# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 18:12:12 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=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
 A0M  A0M  "ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate"  ligand  55  33  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0M
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
 A0M  C10  C  CR6   0  -0.005   1.5411  -2.8450  84.8391
 A0M  C13  C  CR16  0  -0.332   0.6384  -1.7747  86.7968
 A0M  C15  C  CR66  0  -0.105  -0.8126  -2.9915  85.2755
 A0M  C21  C  CR6   0   0.557  -2.1645  -3.4729  84.9801
 A0M  C22  C  CR6   0   0.256  -4.5002  -3.4397  85.6396
 A0M  C26  C  CR16  0  -0.263  -6.5675  -3.3625  84.4410
 A0M  C28  C  CR16  0  -0.254  -6.3352  -4.8007  86.3563
 A0M  C1   C  CH2   0  -0.548   5.3080  -5.5431  82.6721
 A0M  C2   C  CH2   0  -0.469   4.4892  -6.7867  82.9662
 A0M  C3   C  CH2   0  -0.567   3.9195  -6.7075  84.3704
 A0M  C4   C  C     0   0.379   3.1077  -5.4562  84.6136
 A0M  C5   C  C     0  -0.351   3.4580  -4.2645  83.8330
 A0M  C6   C  C     0   0.462   4.5349  -4.3015  82.9491
 A0M  C9   C  C     0   0.355   2.7564  -3.0078  83.9827
 A0M  C12  C  CR16  0  -0.252   1.7102  -2.0818  85.9968
 A0M  C14  C  CR66  0   0.253  -0.6355  -2.2144  86.4366
 A0M  C16  C  CR6   0   0.105   0.2902  -3.3085  84.4497
 A0M  C19  C  CR6   0   0.409  -2.8588  -2.1919  86.9072
 A0M  C25  C  CR16  0  -0.237  -5.2616  -2.9284  84.5993
 A0M  C27  C  CR16  0  -0.239  -7.1060  -4.2962  85.3201
 A0M  C29  C  CR16  0  -0.251  -5.0215  -4.3771  86.5161
 A0M  C31  C  CH2   0  -0.203  -5.9763  -0.3839  87.7043
 A0M  C32  C  CH3   0  -0.685  -5.6693   0.8854  88.4652
 A0M  N18  N  N     0  -0.456  -1.6826  -1.8340  87.2440
 A0M  N20  N  NR6   0  -0.644  -3.1586  -2.9782  85.8342
 A0M  O7   O  OH1   0  -0.557   4.9407  -3.2488  82.3136
 A0M  O11  O  O     0  -0.467   3.1563  -1.9808  83.4161
 A0M  O23  O  O     0  -0.421  -2.4763  -4.2469  84.1019
 A0M  H1   H  HCR6  0   0.271   0.7577  -1.1809  87.6929
 A0M  H2   H  HCH3  0   0.258  -0.1303  -5.1259  83.3719
 A0M  H3   H  HCH3  0   0.260  -0.6136  -3.6684  82.5265
 A0M  H4   H  HCH3  0   0.244   1.0795  -4.1069  82.6131
 A0M  H5   H  HCR6  0   0.266  -7.1694  -2.9665  83.6340
 A0M  H6   H  HCR6  0   0.267  -6.7499  -5.5288  87.0405
 A0M  H7   H  HCH2  0   0.291   5.6600  -5.5185  81.6395
 A0M  H8   H  HCH2  0   0.290   6.2023  -5.5213  83.3065
 A0M  H9   H  HCH2  0   0.248   3.6817  -6.8795  82.2360
 A0M  H10  H  HCH2  0   0.263   5.1141  -7.6731  82.8617
 A0M  H11  H  HCH2  0   0.274   3.2971  -7.5720  84.6038
 A0M  H12  H  HCH2  0   0.271   4.7399  -6.7050  85.0982
 A0M  H15  H  HCR6  0   0.273   2.6976  -1.7304  86.2689
 A0M  H16  H  HCR6  0   0.270  -4.8401  -2.1891  83.9311
