# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:59:47 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=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
 I7N  I7N  "N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid"  ligand  58  38  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_I7N
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
 I7N  C1   C  CR6    0   0.345   -8.2463  -59.4514  40.3580
 I7N  C2   C  CR6    0   0.305   -9.6530  -59.4657  40.1512
 I7N  C3   C  CR16   0  -0.321   -8.5254  -61.1804  42.0389
 I7N  C4   C  CR66   0  -0.033   -9.8848  -61.1954  41.8351
 I7N  C5   C  CR66   0  -0.177  -10.4610  -60.3239  40.8889
 I7N  C6   C  CR6    0   0.422  -11.9124  -60.2977  40.6768
 I7N  C7   C  CR66   0   0.028  -12.7591  -61.1624  41.5229
 I7N  O8   O  O      0  -0.615  -11.4145  -64.4436  37.8960
 I7N  O10  O  OS     0  -0.631   -5.8988  -60.3037  43.1552
 I7N  C12  C  CR66   0  -0.039  -12.1888  -62.0288  42.4593
 I7N  C21  C  CH2    0  -0.559   -9.6739  -63.0969  38.8064
 I7N  O    O  OS     0  -0.673   -5.3925  -59.1849  40.9640
 I7N  N    N  N      0  -0.577   -5.2851  -61.6703  41.1693
 I7N  C23  C  CH2    0  -0.287   -4.6225  -61.7645  39.8714
 I7N  C17  C  CH1    0  -0.395   -5.1674  -62.9408  39.0711
 I7N  C18  C  C      0   0.596   -6.5870  -62.6292  38.5971
 I7N  O9   O  O      0  -0.499   -6.9801  -61.4696  38.5346
 I7N  N1   N  NH1    0  -0.636   -7.3413  -63.6711  38.2418
 I7N  C19  C  CH1    0  -0.194   -8.6952  -63.5401  37.7281
 I7N  O7   O  OC    -1  -0.603  -11.9840  -62.5524  38.9239
 I7N  C20  C  C      0   0.412   -8.7400  -62.6811  36.4334
 I7N  O6   O  O      0  -0.614   -7.7698  -62.7898  35.6599
 I7N  O5   O  OC    -1  -0.594   -9.7700  -62.0043  36.2530
 I7N  C16  C  CH2    0  -0.475   -5.0251  -64.2195  39.9013
 I7N  C15  C  CH2    0  -0.431   -5.7265  -64.0777  41.2452
 I7N  C14  C  CH2    0  -0.299   -5.1951  -62.8702  42.0010
 I7N  C    C  CR6    0  -0.283   -7.7115  -60.3155  41.3064
 I7N  C13  C  CR6    0   0.313  -10.7188  -62.1160  42.6300
 I7N  O3   O  O      0  -0.380  -10.2256  -62.9103  43.4071
 I7N  C11  C  CR16   0  -0.273  -13.0103  -62.8236  43.2533
 I7N  C10  C  CR16   0  -0.234  -14.3869  -62.7533  43.1222
 I7N  C9   C  CR16   0  -0.233  -14.9527  -61.8881  42.1931
 I7N  C8   C  CR16   0  -0.281  -14.1425  -61.0971  41.3959
 I7N  O4   O  O      0  -0.447  -12.4173  -59.5168  39.8762
 I7N  O2   O  OH1    0  -0.604  -10.1139  -58.6198  39.2408
 I7N  O1   O  OH1    0  -0.596   -7.5743  -58.5841  39.6215
 I7N  H3   H  HCR6   0   0.289   -8.0958  -61.8392  42.7814
 I7N  H18  H  HCH2   0   0.207   -9.4340  -63.6417  39.7294
 I7N  H17  H  HCH2   0   0.220   -9.5397  -62.0429  39.0382
 I7N  H20  H  HCH2   0   0.261   -3.5533  -61.9175  40.0502
