# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:51:45 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1
#
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
 B2R  B2R  '3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate'  ligand  66  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B2R
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
 B2R  C6   C  CR16  0  -0.330  -12.9214   0.6445   0.5998
 B2R  N1   N  N     0  -0.440   -8.8956   0.2568   0.0456
 B2R  C2   C  CR6   0   0.521   -8.3492  -0.9216  -0.0586
 B2R  C5   C  CR16  0  -0.185  -12.4311  -0.6256   0.5028
 B2R  C4   C  CR16  0  -0.179  -10.4270  -2.0737   0.1914
 B2R  C3   C  CR16  0  -0.396   -9.0824  -2.1402   0.0057
 B2R  C9   C  CR66  0  -0.039  -11.0497  -0.8114   0.3095
 B2R  C7   C  CR6   0   0.238  -12.0263   1.7374   0.5042
 B2R  C11  C  CH3   0  -0.731  -12.5587   3.1321   0.6151
 B2R  N8   N  N     0  -0.438  -10.7356   1.5820   0.3250
 B2R  C10  C  CR66  0   0.317  -10.2305   0.3358   0.2266
 B2R  N23  N  NH1   0  -0.756   -6.9836  -1.0488  -0.2361
 B2R  C24  C  C     0   0.747   -6.0439  -0.0552  -0.3254
 B2R  O36  O  O     0  -0.465   -6.2482   1.1309  -0.3094
 B2R  O25  O  O2    0  -0.484   -4.8418  -0.6166  -0.4358
 B2R  C26  C  CH2   0  -0.159   -3.7133   0.2615  -0.5108
 B2R  C27  C  CH2   0  -0.492   -2.4623  -0.5904  -0.5182
 B2R  C28  C  CH2   0  -0.259   -1.2195   0.2874  -0.5628
 B2R  N35  N  NH1   0  -0.600   -0.0124  -0.5149  -0.5345
 B2R  C34  C  CH2   0  -0.259    1.1898   0.2955  -0.5488
 B2R  C33  C  CH2   0  -0.492    2.4372  -0.5745  -0.4893
 B2R  C32  C  CH2   0  -0.159    3.6839   0.2834  -0.4652
 B2R  O31  O  O2    0  -0.483    4.8145  -0.5910  -0.3811
 B2R  C30  C  C     0   0.747    6.0150  -0.0279  -0.2626
 B2R  O37  O  O     0  -0.466    6.2177   1.1586  -0.2432
 B2R  N29  N  NH1   0  -0.756    6.9546  -1.0212  -0.1691
 B2R  C13  C  CR6   0   0.522    8.3206  -0.8943   0.0062
 B2R  C14  C  CR16  0  -0.396    9.0530  -2.1127   0.0802
 B2R  C15  C  CR16  0  -0.179   10.3980  -2.0456   0.2623
 B2R  C20  C  CR66  0  -0.039   11.0221  -0.7827   0.3673
 B2R  C16  C  CR16  0  -0.185   12.4041  -0.5961   0.5555
 B2R  C17  C  CR16  0  -0.330   12.8954   0.6745   0.6402
 B2R  C18  C  CR6   0   0.238   12.0008   1.7671   0.5369
 B2R  C22  C  CH3   0  -0.732   12.5345   3.1625   0.6323
 B2R  N19  N  N     0  -0.438   10.7095   1.6110   0.3624
 B2R  C21  C  CR66  0   0.318   10.2035   0.3642   0.2763
 B2R  N12  N  N     0  -0.441    8.8682   0.2843   0.0987
 B2R  H1   H  HCR6  0   0.268  -13.9778   0.8261   0.7461
 B2R  H2   H  HCR6  0   0.274  -13.0859  -1.4854   0.5713
 B2R  H3   H  HCR6  0   0.279  -11.0221  -2.9766   0.2498
 B2R  H4   H  HCR6  0   0.287   -8.5757  -3.0912  -0.0926
 B2R  H5   H  HCH3  0   0.256  -13.0119   3.2932   1.5948