 A0M  H17  H  HCR6  0   0.265  -8.1281  -4.6284  85.1951
 A0M  H18  H  HCR6  0   0.280  -4.4086  -4.7774  87.3142
 A0M  H19  H  HCH2  0   0.259  -6.6602  -0.1883  86.8811
 A0M  H20  H  HCH2  0   0.247  -6.4276  -1.1392  88.3488
 A0M  H21  H  HCH3  0   0.247  -6.6023   1.2969  88.8504
 A0M  H22  H  HCH3  0   0.241  -5.0090   0.7068  89.3121
 A0M  H23  H  HCH3  0   0.240  -5.2162   1.6363  87.8183
 A0M  H24  H  HOH1  0   0.492   4.3523  -2.4805  82.6101
 A0M  C17  C  CH3   0  -0.733   0.1493  -4.0918  83.1761
 A0M  C24  C  C     0   0.499  -3.9907  -1.6838  87.7686
 A0M  O8   O  O     0  -0.415   2.2335  -5.4458  85.4595
 A0M  O30  O  O2    0  -0.432  -4.8030  -0.9309  87.0654
 A0M  O33  O  O     0  -0.405  -4.0634  -1.9282  88.9407

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
 A0M  O7   C6   single    1.295  0.020  1.295
 A0M  O11  C9   double    1.239  0.020  1.239
 A0M  C17  C16  single    1.502  0.020  1.502
 A0M  C6   C1   single    1.489  0.020  1.489
 A0M  C6   C5   double    1.394  0.020  1.394
 A0M  C9   C5   single    1.447  0.020  1.447
 A0M  C9   C10  single    1.496  0.020  1.496
 A0M  C1   C2   single    1.518  0.020  1.518
 A0M  C5   C4   single    1.467  0.020  1.467
 A0M  C16  C10  aromatic  1.390  0.020  1.390
 A0M  C16  C15  aromatic  1.414  0.020  1.414
 A0M  O23  C21  double    1.211  0.020  1.211
 A0M  C10  C12  aromatic  1.397  0.020  1.397
 A0M  C2   C3   single    1.517  0.020  1.517
 A0M  C4   O8   double    1.216  0.020  1.216
 A0M  C4   C3   single    1.511  0.020  1.511
 A0M  C26  C25  aromatic  1.385  0.020  1.385
 A0M  C26  C27  aromatic  1.391  0.020  1.391
 A0M  C25  C22  aromatic  1.387  0.020  1.387
 A0M  C21  C15  single    1.465  0.020  1.465
 A0M  C21  N20  single    1.401  0.020  1.401
 A0M  C15  C14  aromatic  1.408  0.020  1.408
 A0M  C12  C13  aromatic  1.372  0.020  1.372
 A0M  C27  C28  aromatic  1.386  0.020  1.386
 A0M  C22  N20  single    1.432  0.020  1.432
 A0M  C22  C29  aromatic  1.385  0.020  1.385
 A0M  N20  C19  single    1.364  0.020  1.364
 A0M  C14  C13  aromatic  1.395  0.020  1.395
 A0M  C14  N18  single    1.376  0.020  1.376
 A0M  C28  C29  aromatic  1.390  0.020  1.390
 A0M  C19  N18  double    1.275  0.020  1.275
 A0M  C19  C24  single    1.510  0.020  1.510
 A0M  O30  C24  single    1.312  0.020  1.312
 A0M  O30  C31  single    1.444  0.020  1.444
 A0M  C24  O33  double    1.200  0.020  1.200
 A0M  C31  C32  single    1.511  0.020  1.511
 A0M  C13  H1   single    0.930  0.020  1.080
 A0M  C17  H2   single    0.970  0.020  1.090
 A0M  C17  H3   single    0.970  0.020  1.090
 A0M  C17  H4   single    0.970  0.020  1.090
 A0M  C26  H5   single    0.930  0.020  1.080
 A0M  C28  H6   single    0.930  0.020  1.080