 I7N  H21  H  HCH2   0   0.280   -4.7247  -60.8354  39.3206
 I7N  H14  H  HCH1   0   0.291   -4.5480  -63.0339  38.1711
 I7N  H15  H  HNH1   0   0.390   -6.9369  -64.5911  38.2605
 I7N  H    H  HCH1   0   0.233   -8.9833  -64.5522  37.4288
 I7N  H13  H  HCH2   0   0.251   -5.3814  -65.1019  39.3674
 I7N  H12  H  HCH2   0   0.245   -3.9581  -64.3947  40.0687
 I7N  H11  H  HCH2   0   0.234   -6.8067  -63.9771  41.1056
 I7N  H10  H  HCH2   0   0.251   -5.5647  -64.9685  41.8549
 I7N  H9   H  HCH2   0   0.278   -5.7357  -62.7295  42.9336
 I7N  H8   H  HCH2   0   0.250   -4.1422  -63.0251  42.2594
 I7N  H7   H  HCR6   0   0.269  -12.5700  -63.4954  43.9774
 I7N  H6   H  HCR6   0   0.272  -15.0202  -63.3708  43.7450
 I7N  H5   H  HCR6   0   0.272  -16.0282  -61.8311  42.0903
 I7N  H4   H  HCR6   0   0.269  -14.5870  -60.4270  40.6730
 I7N  H2   H  HOH1   0   0.484  -11.0936  -58.7272  39.2170
 I7N  H1   H  HOH1   0   0.484   -6.6286  -58.6040  39.8710
 I7N  S    S  S      0   1.411   -5.9765  -60.3081  41.7055
 I7N  C22  C  C      0   0.423  -11.1491  -63.3804  38.4945

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
 I7N  O5   C20  deloc     1.246  0.020  1.246
 I7N  O8   C22  deloc     1.249  0.020  1.249
 I7N  C20  O6   deloc     1.246  0.020  1.246
 I7N  C20  C19  single    1.554  0.020  1.554
 I7N  C19  C21  single    1.522  0.020  1.522
 I7N  C19  N1   single    1.454  0.020  1.454
 I7N  C22  C21  single    1.534  0.020  1.534
 I7N  C22  O7   deloc     1.252  0.020  1.252
 I7N  N1   C18  single    1.334  0.020  1.334
 I7N  C18  O9   double    1.226  0.020  1.226
 I7N  C18  C17  single    1.529  0.020  1.529
 I7N  C17  C16  single    1.531  0.020  1.531
 I7N  C17  C23  single    1.524  0.020  1.524
 I7N  C16  C15  single    1.523  0.020  1.523
 I7N  C23  N    single    1.460  0.020  1.460
 I7N  O1   C1   single    1.321  0.020  1.321
 I7N  O2   C2   single    1.325  0.020  1.325
 I7N  C15  C14  single    1.520  0.020  1.520
 I7N  N    C14  single    1.463  0.020  1.463
 I7N  N    S    single    1.619  0.020  1.619
 I7N  O    S    double    1.467  0.020  1.467
 I7N  C1   C2   aromatic  1.422  0.020  1.422
 I7N  C1   C    aromatic  1.390  0.020  1.390
 I7N  C2   C5   aromatic  1.391  0.020  1.391
 I7N  O4   C6   double    1.227  0.020  1.227
 I7N  S    C    single    1.780  0.020  1.780
 I7N  S    O10  double    1.452  0.020  1.452
 I7N  C    C3   aromatic  1.395  0.020  1.395
 I7N  C5   C6   single    1.467  0.020  1.467
 I7N  C5   C4   aromatic  1.410  0.020  1.410
 I7N  C6   C7   single    1.477  0.020  1.477
 I7N  C3   C4   aromatic  1.375  0.020  1.375
 I7N  C4   C13  single    1.475  0.020  1.475
 I7N  C7   C8   aromatic  1.391  0.020  1.391
 I7N  C7   C12  aromatic  1.397  0.020  1.397
