# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:58:48 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc2nccnc2c1)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(O)cc5O
#
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
 7FW  7FW  ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide  ligand  65  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7FW
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
 7FW  C1   C  CR6   0   0.379  -7.6771   1.3769   0.2782
 7FW  C2   C  CR16  0  -0.514  -6.6173   2.1693   0.7071
 7FW  C3   C  CR6   0   0.386  -5.3199   1.8644   0.3120
 7FW  C4   C  CR6   0  -0.200  -5.0710   0.7635  -0.5078
 7FW  C5   C  CR16  0  -0.227  -6.1490   0.0040  -0.9480
 7FW  C6   C  CR16  0  -0.361  -7.4439   0.2851  -0.5572
 7FW  O7   O  OH1   0  -0.628  -8.9469   1.6307   0.6371
 7FW  O8   O  OH1   0  -0.625  -4.2633   2.6087   0.6843
 7FW  C9   C  C     0   0.506  -3.6960   0.4759  -1.0105
 7FW  O10  O  O     0  -0.446  -3.4157   0.6310  -2.1850
 7FW  N11  N  NT    0  -0.556  -2.7906   0.0136  -0.0964
 7FW  C12  C  CH2   0  -0.393  -3.2116  -0.4759   1.2085
 7FW  C13  C  CR6   0   0.117  -4.0048  -1.7599   1.1899
 7FW  C14  C  CR16  0  -0.300  -4.0585  -2.6026   0.0858
 7FW  C15  C  CR16  0  -0.241  -4.7906  -3.7833   0.1328
 7FW  C16  C  CR16  0  -0.268  -5.4766  -4.1369   1.2848
 7FW  C17  C  CR16  0  -0.242  -5.4286  -3.2986   2.3925
 7FW  C18  C  CR16  0  -0.298  -4.7004  -2.1204   2.3418
 7FW  C19  C  CR6   0   0.337  -1.4303  -0.1220  -0.4592
 7FW  C20  C  CR16  0  -0.284  -0.7538  -1.3136  -0.2201
 7FW  C21  C  CR16  0  -0.254   0.5953  -1.4253  -0.5170
 7FW  C22  C  CR6   0  -0.062   1.2861  -0.3582  -1.0794
 7FW  C23  C  CR16  0  -0.276   0.5989   0.8250  -1.3409
 7FW  C24  C  CR16  0  -0.268  -0.7385   0.9529  -1.0141
 7FW  C25  C  C     0   0.532   2.7086  -0.4782  -1.5196
 7FW  N26  N  NT    0  -0.444   3.5972  -1.0133  -0.6551
 7FW  O27  O  O     0  -0.493   3.0181  -0.1131  -2.6477
 7FW  C28  C  CH3   0  -0.539   3.3618  -1.2116   0.7626
 7FW  C29  C  CH2   0  -0.406   4.9300  -1.3688  -1.1135
 7FW  C30  C  CR6   0   0.127   5.9810  -0.3891  -0.6603
 7FW  C31  C  CR16  0  -0.289   6.8799   1.8621  -0.7258
 7FW  C32  C  CR16  0  -0.284   5.9419   0.9515  -1.1213
 7FW  C33  C  CR16  0  -0.368   6.9751  -0.7776   0.1975
 7FW  C34  C  CR66  0   0.219   7.9118   1.4767   0.1582
 7FW  C35  C  CR66  0   0.248   7.9591   0.1416   0.6220
 7FW  N36  N  N     0  -0.381   8.9320  -0.2651   1.4698
 7FW  C37  C  CR16  0  -0.115   9.8118   0.6267   1.8293
 7FW  C38  C  CR16  0  -0.116   9.7649   1.9627   1.3637
 7FW  N39  N  N     0  -0.378   8.8386   2.3815   0.5485
 7FW  H1   H  HCR6  0   0.286  -6.8016   3.0300   1.3424
 7FW  H2   H  HCR6  0   0.259  -5.9701  -0.8421  -1.5990
 7FW  H3   H  HCR6  0   0.264  -8.2685  -0.3292  -0.8938
 7FW  H4   H  HOH1  0   0.478  -8.9917   2.4065   1.2077