 A0M  C1   H7   single    0.970  0.020  1.090
 A0M  C1   H8   single    0.970  0.020  1.090
 A0M  C2   H9   single    0.970  0.020  1.090
 A0M  C2   H10  single    0.970  0.020  1.090
 A0M  C3   H11  single    0.970  0.020  1.090
 A0M  C3   H12  single    0.970  0.020  1.090
 A0M  C12  H15  single    0.930  0.020  1.080
 A0M  C25  H16  single    0.930  0.020  1.080
 A0M  C27  H17  single    0.930  0.020  1.080
 A0M  C29  H18  single    0.930  0.020  1.080
 A0M  C31  H19  single    0.970  0.020  1.090
 A0M  C31  H20  single    0.970  0.020  1.090
 A0M  C32  H21  single    0.970  0.020  1.090
 A0M  C32  H22  single    0.970  0.020  1.090
 A0M  C32  H23  single    0.970  0.020  1.090
 A0M  O7   H24  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
 A0M  C16  C10  C12  121.56  3.000
 A0M  C12  C10  C9   115.82  3.000
 A0M  C16  C10  C9   122.33  3.000
 A0M  H1   C13  C14  119.19  3.000
 A0M  H1   C13  C12  121.31  3.000
 A0M  C14  C13  C12  119.48  3.000
 A0M  C16  C15  C14  120.48  3.000
 A0M  C14  C15  C21  117.62  3.000
 A0M  C16  C15  C21  121.89  3.000
 A0M  O23  C21  N20  119.01  3.000
 A0M  N20  C21  C15  114.57  3.000
 A0M  O23  C21  C15  126.42  3.000
 A0M  N20  C22  C29  118.99  3.000
 A0M  C29  C22  C25  121.17  3.000
 A0M  N20  C22  C25  119.83  3.000
 A0M  H5   C26  C27  120.12  3.000
 A0M  H5   C26  C25  119.67  3.000
 A0M  C27  C26  C25  120.21  3.000
 A0M  H6   C28  C29  119.66  3.000
 A0M  H6   C28  C27  120.30  3.000
 A0M  C29  C28  C27  120.04  3.000
 A0M  H8   C1   H7   106.49  3.000
 A0M  H8   C1   C6   107.42  3.000
 A0M  H7   C1   C6   108.95  3.000
 A0M  H8   C1   C2   110.13  3.000
 A0M  H7   C1   C2   112.07  3.000
 A0M  C6   C1   C2   111.54  3.000
 A0M  H10  C2   H9   106.90  3.000
 A0M  H10  C2   C3   110.27  3.000
 A0M  H9   C2   C3   110.21  3.000
 A0M  H10  C2   C1   109.79  3.000
 A0M  H9   C2   C1   109.80  3.000
 A0M  C3   C2   C1   109.82  3.000
 A0M  H12  C3   H11  106.66  3.000
 A0M  H12  C3   C4   107.05  3.000
 A0M  H11  C3   C4   108.39  3.000
 A0M  H12  C3   C2   109.47  3.000
 A0M  H11  C3   C2   111.77  3.000
 A0M  C4   C3   C2   113.19  3.000
 A0M  O8   C4   C5   122.32  3.000
 A0M  O8   C4   C3   120.33  3.000
 A0M  C5   C4   C3   117.30  3.000
 A0M  C9   C5   C6   117.60  3.000
 A0M  C9   C5   C4   122.32  3.000
 A0M  C6   C5   C4   120.03  3.000
 A0M  O7   C6   C5   122.13  3.000
 A0M  C5   C6   C1   122.78  3.000
 A0M  O7   C6   C1   115.09  3.000
 A0M  O11  C9   C5   121.06  3.000
 A0M  C5   C9   C10  123.21  3.000
 A0M  O11  C9   C10  115.71  3.000
 A0M  H15  C12  C13  119.55  3.000
 A0M  H15  C12  C10  119.73  3.000
 A0M  C13  C12  C10  120.72  3.000
 A0M  N18  C14  C15  122.73  3.000
 A0M  N18  C14  C13  117.15  3.000
 A0M  C15  C14  C13  120.11  3.000