 I7N  C8   C9   aromatic  1.385  0.020  1.385
 I7N  C13  C12  single    1.483  0.020  1.483
 I7N  C13  O3   double    1.216  0.020  1.216
 I7N  C12  C11  aromatic  1.392  0.020  1.392
 I7N  C9   C10  aromatic  1.390  0.020  1.390
 I7N  C11  C10  aromatic  1.385  0.020  1.385
 I7N  C3   H3   single    0.930  0.020  1.080
 I7N  C21  H18  single    0.970  0.020  1.090
 I7N  C21  H17  single    0.970  0.020  1.090
 I7N  C23  H20  single    0.970  0.020  1.090
 I7N  C23  H21  single    0.970  0.020  1.090
 I7N  C17  H14  single    0.970  0.020  1.090
 I7N  N1   H15  single    0.860  0.020  1.020
 I7N  C19  H    single    0.970  0.020  1.090
 I7N  C16  H13  single    0.970  0.020  1.090
 I7N  C16  H12  single    0.970  0.020  1.090
 I7N  C15  H11  single    0.970  0.020  1.090
 I7N  C15  H10  single    0.970  0.020  1.090
 I7N  C14  H9   single    0.970  0.020  1.090
 I7N  C14  H8   single    0.970  0.020  1.090
 I7N  C11  H7   single    0.930  0.020  1.080
 I7N  C10  H6   single    0.930  0.020  1.080
 I7N  C9   H5   single    0.930  0.020  1.080
 I7N  C8   H4   single    0.930  0.020  1.080
 I7N  O2   H2   single    0.850  0.020  0.980
 I7N  O1   H1   single    0.850  0.020  0.980

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
 I7N  O1   C1   C    126.35  3.000
 I7N  C    C1   C2   118.26  3.000
 I7N  O1   C1   C2   115.39  3.000
 I7N  O2   C2   C5   123.80  3.000
 I7N  C5   C2   C1   120.26  3.000
 I7N  O2   C2   C1   115.94  3.000
 I7N  H3   C3   C    120.41  3.000
 I7N  H3   C3   C4   119.20  3.000
 I7N  C    C3   C4   120.38  3.000
 I7N  C13  C4   C5   121.11  3.000
 I7N  C13  C4   C3   119.09  3.000
 I7N  C5   C4   C3   119.80  3.000
 I7N  C6   C5   C4   120.83  3.000
 I7N  C4   C5   C2   120.01  3.000
 I7N  C6   C5   C2   119.15  3.000
 I7N  O4   C6   C7   120.70  3.000
 I7N  C7   C6   C5   118.29  3.000
 I7N  O4   C6   C5   120.85  3.000
 I7N  C8   C7   C12  119.75  3.000
 I7N  C12  C7   C6   120.87  3.000
 I7N  C8   C7   C6   119.38  3.000
 I7N  C11  C12  C13  119.08  3.000
 I7N  C11  C12  C7   119.71  3.000
 I7N  C13  C12  C7   121.21  3.000
 I7N  H17  C21  H18  105.94  3.000
 I7N  H17  C21  C22  109.94  3.000
 I7N  H18  C21  C22  106.81  3.000
 I7N  H17  C21  C19  110.72  3.000
 I7N  H18  C21  C19  108.09  3.000
 I7N  C22  C21  C19  114.86  3.000
 I7N  C14  N    C23  115.12  3.000
 I7N  C14  N    S    121.88  3.000
 I7N  C23  N    S    122.85  3.000
 I7N  H21  C23  H20  107.13  3.000
 I7N  H21  C23  C17  111.15  3.000
 I7N  H20  C23  C17  109.10  3.000
 I7N  H21  C23  N    110.68  3.000
 I7N  H20  C23  N    107.88  3.000
 I7N  C17  C23  N    110.76  3.000
 I7N  H14  C17  C16  108.76  3.000
 I7N  H14  C17  C18  106.71  3.000
 I7N  C16  C17  C18  115.13  3.000
 I7N  H14  C17  C23  107.14  3.000