 7FW  H5   H  HOH1  0   0.481  -4.5376   3.3336   1.2579
 7FW  H6   H  HCH2  0   0.293  -2.3097  -0.6135   1.8072
 7FW  H7   H  HCH2  0   0.295  -3.7809   0.2933   1.7294
 7FW  H8   H  HCR6  0   0.255  -3.5370  -2.3473  -0.8292
 7FW  H9   H  HCR6  0   0.256  -4.8231  -4.4262  -0.7374
 7FW  H10  H  HCR6  0   0.254  -6.0478  -5.0556   1.3197
 7FW  H11  H  HCR6  0   0.255  -5.9656  -3.5603   3.2954
 7FW  H12  H  HCR6  0   0.250  -4.6760  -1.4684   3.2078
 7FW  H13  H  HCR6  0   0.275  -1.2710  -2.1636   0.2061
 7FW  H14  H  HCR6  0   0.273   1.0954  -2.3654  -0.3221
 7FW  H15  H  HCR6  0   0.264   1.1179   1.6675  -1.7791
 7FW  H16  H  HCR6  0   0.270  -1.2381   1.8972  -1.1809
 7FW  H17  H  HCH3  0   0.249   3.1649  -2.2590   0.9975
 7FW  H18  H  HCH3  0   0.261   4.2476  -0.9018   1.3180
 7FW  H19  H  HCH3  0   0.267   2.5314  -0.6085   1.1156
 7FW  H20  H  HCH2  0   0.277   5.1661  -2.3637  -0.7293
 7FW  H21  H  HCH2  0   0.284   4.9246  -1.4366  -2.2000
 7FW  H22  H  HCR6  0   0.269   6.8537   2.8841  -1.0812
 7FW  H23  H  HCR6  0   0.267   5.1584   1.2520  -1.8051
 7FW  H24  H  HCR6  0   0.268   7.0264  -1.7948   0.5675
 7FW  H25  H  HCR6  0   0.278  10.6000   0.3198   2.5074
 7FW  H26  H  HCR6  0   0.278  10.5171   2.6729   1.6875

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
 7FW  C15  C16  aromatic  1.387  0.020  1.387
 7FW  C15  C14  aromatic  1.390  0.020  1.390
 7FW  C16  C17  aromatic  1.390  0.020  1.390
 7FW  O8   C3   single    1.345  0.020  1.345
 7FW  C14  C13  aromatic  1.390  0.020  1.390
 7FW  C17  C18  aromatic  1.386  0.020  1.386
 7FW  C3   C2   aromatic  1.390  0.020  1.390
 7FW  C3   C4   aromatic  1.395  0.020  1.395
 7FW  C2   C1   aromatic  1.391  0.020  1.391
 7FW  C13  C18  aromatic  1.393  0.020  1.393
 7FW  C13  C12  single    1.509  0.020  1.509
 7FW  O10  C9   double    1.217  0.020  1.217
 7FW  C9   C4   single    1.492  0.020  1.492
 7FW  C9   N11  single    1.367  0.020  1.367
 7FW  C4   C5   aromatic  1.390  0.020  1.390
 7FW  C12  N11  single    1.456  0.020  1.456
 7FW  N11  C19  single    1.414  0.020  1.414
 7FW  C20  C19  aromatic  1.391  0.020  1.391
 7FW  C20  C21  aromatic  1.386  0.020  1.386
 7FW  C1   O7   single    1.344  0.020  1.344
 7FW  C1   C6   aromatic  1.394  0.020  1.394
 7FW  C19  C24  aromatic  1.394  0.020  1.394
 7FW  C21  C22  aromatic  1.390  0.020  1.390
 7FW  C5   C6   aromatic  1.382  0.020  1.382
 7FW  C24  C23  aromatic  1.383  0.020  1.383
 7FW  C28  N26  single    1.451  0.020  1.451
 7FW  C22  C23  aromatic  1.393  0.020  1.393
 7FW  C22  C25  single    1.494  0.020  1.494
 7FW  N26  C25  single    1.350  0.020  1.350
 7FW  N26  C29  single    1.454  0.020  1.454
 7FW  C25  O27  double    1.225  0.020  1.225
 7FW  C29  C30  single    1.506  0.020  1.506
 7FW  C30  C33  aromatic  1.369  0.020  1.369
 7FW  C30  C32  aromatic  1.418  0.020  1.418
 7FW  C33  C35  aromatic  1.412  0.020  1.412