 B2R  H6   H  HCH3  0   0.252  -11.7670   3.8642   0.4747
 B2R  H7   H  HCH3  0   0.254  -13.3379   3.3117  -0.1273
 B2R  H8   H  HNH1  0   0.426   -6.6336  -1.9944  -0.2852
 B2R  H9   H  HCH2  0   0.235   -3.7741   0.8687  -1.4178
 B2R  H10  H  HCH2  0   0.234   -3.7114   0.9374   0.3477
 B2R  H11  H  HCH2  0   0.236   -2.4390  -1.2111   0.3827
 B2R  H12  H  HCH2  0   0.240   -2.4656  -1.2624  -1.3797
 B2R  H13  H  HCH2  0   0.223   -1.2206   0.8732  -1.4876
 B2R  H14  H  HCH2  0   0.194   -1.2573   1.0174   0.2624
 B2R  H30  H  HNH1  0   0.339   -0.0154  -1.0734   0.3123
 B2R  H16  H  HCH2  0   0.223    1.1979   0.8809  -1.4739
 B2R  H17  H  HCH2  0   0.194    1.2127   1.0261   0.2764
 B2R  H18  H  HCH2  0   0.236    2.4061  -1.1967   0.4104
 B2R  H19  H  HCH2  0   0.240    2.4555  -1.2454  -1.3516
 B2R  H20  H  HCH2  0   0.236    3.7522   0.8939  -1.3695
 B2R  H21  H  HCH2  0   0.234    3.6698   0.9563   0.3956
 B2R  H22  H  HNH1  0   0.426    6.6045  -1.9669  -0.2171
 B2R  H23  H  HCR6  0   0.287    8.5451  -3.0641  -0.0066
 B2R  H24  H  HCR6  0   0.279   10.9925  -2.9484   0.3282
 B2R  H25  H  HCR6  0   0.274   13.0587  -1.4557   0.6296
 B2R  H26  H  HCR6  0   0.268   13.9523   0.8569   0.7822
 B2R  H27  H  HCH3  0   0.254   13.3041   3.3369  -0.1213
 B2R  H28  H  HCH3  0   0.252   11.7411   3.8937   0.4967
 B2R  H29  H  HCH3  0   0.256   13.0006   3.3303   1.6049

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
 B2R  O37  C30  double    1.204  0.020  1.204
 B2R  C33  C34  single    1.522  0.020  1.522
 B2R  C33  C32  single    1.514  0.020  1.514
 B2R  N35  C34  single    1.450  0.020  1.450
 B2R  N35  C28  single    1.450  0.020  1.450
 B2R  C30  O31  single    1.331  0.020  1.331
 B2R  C30  N29  single    1.371  0.020  1.371
 B2R  O31  C32  single    1.432  0.020  1.432
 B2R  C14  C15  aromatic  1.359  0.020  1.359
 B2R  C14  C13  aromatic  1.424  0.020  1.424
 B2R  C15  C20  aromatic  1.413  0.020  1.413
 B2R  C27  C28  single    1.522  0.020  1.522
 B2R  C27  C26  single    1.514  0.020  1.514
 B2R  N29  C13  single    1.383  0.020  1.383
 B2R  C13  N12  aromatic  1.303  0.020  1.303
 B2R  C20  C16  aromatic  1.407  0.020  1.407
 B2R  C20  C21  aromatic  1.412  0.020  1.412
 B2R  N12  C21  aromatic  1.349  0.020  1.349
 B2R  C26  O25  single    1.432  0.020  1.432
 B2R  C16  C17  aromatic  1.365  0.020  1.365
 B2R  C21  N19  aromatic  1.348  0.020  1.348
 B2R  O25  C24  single    1.331  0.020  1.331
 B2R  C17  C18  aromatic  1.416  0.020  1.416
 B2R  N19  C18  aromatic  1.312  0.020  1.312
 B2R  C24  O36  double    1.204  0.020  1.204
 B2R  C24  N23  single    1.370  0.020  1.370
 B2R  C18  C22  single    1.497  0.020  1.497
 B2R  N23  C2   single    1.383  0.020  1.383