 I7N  C16  C17  C23  109.06  3.000
 I7N  C18  C17  C23  109.74  3.000
 I7N  N1   C18  O9   122.94  3.000
 I7N  O9   C18  C17  120.42  3.000
 I7N  N1   C18  C17  116.63  3.000
 I7N  H15  N1   C19  117.62  3.000
 I7N  H15  N1   C18  118.84  3.000
 I7N  C19  N1   C18  123.37  3.000
 I7N  H    C19  C20  106.01  3.000
 I7N  H    C19  N1   104.98  3.000
 I7N  C20  C19  N1   111.77  3.000
 I7N  H    C19  C21  107.09  3.000
 I7N  N1   C19  C21  112.00  3.000
 I7N  C20  C19  C21  114.25  3.000
 I7N  O5   C20  O6   126.98  3.000
 I7N  O6   C20  C19  116.53  3.000
 I7N  O5   C20  C19  116.40  3.000
 I7N  H12  C16  H13  105.29  3.000
 I7N  H12  C16  C15  109.21  3.000
 I7N  H13  C16  C15  110.90  3.000
 I7N  H12  C16  C17  107.90  3.000
 I7N  H13  C16  C17  112.32  3.000
 I7N  C15  C16  C17  110.98  3.000
 I7N  H10  C15  H11  107.02  3.000
 I7N  H10  C15  C14  108.58  3.000
 I7N  H11  C15  C14  109.60  3.000
 I7N  H10  C15  C16  110.41  3.000
 I7N  H11  C15  C16  110.54  3.000
 I7N  C14  C15  C16  110.59  3.000
 I7N  H8   C14  H9   107.09  3.000
 I7N  H8   C14  C15  109.93  3.000
 I7N  H9   C14  C15  110.82  3.000
 I7N  H8   C14  N    108.02  3.000
 I7N  H9   C14  N    110.55  3.000
 I7N  C15  C14  N    110.33  3.000
 I7N  S    C    C3   116.96  3.000
 I7N  C3   C    C1   121.27  3.000
 I7N  S    C    C1   121.68  3.000
 I7N  O3   C13  C12  120.94  3.000
 I7N  O3   C13  C4   121.53  3.000
 I7N  C12  C13  C4   117.52  3.000
 I7N  H7   C11  C10  119.99  3.000
 I7N  H7   C11  C12  119.76  3.000
 I7N  C10  C11  C12  120.25  3.000
 I7N  H6   C10  C9   120.12  3.000
 I7N  H6   C10  C11  119.90  3.000
 I7N  C9   C10  C11  119.98  3.000
 I7N  H5   C9   C8   119.79  3.000
 I7N  H5   C9   C10  120.07  3.000
 I7N  C8   C9   C10  120.14  3.000
 I7N  H4   C8   C9   119.89  3.000
 I7N  H4   C8   C7   119.94  3.000
 I7N  C9   C8   C7   120.17  3.000
 I7N  H2   O2   C2   107.01  3.000
 I7N  H1   O1   C1   109.64  3.000
 I7N  C    S    N    109.78  3.000
 I7N  C    S    O    106.13  3.000
 I7N  N    S    O    107.87  3.000
 I7N  C    S    O10  106.02  3.000
 I7N  O    S    O10  118.76  3.000
 I7N  N    S    O10  108.08  3.000
 I7N  O7   C22  C21  116.71  3.000
 I7N  O7   C22  O8   125.86  3.000
 I7N  C21  C22  O8   117.33  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
 I7N  CONST_01  C4   C5   C2   C1      0.00   0.0  0
 I7N  CONST_02  C4   C3   C    C1      0.00   0.0  0
 I7N  CONST_03  C3   C    C1   C2      0.00   0.0  0
 I7N  CONST_04  C7   C6   C5   C2    180.00   0.0  0
 I7N  CONST_05  C3   C4   C5   C2      0.00   0.0  0
 I7N  CONST_06  C12  C13  C4   C3    180.00   0.0  0
 I7N  CONST_07  C7   C6   C5   C4      0.00   0.0  0
 I7N  CONST_08  C7   C12  C13  C4      0.00   0.0  0
 I7N  CONST_09  C11  C12  C13  C4    180.00   0.0  0
