.00   0.0  0
 77B  CONST_28  C28   N2   C6   C5      0.00   0.0  0
 77B  CONST_29  C7    N2   C6   O5      0.00   0.0  0
 77B  CONST_30  C28   N2   C6   O5    180.00   0.0  0
 77B  CONST_31  C2    C16  N3   C17   180.00   0.0  0
 77B  CONST_32  C5    N1   C4   C3    180.00   0.0  0
 77B  CONST_33  HN3   N3   C16  C2      0.00   0.0  0
 77B  CONST_34  HN1   N1   C4   C3      0.00   0.0  0
 77B  CONST_35  O2    C16  N3   C17     0.00   0.0  0
 77B  CONST_36  C5    N1   C4   O4      0.00   0.0  0
 77B  Var_01    C30   C29  C28  N2    -34.74  30.0  1
 77B  Var_02    C29   C28  N2   C7     17.51  30.0  1
 77B  Var_03    C28   C29  C30  C7     39.27  30.0  1
 77B  Var_04    C4    C3   O1   C2    107.81  30.0  1
 77B  Var_05    O7    C9   C10  C11   113.62  30.0  2
 77B  Var_06    N3    C17  C18  C19    54.19  30.0  2
 77B  Var_07    O1    C2   C16  N3    158.55  30.0  3
 77B  Var_08    O4    C4   C3   C2     51.61  30.0  3
 77B  Var_09    C16   N3   C17  C18  -106.94  30.0  3
 77B  Var_10    O6    C8   O7   C9      2.67  30.0  2
 77B  Var_11    H271  C27  C26  C24    48.92  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
 77B  chir_03  C5   N1   C6   C24  positiv
 77B  chir_04  C24  C5   C26  C25  positiv
 77B  chir_05  C7   N2   C8   C30  positiv
 77B  chir_06  C2   C16  O1   C3   both
 77B  chir_07  C3   O1   C2   C4   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
 77B  plan-1  C7   0.020
 77B  plan-1  C8   0.020
 77B  plan-1  O7   0.020
 77B  plan-1  O6   0.020
 77B  plan-2  C14  0.020
 77B  plan-2  C13  0.020
 77B  plan-2  C12  0.020
 77B  plan-2  C11  0.020
 77B  plan-2  C10  0.020
 77B  plan-2  C15  0.020
 77B  plan-2  C9   0.020
 77B  plan-2  H14  0.020
 77B  plan-2  H13  0.020
 77B  plan-2  H12  0.020
 77B  plan-2  H11  0.020
 77B  plan-2  H15  0.020
 77B  plan-3  C20  0.020
 77B  plan-3  C19  0.020
 77B  plan-3  C18  0.020
 77B  plan-3  C17  0.020
 77B  plan-3  C23  0.020
 77B  plan-3  C22  0.020
 77B  plan-3  C21  0.020
 77B  plan-3  H19  0.020
 77B  plan-3  H23  0.020
 77B  plan-3  H22  0.020
 77B  plan-3  H21  0.020
 77B  plan-3  H20  0.020
 77B  plan-4  C17  0.020
 77B  plan-4  N3   0.020
 77B  plan-4  C2   0.020
 77B  plan-4  O2   0.020
 77B  plan-4  HN3  0.020
 77B  plan-4  C16  0.020
 77B  plan-5  C5   0.020
 77B  plan-5  O5   0.020
 77B  plan-5  N2   0.020
 77B  plan-5  C7   0.020
 77B  plan-5  C28  0.020
 77B  plan-5  C6   0.020
 77B  plan-6  C3   0.020
 77B  plan-6  O4   0.020
 77B  plan-6  N1   0.020
 77B  plan-6  C5   0.020
 77B  plan-6  HN1  0.020
 77B  plan-6  C4   0.020