 B2R  C2   C3   aromatic  1.424  0.020  1.424
 B2R  C2   N1   aromatic  1.303  0.020  1.303
 B2R  C3   C4   aromatic  1.359  0.020  1.359
 B2R  N1   C10  aromatic  1.349  0.020  1.349
 B2R  C10  N8   aromatic  1.348  0.020  1.348
 B2R  C10  C9   aromatic  1.412  0.020  1.412
 B2R  C4   C9   aromatic  1.413  0.020  1.413
 B2R  N8   C7   aromatic  1.312  0.020  1.312
 B2R  C9   C5   aromatic  1.407  0.020  1.407
 B2R  C7   C6   aromatic  1.416  0.020  1.416
 B2R  C7   C11  single    1.497  0.020  1.497
 B2R  C5   C6   aromatic  1.365  0.020  1.365
 B2R  C6   H1   single    0.930  0.020  1.080
 B2R  C5   H2   single    0.930  0.020  1.080
 B2R  C4   H3   single    0.930  0.020  1.080
 B2R  C3   H4   single    0.930  0.020  1.080
 B2R  C11  H5   single    0.970  0.020  1.090
 B2R  C11  H6   single    0.970  0.020  1.090
 B2R  C11  H7   single    0.970  0.020  1.090
 B2R  N23  H8   single    0.860  0.020  1.020
 B2R  C26  H9   single    0.970  0.020  1.090
 B2R  C26  H10  single    0.970  0.020  1.090
 B2R  C27  H11  single    0.970  0.020  1.090
 B2R  C27  H12  single    0.970  0.020  1.090
 B2R  C28  H13  single    0.970  0.020  1.090
 B2R  C28  H14  single    0.970  0.020  1.090
 B2R  N35  H30  single    0.890  0.020  1.040
 B2R  C34  H16  single    0.970  0.020  1.090
 B2R  C34  H17  single    0.970  0.020  1.090
 B2R  C33  H18  single    0.970  0.020  1.090
 B2R  C33  H19  single    0.970  0.020  1.090
 B2R  C32  H20  single    0.970  0.020  1.090
 B2R  C32  H21  single    0.970  0.020  1.090
 B2R  N29  H22  single    0.860  0.020  1.020
 B2R  C14  H23  single    0.930  0.020  1.080
 B2R  C15  H24  single    0.930  0.020  1.080
 B2R  C16  H25  single    0.930  0.020  1.080
 B2R  C17  H26  single    0.930  0.020  1.080
 B2R  C22  H27  single    0.970  0.020  1.090
 B2R  C22  H28  single    0.970  0.020  1.090
 B2R  C22  H29  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
 B2R  H1   C6   C7   119.79  3.000
 B2R  H1   C6   C5   121.10  3.000
 B2R  C7   C6   C5   119.10  3.000
 B2R  C10  N1   C2   118.58  3.000
 B2R  N23  C2   C3   115.83  3.000
 B2R  C3   C2   N1   123.67  3.000
 B2R  N23  C2   N1   120.49  3.000
 B2R  H2   C5   C9   119.83  3.000
 B2R  H2   C5   C6   121.14  3.000
 B2R  C9   C5   C6   119.03  3.000
 B2R  H3   C4   C9   119.89  3.000
 B2R  H3   C4   C3   120.69  3.000
 B2R  C9   C4   C3   119.43  3.000
 B2R  H4   C3   C4   121.25  3.000
 B2R  H4   C3   C2   120.46  3.000
 B2R  C4   C3   C2   118.29  3.000
 B2R  C10  C9   C4   117.73  3.000
 B2R  C4   C9   C5   124.21  3.000
 B2R  C10  C9   C5   118.06  3.000
 B2R  N8   C7   C11  118.05  3.000
 B2R  C11  C7   C6   119.30  3.000
 B2R  N8   C7   C6   122.66  3.000
 B2R  H7   C11  H6   108.74  3.000
 B2R  H7   C11  H5   106.86  3.000
 B2R  H6   C11  H5   108.59  3.000