 I7N  CONST_10  C    C1   C2   C5      0.00   0.0  0
 I7N  CONST_11  C8   C7   C6   C5    180.00   0.0  0
 I7N  CONST_12  C12  C7   C6   C5      0.00   0.0  0
 I7N  CONST_13  C    C3   C4   C5      0.00   0.0  0
 I7N  CONST_14  C12  C13  C4   C5      0.00   0.0  0
 I7N  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 I7N  CONST_16  C10  C11  C12  C7      0.00   0.0  0
 I7N  CONST_17  C9   C8   C7   C12     0.00   0.0  0
 I7N  CONST_18  C9   C10  C11  C12     0.00   0.0  0
 I7N  CONST_19  C8   C7   C12  C11     0.00   0.0  0
 I7N  CONST_20  C8   C9   C10  C11     0.00   0.0  0
 I7N  CONST_21  S    C    C1   C2    180.00   0.0  0
 I7N  CONST_22  O4   C6   C5   C2      0.00   0.0  0
 I7N  CONST_23  O1   C1   C    C3    180.00   0.0  0
 I7N  CONST_24  O3   C13  C4   C3      0.00   0.0  0
 I7N  CONST_25  O2   C2   C5   C4    180.00   0.0  0
 I7N  CONST_26  O4   C6   C5   C4    180.00   0.0  0
 I7N  CONST_27  S    C    C3   C4    180.00   0.0  0
 I7N  CONST_28  O1   C1   C2   C5    180.00   0.0  0
 I7N  CONST_29  O3   C13  C4   C5    180.00   0.0  0
 I7N  CONST_30  O2   C2   C5   C6      0.00   0.0  0
 I7N  CONST_31  O3   C13  C12  C7    180.00   0.0  0
 I7N  CONST_32  O4   C6   C7   C12   180.00   0.0  0
 I7N  CONST_33  O2   C2   C1   C     180.00   0.0  0
 I7N  CONST_34  C11  C12  C13  O3      0.00   0.0  0
 I7N  CONST_35  O4   C6   C7   C8      0.00   0.0  0
 I7N  CONST_36  H3   C3   C    C1    180.00   0.0  0
 I7N  CONST_37  H3   C3   C4   C5    180.00   0.0  0
 I7N  CONST_38  H4   C8   C7   C6      0.00   0.0  0
 I7N  CONST_39  H5   C9   C8   C7    180.00   0.0  0
 I7N  CONST_40  H7   C11  C12  C7    180.00   0.0  0
 I7N  CONST_41  H4   C8   C7   C12   180.00   0.0  0
 I7N  CONST_42  H6   C10  C11  C12   180.00   0.0  0
 I7N  CONST_43  H3   C3   C4   C13     0.00   0.0  0
 I7N  CONST_44  H7   C11  C12  C13     0.00   0.0  0
 I7N  CONST_45  H5   C9   C10  C11   180.00   0.0  0
 I7N  CONST_46  H4   C8   C9   C10   180.00   0.0  0
 I7N  CONST_47  H7   C11  C10  C9    180.00   0.0  0
 I7N  CONST_48  H6   C10  C9   C8    180.00   0.0  0
 I7N  CONST_49  C19  N1   C18  C17   180.00   0.0  0
 I7N  CONST_50  H15  N1   C18  C17     0.00   0.0  0
 I7N  CONST_51  C19  N1   C18  O9      0.00   0.0  0
 I7N  CONST_52  H15  N1   C18  O9    180.00   0.0  0
 I7N  Var_01    C16  C15  C14  N      53.73  30.0  1
 I7N  Var_02    C15  C14  N    C23   -55.41  30.0  1
 I7N  Var_03    C14  C15  C16  C17   -56.13  30.0  1
 I7N  Var_04    C14  N    C23  C17    56.84  30.0  1
 I7N  Var_05    N    S    C    C1   -110.75  30.0  1
 I7N  Var_06    N    S    C    C3     72.51  30.0  1
 I7N  Var_07    C17  C23  N    S    -127.53  30.0  1
 I7N  Var_08    C15  C14  N    S     128.91  30.0  1
 I7N  Var_09    C    S    N    C23    94.29  30.0  3