 A0M  C17  C16  C15  122.63  3.000
 A0M  C15  C16  C10  117.63  3.000
 A0M  C17  C16  C10  119.73  3.000
 A0M  N20  C19  N18  124.93  3.000
 A0M  N18  C19  C24  116.51  3.000
 A0M  N20  C19  C24  118.55  3.000
 A0M  H16  C25  C26  120.72  3.000
 A0M  H16  C25  C22  120.09  3.000
 A0M  C26  C25  C22  119.19  3.000
 A0M  H17  C27  C28  119.98  3.000
 A0M  H17  C27  C26  119.92  3.000
 A0M  C28  C27  C26  120.09  3.000
 A0M  H18  C29  C28  120.47  3.000
 A0M  H18  C29  C22  120.23  3.000
 A0M  C28  C29  C22  119.29  3.000
 A0M  H20  C31  H19  108.16  3.000
 A0M  H20  C31  O30  109.59  3.000
 A0M  H19  C31  O30  104.13  3.000
 A0M  H20  C31  C32  111.60  3.000
 A0M  H19  C31  C32  110.95  3.000
 A0M  O30  C31  C32  112.08  3.000
 A0M  H23  C32  H22  108.82  3.000
 A0M  H23  C32  H21  107.80  3.000
 A0M  H22  C32  H21  107.82  3.000
 A0M  H23  C32  C31  111.37  3.000
 A0M  H22  C32  C31  112.15  3.000
 A0M  H21  C32  C31  108.73  3.000
 A0M  C19  N18  C14  118.00  3.000
 A0M  C19  N20  C22  119.92  3.000
 A0M  C19  N20  C21  121.83  3.000
 A0M  C22  N20  C21  117.91  3.000
 A0M  H24  O7   C6   106.93  3.000
 A0M  H4   C17  H3   107.23  3.000
 A0M  H4   C17  H2   107.43  3.000
 A0M  H3   C17  H2   107.27  3.000
 A0M  H4   C17  C16  111.48  3.000
 A0M  H3   C17  C16  111.67  3.000
 A0M  H2   C17  C16  111.52  3.000
 A0M  O33  C24  O30  127.10  3.000
 A0M  O33  C24  C19  122.28  3.000
 A0M  O30  C24  C19  110.57  3.000
 A0M  C31  O30  C24  118.91  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
 A0M  CONST_01  C14  C15  C16  C10     0.00   0.0  0
 A0M  CONST_02  C14  C13  C12  C10     0.00   0.0  0
 A0M  CONST_03  C16  C10  C12  C13     0.00   0.0  0
 A0M  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 A0M  CONST_05  C12  C10  C16  C15     0.00   0.0  0
 A0M  CONST_06  C22  N20  C21  C15   180.00   0.0  0
 A0M  CONST_07  C12  C13  C14  C15     0.00   0.0  0
 A0M  CONST_08  C27  C26  C25  C22     0.00   0.0  0
 A0M  CONST_09  C27  C28  C29  C22     0.00   0.0  0
 A0M  CONST_10  C29  C22  C25  C26     0.00   0.0  0
 A0M  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 A0M  CONST_12  C25  C26  C27  C28     0.00   0.0  0
 A0M  CONST_13  C25  C22  C29  C28     0.00   0.0  0
 A0M  CONST_14  N20  C22  C25  C26   180.00   0.0  0
 A0M  CONST_15  N20  C22  C29  C28   180.00   0.0  0
 A0M  CONST_16  C19  N20  C21  C15     0.00   0.0  0
 A0M  CONST_17  N18  C19  N20  C21     0.00   0.0  0
 A0M  CONST_18  N18  C19  N20  C22   180.00   0.0  0
 A0M  CONST_19  N20  C19  N18  C14     0.00   0.0  0
 A0M  CONST_20  C9   C10  C12  C13   180.00   0.0  0
 A0M  CONST_21  C9   C10  C16  C15   180.00   0.0  0
 A0M  CONST_22  C12  C10  C16  C17   180.00   0.0  0
 A0M  CONST_23  C21  C15  C16  C17     0.00   0.0  0