 7FW  C32  C31  aromatic  1.366  0.020  1.366
 7FW  C35  N36  aromatic  1.353  0.020  1.353
 7FW  C35  C34  aromatic  1.414  0.020  1.414
 7FW  N36  C37  aromatic  1.303  0.020  1.303
 7FW  C31  C34  aromatic  1.412  0.020  1.412
 7FW  C34  N39  aromatic  1.353  0.020  1.353
 7FW  C37  C38  aromatic  1.416  0.020  1.416
 7FW  N39  C38  aromatic  1.303  0.020  1.303
 7FW  C2   H1   single    0.930  0.020  1.080
 7FW  C5   H2   single    0.930  0.020  1.080
 7FW  C6   H3   single    0.930  0.020  1.080
 7FW  O7   H4   single    0.850  0.020  0.980
 7FW  O8   H5   single    0.850  0.020  0.980
 7FW  C12  H6   single    0.970  0.020  1.090
 7FW  C12  H7   single    0.970  0.020  1.090
 7FW  C14  H8   single    0.930  0.020  1.080
 7FW  C15  H9   single    0.930  0.020  1.080
 7FW  C16  H10  single    0.930  0.020  1.080
 7FW  C17  H11  single    0.930  0.020  1.080
 7FW  C18  H12  single    0.930  0.020  1.080
 7FW  C20  H13  single    0.930  0.020  1.080
 7FW  C21  H14  single    0.930  0.020  1.080
 7FW  C23  H15  single    0.930  0.020  1.080
 7FW  C24  H16  single    0.930  0.020  1.080
 7FW  C28  H17  single    0.970  0.020  1.090
 7FW  C28  H18  single    0.970  0.020  1.090
 7FW  C28  H19  single    0.970  0.020  1.090
 7FW  C29  H20  single    0.970  0.020  1.090
 7FW  C29  H21  single    0.970  0.020  1.090
 7FW  C31  H22  single    0.930  0.020  1.080
 7FW  C32  H23  single    0.930  0.020  1.080
 7FW  C33  H24  single    0.930  0.020  1.080
 7FW  C37  H25  single    0.930  0.020  1.080
 7FW  C38  H26  single    0.930  0.020  1.080

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
 7FW  O7   C1   C6   117.78  3.000
 7FW  C6   C1   C2   120.22  3.000
 7FW  O7   C1   C2   122.00  3.000
 7FW  H1   C2   C3   119.91  3.000
 7FW  H1   C2   C1   120.19  3.000
 7FW  C3   C2   C1   119.90  3.000
 7FW  O8   C3   C4   117.34  3.000
 7FW  C4   C3   C2   120.44  3.000
 7FW  O8   C3   C2   122.22  3.000
 7FW  C9   C4   C5   120.17  3.000
 7FW  C5   C4   C3   118.62  3.000
 7FW  C9   C4   C3   120.96  3.000
 7FW  H2   C5   C6   118.95  3.000
 7FW  H2   C5   C4   119.30  3.000
 7FW  C6   C5   C4   121.74  3.000
 7FW  H3   C6   C5   120.72  3.000
 7FW  H3   C6   C1   120.23  3.000
 7FW  C5   C6   C1   119.05  3.000
 7FW  H4   O7   C1   110.74  3.000
 7FW  H5   O8   C3   110.93  3.000
 7FW  N11  C9   O10  122.38  3.000
 7FW  N11  C9   C4   116.76  3.000
 7FW  O10  C9   C4   120.85  3.000
 7FW  C19  N11  C12  118.41  3.000
 7FW  C19  N11  C9   119.86  3.000
 7FW  C12  N11  C9   121.43  3.000
 7FW  H7   C12  H6   104.99  3.000
 7FW  H7   C12  C13  109.38  3.000
 7FW  H6   C12  C13  109.50  3.000
 7FW  H7   C12  N11  110.01  3.000
 7FW  H6   C12  N11  107.16  3.000
 7FW  C13  C12  N11  115.27  3.000
 7FW  C18  C13  C14  118.73  3.000
 7FW  C18  C13  C12  118.19  3.000
 7FW  C14  C13  C12  123.08  3.000
 7FW  H8   C14  C15  118.83  3.000
 7FW  H8   C14  C13  120.61  3.000