 I7N  Var_10    C    S    N    C14   -90.37  30.0  3
 I7N  Var_11    H11  C15  C14  N     -68.40  30.0  1
 I7N  Var_12    H10  C15  C14  N     175.02  30.0  1
 I7N  Var_13    H9   C14  N    C23  -178.35  30.0  1
 I7N  Var_14    H8   C14  N    C23    64.77  30.0  1
 I7N  Var_15    H11  C15  C16  C17    65.44  30.0  1
 I7N  Var_16    H10  C15  C16  C17  -176.33  30.0  1
 I7N  Var_17    H9   C14  C15  C16   176.50  30.0  1
 I7N  Var_18    H8   C14  C15  C16   -65.30  30.0  1
 I7N  Var_19    H13  C16  C15  C14   178.30  30.0  1
 I7N  Var_20    H12  C16  C15  C14    62.70  30.0  1
 I7N  Var_21    H20  C23  N    C14   -62.50  30.0  1
 I7N  Var_22    H21  C23  N    C14  -179.41  30.0  1
 I7N  Var_23    O    S    C    C1      5.58  30.0  1
 I7N  Var_24    O10  S    C    C1    132.74  30.0  1
 I7N  Var_25    O    S    C    C3   -171.16  30.0  1
 I7N  Var_26    O10  S    C    C3    -44.00  30.0  1
 I7N  Var_27    C23  N    S    O10  -150.50  30.0  1
 I7N  Var_28    C14  N    S    O10    24.84  30.0  1
 I7N  Var_29    C23  N    S    O     -20.93  30.0  1
 I7N  Var_30    C14  N    S    O     154.41  30.0  1
 I7N  Var_31    H20  C23  N    S     113.13  30.0  1
 I7N  Var_32    H21  C23  N    S      -3.78  30.0  1
 I7N  Var_33    H9   C14  N    S       5.97  30.0  1
 I7N  Var_34    H8   C14  N    S    -110.90  30.0  1
 I7N  Var_35    C19  C21  C22  O8     36.98  30.0  3
 I7N  Var_36    O7   C22  C21  C19  -146.44  30.0  2
 I7N  Var_37    H18  C21  C22  O8    -82.85  30.0  3
 I7N  Var_38    H17  C21  C22  O8    162.64  30.0  3
 I7N  Var_39    H18  C21  C22  O7     93.73  30.0  3
 I7N  Var_40    H17  C21  C22  O7    -20.78  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
 I7N  chir_01  C17  C18  C16  C23  positiv
 I7N  chir_02  C19  N1   C21  C20  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
 I7N  plan-1  C1   0.020
 I7N  plan-1  C2   0.020
 I7N  plan-1  C3   0.020
 I7N  plan-1  C4   0.020
 I7N  plan-1  C5   0.020
 I7N  plan-1  C6   0.020
 I7N  plan-1  C7   0.020
 I7N  plan-1  C12  0.020
 I7N  plan-1  C    0.020
 I7N  plan-1  C13  0.020
 I7N  plan-1  O3   0.020
 I7N  plan-1  C11  0.020
 I7N  plan-1  C10  0.020
 I7N  plan-1  C9   0.020
 I7N  plan-1  C8   0.020
 I7N  plan-1  O4   0.020
 I7N  plan-1  O2   0.020
 I7N  plan-1  O1   0.020
 I7N  plan-1  H3   0.020
 I7N  plan-1  H7   0.020
 I7N  plan-1  H6   0.020
 I7N  plan-1  H5   0.020
 I7N  plan-1  H4   0.020
 I7N  plan-1  S    0.020
 I7N  plan-2  C17  0.020
 I7N  plan-2  C18  0.020
 I7N  plan-2  O9   0.020
 I7N  plan-2  N1   0.020
 I7N  plan-2  C19  0.020
 I7N  plan-2  H15  0.020
 I7N  plan-3  C19  0.020
 I7N  plan-3  C20  0.020
 I7N  plan-3  O6   0.020
 I7N  plan-3  O5   0.020
 I7N  plan-4  O8   0.020
 I7N  plan-4  C21  0.020
 I7N  plan-4  O7   0.020
 I7N  plan-4  C22  0.020