 A0M  CONST_24  C14  C15  C16  C17   180.00   0.0  0
 A0M  CONST_25  O23  C21  N20  C22     0.00   0.0  0
 A0M  CONST_26  O23  C21  N20  C19   180.00   0.0  0
 A0M  CONST_27  C24  C19  N20  C21   180.00   0.0  0
 A0M  CONST_28  C24  C19  N20  C22     0.00   0.0  0
 A0M  CONST_29  C14  N18  C19  C24   180.00   0.0  0
 A0M  CONST_30  H1   C13  C12  C10   180.00   0.0  0
 A0M  CONST_31  H1   C13  C14  C15   180.00   0.0  0
 A0M  CONST_32  H5   C26  C25  C22   180.00   0.0  0
 A0M  CONST_33  H6   C28  C29  C22   180.00   0.0  0
 A0M  CONST_34  H6   C28  C27  C26   180.00   0.0  0
 A0M  CONST_35  H5   C26  C27  C28   180.00   0.0  0
 A0M  CONST_36  H15  C12  C13  C14   180.00   0.0  0
 A0M  CONST_37  H15  C12  C10  C16   180.00   0.0  0
 A0M  CONST_38  H17  C27  C26  C25   180.00   0.0  0
 A0M  CONST_39  H18  C29  C22  C25   180.00   0.0  0
 A0M  CONST_40  H16  C25  C26  C27   180.00   0.0  0
 A0M  CONST_41  H18  C29  C28  C27   180.00   0.0  0
 A0M  CONST_42  H16  C25  C22  C29   180.00   0.0  0
 A0M  CONST_43  H17  C27  C28  C29   180.00   0.0  0
 A0M  CONST_44  H1   C13  C14  N18     0.00   0.0  0
 A0M  CONST_45  H16  C25  C22  N20     0.00   0.0  0
 A0M  CONST_46  H18  C29  C22  N20     0.00   0.0  0
 A0M  Var_01    C25  C22  N20  C21   -77.15  30.0  3
 A0M  Var_02    C29  C22  N20  C21   104.00  30.0  3
 A0M  Var_03    C4   C5   C6   C1      4.70  30.0  1
 A0M  Var_04    C4   C3   C2   C1     55.40  30.0  1
 A0M  Var_05    C5   C6   C1   C2     23.57  30.0  1
 A0M  Var_06    C5   C4   C3   C2    -28.13  30.0  1
 A0M  Var_07    C6   C1   C2   C3    -52.30  30.0  1
 A0M  Var_08    C6   C5   C4   C3     -2.44  30.0  1
 A0M  Var_09    C25  C22  N20  C19   109.44  30.0  3
 A0M  Var_10    C29  C22  N20  C19   -69.41  30.0  3
 A0M  Var_11    C6   C5   C9   C10   176.62  30.0  2
 A0M  Var_12    C4   C5   C9   C10    -6.02  30.0  2
 A0M  Var_13    C9   C5   C6   C1   -177.87  30.0  1
 A0M  Var_14    O7   C6   C1   C2   -156.86  30.0  1
 A0M  Var_15    O8   C4   C3   C2    154.28  30.0  1
 A0M  Var_16    C9   C5   C4   C3   -179.74  30.0  1
 A0M  Var_17    O7   C6   C5   C4   -174.84  30.0  1
 A0M  Var_18    C16  C10  C9   C5    -75.67  30.0  2
 A0M  Var_19    C12  C10  C9   C5    110.43  30.0  2
 A0M  Var_20    O8   C4   C5   C6    175.09  30.0  1
 A0M  Var_21    H11  C3   C2   C1    178.13  30.0  1
 A0M  Var_22    H12  C3   C2   C1    -63.92  30.0  1
 A0M  Var_23    H7   C1   C2   C3   -174.76  30.0  1
 A0M  Var_24    H8   C1   C2   C3     66.88  30.0  1
 A0M  Var_25    H9   C2   C3   C4    -65.69  30.0  1
 A0M  Var_26    H10  C2   C3   C4    176.52  30.0  1
 A0M  Var_27    H7   C1   C6   C5    147.81  30.0  1
 A0M  Var_28    H8   C1   C6   C5    -97.21  30.0  1
 A0M  Var_29    H11  C3   C4   C5   -152.72  30.0  1