 7FW  C15  C14  C13  120.56  3.000
 7FW  H9   C15  C16  120.10  3.000
 7FW  H9   C15  C14  119.55  3.000
 7FW  C16  C15  C14  120.35  3.000
 7FW  H10  C16  C17  120.29  3.000
 7FW  H10  C16  C15  120.29  3.000
 7FW  C17  C16  C15  119.42  3.000
 7FW  H11  C17  C18  119.77  3.000
 7FW  H11  C17  C16  120.11  3.000
 7FW  C18  C17  C16  120.11  3.000
 7FW  H12  C18  C17  119.58  3.000
 7FW  H12  C18  C13  119.58  3.000
 7FW  C17  C18  C13  120.84  3.000
 7FW  C24  C19  C20  119.20  3.000
 7FW  C24  C19  N11  120.37  3.000
 7FW  C20  C19  N11  120.38  3.000
 7FW  H13  C20  C21  119.10  3.000
 7FW  H13  C20  C19  120.53  3.000
 7FW  C21  C20  C19  120.37  3.000
 7FW  H14  C21  C22  120.66  3.000
 7FW  H14  C21  C20  118.76  3.000
 7FW  C22  C21  C20  120.57  3.000
 7FW  C25  C22  C23  118.86  3.000
 7FW  C25  C22  C21  122.06  3.000
 7FW  C23  C22  C21  118.87  3.000
 7FW  H15  C23  C24  119.18  3.000
 7FW  H15  C23  C22  120.05  3.000
 7FW  C24  C23  C22  120.76  3.000
 7FW  H16  C24  C23  119.43  3.000
 7FW  H16  C24  C19  120.38  3.000
 7FW  C23  C24  C19  120.19  3.000
 7FW  O27  C25  N26  122.77  3.000
 7FW  O27  C25  C22  119.20  3.000
 7FW  N26  C25  C22  118.02  3.000
 7FW  C29  N26  C28  115.06  3.000
 7FW  C29  N26  C25  119.89  3.000
 7FW  C28  N26  C25  124.96  3.000
 7FW  H19  C28  H18  107.33  3.000
 7FW  H19  C28  H17  108.98  3.000
 7FW  H18  C28  H17  108.04  3.000
 7FW  H19  C28  N26  111.47  3.000
 7FW  H18  C28  N26  109.09  3.000
 7FW  H17  C28  N26  111.77  3.000
 7FW  H21  C29  H20  107.18  3.000
 7FW  H21  C29  C30  110.13  3.000
 7FW  H20  C29  C30  109.62  3.000
 7FW  H21  C29  N26  108.99  3.000
 7FW  H20  C29  N26  108.05  3.000
 7FW  C30  C29  N26  112.69  3.000
 7FW  C33  C30  C32  119.46  3.000
 7FW  C32  C30  C29  119.85  3.000
 7FW  C33  C30  C29  120.69  3.000
 7FW  H22  C31  C34  118.74  3.000
 7FW  H22  C31  C32  121.19  3.000
 7FW  C34  C31  C32  120.07  3.000
 7FW  H23  C32  C31  119.66  3.000
 7FW  H23  C32  C30  119.19  3.000
 7FW  C31  C32  C30  121.14  3.000
 7FW  H24  C33  C35  118.39  3.000
 7FW  H24  C33  C30  120.97  3.000
 7FW  C35  C33  C30  120.65  3.000
 7FW  N39  C34  C35  120.92  3.000
 7FW  N39  C34  C31  119.91  3.000
 7FW  C35  C34  C31  119.17  3.000
 7FW  N36  C35  C34  120.89  3.000
 7FW  C34  C35  C33  119.52  3.000
 7FW  N36  C35  C33  119.60  3.000
 7FW  C37  N36  C35  116.91  3.000
 7FW  H25  C37  C38  119.80  3.000
 7FW  H25  C37  N36  118.01  3.000
 7FW  C38  C37  N36  122.19  3.000
 7FW  H26  C38  N39  118.01  3.000
 7FW  H26  C38  C37  119.81  3.000
 7FW  N39  C38  C37  122.18  3.000
 7FW  C38  N39  C34  116.91  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