 B2R  H7   C11  C7   110.91  3.000
 B2R  H6   C11  C7   111.03  3.000
 B2R  H5   C11  C7   110.59  3.000
 B2R  C10  N8   C7   119.20  3.000
 B2R  N8   C10  C9   121.95  3.000
 B2R  C9   C10  N1   122.29  3.000
 B2R  N8   C10  N1   115.75  3.000
 B2R  H8   N23  C24  115.99  3.000
 B2R  H8   N23  C2   115.76  3.000
 B2R  C24  N23  C2   128.23  3.000
 B2R  O25  C24  O36  124.74  3.000
 B2R  O36  C24  N23  126.67  3.000
 B2R  O25  C24  N23  108.59  3.000
 B2R  C26  O25  C24  117.22  3.000
 B2R  H10  C26  H9   107.96  3.000
 B2R  H10  C26  C27  110.52  3.000
 B2R  H9   C26  C27  110.76  3.000
 B2R  H10  C26  O25  109.85  3.000
 B2R  H9   C26  O25  109.89  3.000
 B2R  C27  C26  O25  107.85  3.000
 B2R  H12  C27  H11  107.48  3.000
 B2R  H12  C27  C28  109.51  3.000
 B2R  H11  C27  C28  109.50  3.000
 B2R  H12  C27  C26  110.34  3.000
 B2R  H11  C27  C26  109.44  3.000
 B2R  C28  C27  C26  110.51  3.000
 B2R  H14  C28  H13  106.14  3.000
 B2R  H14  C28  N35  112.36  3.000
 B2R  H13  C28  N35  108.27  3.000
 B2R  H14  C28  C27  109.39  3.000
 B2R  H13  C28  C27  109.42  3.000
 B2R  N35  C28  C27  111.11  3.000
 B2R  H30  N35  C34  108.57  3.000
 B2R  H30  N35  C28  108.57  3.000
 B2R  C34  N35  C28  112.38  3.000
 B2R  H17  C34  H16  106.15  3.000
 B2R  H17  C34  C33  109.42  3.000
 B2R  H16  C34  C33  109.42  3.000
 B2R  H17  C34  N35  112.35  3.000
 B2R  H16  C34  N35  108.26  3.000
 B2R  C33  C34  N35  111.08  3.000
 B2R  H19  C33  H18  107.47  3.000
 B2R  H19  C33  C32  110.30  3.000
 B2R  H18  C33  C32  109.42  3.000
 B2R  H19  C33  C34  109.50  3.000
 B2R  H18  C33  C34  109.50  3.000
 B2R  C32  C33  C34  110.59  3.000
 B2R  H21  C32  H20  107.98  3.000
 B2R  H21  C32  O31  109.88  3.000
 B2R  H20  C32  O31  109.89  3.000
 B2R  H21  C32  C33  110.55  3.000
 B2R  H20  C32  C33  110.78  3.000
 B2R  O31  C32  C33  107.77  3.000
 B2R  C30  O31  C32  117.33  3.000
 B2R  N29  C30  O37  126.71  3.000
 B2R  N29  C30  O31  108.53  3.000
 B2R  O37  C30  O31  124.76  3.000
 B2R  H22  N29  C13  115.75  3.000
 B2R  H22  N29  C30  115.97  3.000
 B2R  C13  N29  C30  128.27  3.000
 B2R  N12  C13  C14  123.66  3.000
 B2R  N12  C13  N29  120.47  3.000
 B2R  C14  C13  N29  115.87  3.000
 B2R  H23  C14  C15  121.25  3.000
 B2R  H23  C14  C13  120.46  3.000
 B2R  C15  C14  C13  118.29  3.000
 B2R  H24  C15  C20  119.88  3.000
 B2R  H24  C15  C14  120.68  3.000
 B2R  C20  C15  C14  119.44  3.000
 B2R  C21  C20  C16  118.05  3.000
 B2R  C21  C20  C15  117.72  3.000
 B2R  C16  C20  C15  124.23  3.000
 B2R  H25  C16  C17  121.14  3.000
 B2R  H25  C16  C20  119.83  3.000
 B2R  C17  C16  C20  119.03  3.000
 B2R  H26  C17  C18  119.78  3.000
 B2R  H26  C17  C16  121.11  3.000
 B2R  C18  C17  C16  119.11  3.000
 B2R  N19  C18  C22  118.05  3.000
 B2R  C22  C18  C17  119.30  3.000