 A0M  Var_30    H12  C3   C4   C5     92.58  30.0  1
 A0M  Var_31    H9   C2   C1   C6     69.04  30.0  1
 A0M  Var_32    H10  C2   C1   C6   -173.70  30.0  1
 A0M  Var_33    O11  C9   C5   C4    172.48  30.0  2
 A0M  Var_34    O11  C9   C5   C6     -4.88  30.0  2
 A0M  Var_35    O7   C6   C5   C9      2.58  30.0  1
 A0M  Var_36    O8   C4   C5   C9     -2.21  30.0  1
 A0M  Var_37    O11  C9   C10  C12   -68.14  30.0  2
 A0M  Var_38    O11  C9   C10  C16   105.76  30.0  2
 A0M  Var_39    O30  C24  C19  N18   118.13  30.0  2
 A0M  Var_40    O33  C24  C19  N18   -59.55  30.0  2
 A0M  Var_41    O30  C24  C19  N20   -61.30  30.0  2
 A0M  Var_42    O33  C24  C19  N20   121.02  30.0  2
 A0M  Var_43    H2   C17  C16  C10   112.99  30.0  2
 A0M  Var_44    H3   C17  C16  C10  -127.00  30.0  2
 A0M  Var_45    H4   C17  C16  C10    -7.09  30.0  2
 A0M  Var_46    H2   C17  C16  C15   -68.26  30.0  2
 A0M  Var_47    H3   C17  C16  C15    51.75  30.0  2
 A0M  Var_48    H4   C17  C16  C15   171.67  30.0  2
 A0M  Var_49    H7   C1   C6   O7    -32.61  30.0  1
 A0M  Var_50    H8   C1   C6   O7     82.37  30.0  1
 A0M  Var_51    H11  C3   C4   O8     29.70  30.0  1
 A0M  Var_52    H12  C3   C4   O8    -85.01  30.0  1
 A0M  Var_53    C31  O30  C24  C19   178.02  30.0  1
 A0M  Var_54    C32  C31  O30  C24    83.25  30.0  3
 A0M  Var_55    O33  C24  O30  C31    -4.45  30.0  3
 A0M  Var_56    H19  C31  O30  C24  -156.75  30.0  3
 A0M  Var_57    H20  C31  O30  C24   -41.24  30.0  3
 A0M  Var_58    H21  C32  C31  O30   175.11  30.0  3
 A0M  Var_59    H22  C32  C31  O30   -65.75  30.0  3
 A0M  Var_60    H23  C32  C31  O30    56.48  30.0  3

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
 A0M  plan-1  C22  0.020
 A0M  plan-1  C26  0.020
 A0M  plan-1  C28  0.020
 A0M  plan-1  C25  0.020
 A0M  plan-1  C27  0.020
 A0M  plan-1  C29  0.020
 A0M  plan-1  N20  0.020
 A0M  plan-1  H5   0.020
 A0M  plan-1  H6   0.020
 A0M  plan-1  H16  0.020
 A0M  plan-1  H17  0.020
 A0M  plan-1  H18  0.020
 A0M  plan-2  C19  0.020
 A0M  plan-2  C24  0.020
 A0M  plan-2  O30  0.020
 A0M  plan-2  O33  0.020
 A0M  plan-3  C3   0.020
 A0M  plan-3  C4   0.020
 A0M  plan-3  C5   0.020
 A0M  plan-3  O8   0.020
 A0M  plan-4  C10  0.020
 A0M  plan-4  C5   0.020
 A0M  plan-4  C9   0.020
 A0M  plan-4  O11  0.020
 A0M  plan-5  C10  0.020
 A0M  plan-5  C13  0.020
 A0M  plan-5  C15  0.020
 A0M  plan-5  C21  0.020
 A0M  plan-5  C22  0.020
 A0M  plan-5  C9   0.020
 A0M  plan-5  C12  0.020
 A0M  plan-5  C14  0.020
 A0M  plan-5  C16  0.020
 A0M  plan-5  C19  0.020
 A0M  plan-5  N18  0.020
 A0M  plan-5  N20  0.020
 A0M  plan-5  O23  0.020
 A0M  plan-5  H1   0.020
 A0M  plan-5  H15  0.020
 A0M  plan-5  C17  0.020
 A0M  plan-5  C24  0.020