 7FW  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 7FW  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 7FW  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 7FW  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 7FW  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 7FW  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 7FW  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 7FW  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 7FW  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 7FW  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 7FW  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 7FW  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 7FW  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 7FW  CONST_14  C22  C23  C24  C19     0.00   0.0  0
 7FW  CONST_15  C23  C24  C19  C20     0.00   0.0  0
 7FW  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 7FW  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 7FW  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 7FW  CONST_19  N36  C35  C33  C30   180.00   0.0  0
 7FW  CONST_20  C34  C35  C33  C30     0.00   0.0  0
 7FW  CONST_21  C34  C31  C32  C30     0.00   0.0  0
 7FW  CONST_22  C33  C30  C32  C31     0.00   0.0  0
 7FW  CONST_23  C33  C35  C34  C31     0.00   0.0  0
 7FW  CONST_24  N36  C35  C34  C31   180.00   0.0  0
 7FW  CONST_25  C38  N39  C34  C31   180.00   0.0  0
 7FW  CONST_26  C35  C33  C30  C32     0.00   0.0  0
 7FW  CONST_27  C35  C34  C31  C32     0.00   0.0  0
 7FW  CONST_28  N39  C34  C31  C32   180.00   0.0  0
 7FW  CONST_29  C37  N36  C35  C33   180.00   0.0  0
 7FW  CONST_30  N39  C34  C35  C33   180.00   0.0  0
 7FW  CONST_31  C37  N36  C35  C34     0.00   0.0  0
 7FW  CONST_32  C37  C38  N39  C34     0.00   0.0  0
 7FW  CONST_33  C38  C37  N36  C35     0.00   0.0  0
 7FW  CONST_34  C38  N39  C34  C35     0.00   0.0  0
 7FW  CONST_35  N39  C34  C35  N36     0.00   0.0  0
 7FW  CONST_36  N39  C38  C37  N36     0.00   0.0  0
 7FW  CONST_37  O8   C3   C2   C1    180.00   0.0  0
 7FW  CONST_38  C9   C4   C3   C2    180.00   0.0  0
 7FW  CONST_39  O7   C1   C2   C3    180.00   0.0  0
 7FW  CONST_40  O8   C3   C4   C5    180.00   0.0  0
 7FW  CONST_41  O7   C1   C6   C5    180.00   0.0  0
 7FW  CONST_42  C9   C4   C5   C6    180.00   0.0  0
 7FW  CONST_43  C21  C20  C19  N11   180.00   0.0  0
 7FW  CONST_44  C23  C24  C19  N11   180.00   0.0  0
 7FW  CONST_45  C15  C14  C13  C12   180.00   0.0  0
 7FW  CONST_46  C17  C18  C13  C12   180.00   0.0  0
 7FW  CONST_47  C25  C22  C21  C20   180.00   0.0  0
 7FW  CONST_48  C25  C22  C23  C24   180.00   0.0  0
 7FW  CONST_49  C35  C33  C30  C29   180.00   0.0  0
 7FW  CONST_50  C31  C32  C30  C29   180.00   0.0  0
 7FW  CONST_51  H2   C5   C6   C1    180.00   0.0  0
 7FW  CONST_52  H3   C6   C1   C2    180.00   0.0  0
 7FW  CONST_53  H1   C2   C3   C4    180.00   0.0  0
 7FW  CONST_54  H9   C15  C14  C13   180.00   0.0  0
 7FW  CONST_55  H11  C17  C18  C13   180.00   0.0  0
 7FW  CONST_56  H10  C16  C15  C14   180.00   0.0  0
 7FW  CONST_57  H12  C18  C13  C14   180.00   0.0  0