 B2R  N19  C18  C17  122.65  3.000
 B2R  H29  C22  H28  108.62  3.000
 B2R  H29  C22  H27  106.84  3.000
 B2R  H28  C22  H27  108.72  3.000
 B2R  H29  C22  C18  110.63  3.000
 B2R  H28  C22  C18  111.02  3.000
 B2R  H27  C22  C18  110.88  3.000
 B2R  C21  N19  C18  119.20  3.000
 B2R  N12  C21  N19  115.76  3.000
 B2R  N19  C21  C20  121.96  3.000
 B2R  N12  C21  C20  122.28  3.000
 B2R  C21  N12  C13  118.61  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
 B2R  CONST_01  C10  N8   C7   C6      0.00   0.0  0
 B2R  CONST_02  C10  C9   C5   C6      0.00   0.0  0
 B2R  CONST_03  C4   C9   C5   C6    180.00   0.0  0
 B2R  CONST_04  C4   C3   C2   N1      0.00   0.0  0
 B2R  CONST_05  C7   N8   C10  N1    180.00   0.0  0
 B2R  CONST_06  C4   C9   C10  N1      0.00   0.0  0
 B2R  CONST_07  C5   C9   C10  N1    180.00   0.0  0
 B2R  CONST_08  C9   C4   C3   C2      0.00   0.0  0
 B2R  CONST_09  N8   C10  N1   C2    180.00   0.0  0
 B2R  CONST_10  C9   C10  N1   C2      0.00   0.0  0
 B2R  CONST_11  N8   C10  C9   C5      0.00   0.0  0
 B2R  CONST_12  C3   C4   C9   C5    180.00   0.0  0
 B2R  CONST_13  N8   C7   C6   C5      0.00   0.0  0
 B2R  CONST_14  N8   C10  C9   C4    180.00   0.0  0
 B2R  CONST_15  C10  N1   C2   C3      0.00   0.0  0
 B2R  CONST_16  C10  C9   C4   C3      0.00   0.0  0
 B2R  CONST_17  C7   N8   C10  C9      0.00   0.0  0
 B2R  CONST_18  C7   C6   C5   C9      0.00   0.0  0
 B2R  CONST_19  C20  C15  C14  C13     0.00   0.0  0
 B2R  CONST_20  C20  C21  N12  C13     0.00   0.0  0
 B2R  CONST_21  N19  C21  N12  C13   180.00   0.0  0
 B2R  CONST_22  C16  C20  C15  C14   180.00   0.0  0
 B2R  CONST_23  C21  C20  C15  C14     0.00   0.0  0
 B2R  CONST_24  C21  N12  C13  C14     0.00   0.0  0
 B2R  CONST_25  N12  C13  C14  C15     0.00   0.0  0
 B2R  CONST_26  C17  C16  C20  C15   180.00   0.0  0
 B2R  CONST_27  N12  C21  C20  C15     0.00   0.0  0
 B2R  CONST_28  N19  C21  C20  C15   180.00   0.0  0
 B2R  CONST_29  C18  C17  C16  C20     0.00   0.0  0
 B2R  CONST_30  C18  N19  C21  C20     0.00   0.0  0
 B2R  CONST_31  N12  C21  C20  C16   180.00   0.0  0
 B2R  CONST_32  N19  C21  C20  C16     0.00   0.0  0
 B2R  CONST_33  N19  C18  C17  C16     0.00   0.0  0
 B2R  CONST_34  C21  C20  C16  C17     0.00   0.0  0
 B2R  CONST_35  C21  N19  C18  C17     0.00   0.0  0
 B2R  CONST_36  N12  C21  N19  C18   180.00   0.0  0
 B2R  CONST_37  C11  C7   C6   C5    180.00   0.0  0
 B2R  CONST_38  N23  C2   C3   C4    180.00   0.0  0
 B2R  CONST_39  C10  N8   C7   C11   180.00   0.0  0
 B2R  CONST_40  N23  C2   N1   C10   180.00   0.0  0
 B2R  CONST_41  C15  C14  C13  N29   180.00   0.0  0
 B2R  CONST_42  C21  N12  C13  N29   180.00   0.0  0
 B2R  CONST_43  C22  C18  C17  C16   180.00   0.0  0