 7FW  CONST_58  H8   C14  C15  C16   180.00   0.0  0
 7FW  CONST_59  H14  C21  C20  C19   180.00   0.0  0
 7FW  CONST_60  H15  C23  C24  C19   180.00   0.0  0
 7FW  CONST_61  H16  C24  C19  C20   180.00   0.0  0
 7FW  CONST_62  H13  C20  C21  C22   180.00   0.0  0
 7FW  CONST_63  H22  C31  C32  C30   180.00   0.0  0
 7FW  CONST_64  H24  C33  C30  C32   180.00   0.0  0
 7FW  CONST_65  H23  C32  C30  C33   180.00   0.0  0
 7FW  CONST_66  H26  C38  N39  C34   180.00   0.0  0
 7FW  CONST_67  H25  C37  N36  C35   180.00   0.0  0
 7FW  CONST_68  C19  N11  C9   C4    180.00   0.0  0
 7FW  CONST_73  C12  N11  C9   C4      0.00   0.0  0
 7FW  CONST_74  C19  N11  C9   O10     0.00   0.0  0
 7FW  CONST_75  C28  N26  C25  C22     0.00   0.0  0
 7FW  CONST_76  C29  N26  C25  C22   180.00   0.0  0
 7FW  CONST_78  C28  N26  C25  O27   180.00   0.0  0
 7FW  CONST_79  C29  N26  C25  O27     0.00   0.0  0
 7FW  Var_01    O10  C9   C4   C3   -109.33  30.0  2
 7FW  Var_02    C14  C13  C12  N11    15.54  30.0  3
 7FW  Var_03    C19  N11  C12  C13  -105.88  30.0  3
 7FW  Var_04    N26  C25  C22  C21   -49.53  30.0  2
 7FW  Var_05    C33  C30  C29  N26   115.42  30.0  2
 7FW  Var_06    C30  C29  N26  C25   104.61  30.0  3
 7FW  Var_07    H17  C28  N26  C25   104.21  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
 7FW  plan-1  C1   0.020
 7FW  plan-1  C2   0.020
 7FW  plan-1  C3   0.020
 7FW  plan-1  C4   0.020
 7FW  plan-1  C5   0.020
 7FW  plan-1  C6   0.020
 7FW  plan-1  O7   0.020
 7FW  plan-1  O8   0.020
 7FW  plan-1  C9   0.020
 7FW  plan-1  H1   0.020
 7FW  plan-1  H2   0.020
 7FW  plan-1  H3   0.020
 7FW  plan-2  C12  0.020
 7FW  plan-2  C13  0.020
 7FW  plan-2  C14  0.020
 7FW  plan-2  C15  0.020
 7FW  plan-2  C16  0.020
 7FW  plan-2  C17  0.020
 7FW  plan-2  C18  0.020
 7FW  plan-2  H8   0.020
 7FW  plan-2  H9   0.020
 7FW  plan-2  H10  0.020
 7FW  plan-2  H11  0.020
 7FW  plan-2  H12  0.020
 7FW  plan-3  N11  0.020
 7FW  plan-3  C19  0.020
 7FW  plan-3  C20  0.020
 7FW  plan-3  C21  0.020
 7FW  plan-3  C22  0.020
 7FW  plan-3  C23  0.020
 7FW  plan-3  C24  0.020
 7FW  plan-3  C25  0.020
 7FW  plan-3  H13  0.020
 7FW  plan-3  H14  0.020
 7FW  plan-3  H15  0.020
 7FW  plan-3  H16  0.020
 7FW  plan-4  C29  0.020
 7FW  plan-4  C30  0.020
 7FW  plan-4  C31  0.020
 7FW  plan-4  C32  0.020
 7FW  plan-4  C33  0.020
 7FW  plan-4  C34  0.020
 7FW  plan-4  C35  0.020
 7FW  plan-4  N36  0.020
 7FW  plan-4  C37  0.020
 7FW  plan-4  C38  0.020
 7FW  plan-4  N39  0.020
 7FW  plan-4  H22  0.020
 7FW  plan-4  H23  0.020
 7FW  plan-4  H24  0.020
 7FW  plan-4  H25  0.020
 7FW  plan-4  H26  0.020
 7FW  plan-5  C4   0.020
 7FW  plan-5  C9   0.020
 7FW  plan-5  O10  0.020
 7FW  plan-5  N11  0.020
 7FW  plan-5  C12  0.020
 7FW  plan-5  C19  0.020
 7FW  plan-6  C22  0.020
 7FW  plan-6  C25  0.020
 7FW  plan-6  N26  0.020
 7FW  plan-6  O27  0.020
 7FW  plan-6  C28  0.020
 7FW  plan-6  C29  0.020