 B2R  CONST_44  C21  N19  C18  C22   180.00   0.0  0
 B2R  CONST_45  H4   C3   C2   N1    180.00   0.0  0
 B2R  CONST_46  H3   C4   C3   C2    180.00   0.0  0
 B2R  CONST_47  H2   C5   C9   C4      0.00   0.0  0
 B2R  CONST_48  H1   C6   C5   C9    180.00   0.0  0
 B2R  CONST_49  H24  C15  C14  C13   180.00   0.0  0
 B2R  CONST_50  H25  C16  C20  C15     0.00   0.0  0
 B2R  CONST_51  H23  C14  C15  C20   180.00   0.0  0
 B2R  CONST_52  H26  C17  C16  C20   180.00   0.0  0
 B2R  CONST_53  C24  N23  C2   N1      0.00   0.0  0
 B2R  CONST_54  C24  N23  C2   C3    180.00   0.0  0
 B2R  CONST_55  C14  C13  N29  C30   180.00   0.0  0
 B2R  CONST_56  N12  C13  N29  C30     0.00   0.0  0
 B2R  CONST_57  H8   N23  C2   N1    180.00   0.0  0
 B2R  CONST_58  H22  N29  C13  C14     0.00   0.0  0
 B2R  CONST_59  O25  C24  N23  C2    180.00   0.0  0
 B2R  CONST_60  O36  C24  N23  C2      0.00   0.0  0
 B2R  CONST_61  C13  N29  C30  O31   180.00   0.0  0
 B2R  CONST_62  C13  N29  C30  O37     0.00   0.0  0
 B2R  Var_01    H5   C11  C7   C6     62.16  30.0  2
 B2R  Var_02    H27  C22  C18  C17    56.79  30.0  2
 B2R  Var_03    C27  C26  O25  C24   175.52  30.0  1
 B2R  Var_04    C28  C27  C26  O25  -178.62  30.0  1
 B2R  Var_05    N35  C28  C27  C26   178.48  30.0  3
 B2R  Var_06    C34  N35  C28  C27  -178.84  30.0  1
 B2R  Var_07    C33  C34  N35  C28   178.82  30.0  3
 B2R  Var_08    C32  C33  C34  N35  -178.40  30.0  1
 B2R  Var_09    O31  C32  C33  C34   178.81  30.0  3
 B2R  Var_10    O37  C30  O31  C32    -1.27  30.0  1

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
 B2R  plan-1  C6   0.020
 B2R  plan-1  N1   0.020
 B2R  plan-1  C2   0.020
 B2R  plan-1  C5   0.020
 B2R  plan-1  C4   0.020
 B2R  plan-1  C3   0.020
 B2R  plan-1  C9   0.020
 B2R  plan-1  C7   0.020
 B2R  plan-1  C11  0.020
 B2R  plan-1  N8   0.020
 B2R  plan-1  C10  0.020
 B2R  plan-1  N23  0.020
 B2R  plan-1  H1   0.020
 B2R  plan-1  H2   0.020
 B2R  plan-1  H3   0.020
 B2R  plan-1  H4   0.020
 B2R  plan-2  N29  0.020
 B2R  plan-2  C13  0.020
 B2R  plan-2  C14  0.020
 B2R  plan-2  C15  0.020
 B2R  plan-2  C20  0.020
 B2R  plan-2  C16  0.020
 B2R  plan-2  C17  0.020
 B2R  plan-2  C18  0.020
 B2R  plan-2  C22  0.020
 B2R  plan-2  N19  0.020
 B2R  plan-2  C21  0.020
 B2R  plan-2  N12  0.020
 B2R  plan-2  H23  0.020
 B2R  plan-2  H24  0.020
 B2R  plan-2  H25  0.020
 B2R  plan-2  H26  0.020
 B2R  plan-3  C2   0.020
 B2R  plan-3  N23  0.020
 B2R  plan-3  C24  0.020
 B2R  plan-3  H8   0.020
 B2R  plan-4  C30  0.020
 B2R  plan-4  N29  0.020
 B2R  plan-4  C13  0.020
 B2R  plan-4  H22  0.020
 B2R  plan-5  O31  0.020
 B2R  plan-5  C30  0.020
 B2R  plan-5  O37  0.020
 B2R  plan-5  N29  0.020
 B2R  plan-6  N23  0.020
 B2R  plan-6  C24  0.020
 B2R  plan-6  O36  0.020
 B2R  plan-6  O25  0.020

