# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:55:13 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1
#
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
 7RO  7RO  'tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate'  ligand  62  35  .  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_7RO
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
 7RO  O2    O   O     0  -0.457    2.5701   2.0133  -0.9510
 7RO  C20   C   C     0   0.772    3.2199   1.1743  -0.3831
 7RO  O1    O   O2    0  -0.465    4.4131   1.2992   0.1295
 7RO  C21   C   CT    0   0.179    5.2473   2.4893  -0.0466
 7RO  C24   C   CH3   0  -0.669    4.6056   3.6920   0.6301
 7RO  C23   C   CH3   0  -0.658    6.5359   2.1014   0.6650
 7RO  C22   C   CH3   0  -0.680    5.5162   2.7417  -1.5226
 7RO  N5    N   NR5   0  -0.705    2.7189  -0.1141  -0.1614
 7RO  C4    C   CR5   0   0.337    3.4369  -1.2762   0.1992
 7RO  C3    C   CR5   0  -0.155    4.8776  -1.4142   0.0814
 7RO  C1    C   CR15  0  -0.075    5.7136  -1.1624  -1.0227
 7RO  N1    N   N     0  -0.281    6.9646  -1.4802  -0.7578
 7RO  C2    C   CR15  0   0.028    5.7348  -1.9152   1.0379
 7RO  N     N   NR5   0  -0.267    6.9612  -1.9312   0.4936
 7RO  C     C   CH3   0  -0.506    8.1882  -2.3812   1.1057
 7RO  C19   C   CR56  0   0.477    1.3639  -0.3822  -0.0527
 7RO  C6    C   CR56  0  -0.038    1.2365  -1.7062   0.4094
 7RO  C5    C   CR15  0  -0.443    2.5546  -2.2431   0.5469
 7RO  C18   C   CR16  0  -0.500    0.2447   0.3943  -0.2815
 7RO  C8    C   CR6   0   0.570   -0.9906  -0.2169  -0.0327
 7RO  N2    N   N     0  -0.478   -1.1249  -1.4703   0.3923
 7RO  C7    C   CR16  0  -0.106   -0.0411  -2.1998   0.6080
 7RO  N3    N   NH1   0  -0.792   -2.1192   0.5541  -0.2431
 7RO  C9    C   CR6   0   0.449   -3.4558   0.2431  -0.1964
 7RO  C17   C   CR16  0  -0.320   -3.9770  -1.0300   0.0752
 7RO  C16   C   CR16  0  -0.241   -5.3399  -1.2616   0.0685
 7RO  C12   C   CR6   0  -0.093   -6.2507  -0.2431  -0.1869
 7RO  C11   C   CR16  0  -0.227   -5.7564   1.0351  -0.4200
 7RO  C10   C   CR6   0  -0.156   -4.3968   1.2634  -0.4420
 7RO  CL    CL  CL    0  -0.118   -3.8459   2.8778  -0.7821
 7RO  C13   C   C     0   0.513   -7.7269  -0.4403  -0.1015
 7RO  O     O   O     0  -0.495   -8.4121   0.3604   0.5260
 7RO  N4    N   NT    0  -0.442   -8.2527  -1.5295  -0.6968
 7RO  C15   C   CH3   0  -0.525   -9.6526  -1.8377  -0.4848
 7RO  C14   C   CH3   0  -0.535   -7.6113  -2.2833  -1.7572
 7RO  H241  H   HCH3  0   0.242    4.3416   3.4684   1.6646
 7RO  H242  H   HCH3  0   0.241    5.3234   4.5128   0.6426
 7RO  H243  H   HCH3  0   0.249    3.7167   4.0359   0.1065
 7RO  H231  H   HCH3  0   0.245    6.9903   1.2217   0.2076
 7RO  H232  H   HCH3  0   0.234    7.2482   2.9232   0.6011
 7RO  H233  H   HCH3  0   0.240    6.3605   1.8887   1.7202
 7RO  H221  H   HCH3  0   0.250    4.6297   3.0706  -2.0610
 7RO  H222  H   HCH3  0   0.246    6.2656   3.5287  -1.6137
 7RO  H223  H   HCH3  0   0.242    5.9151   1.8507  -2.0091
 7RO  H5    H   HCR5  0   0.266    2.8190  -3.2530   0.8172
 7RO  H1    H   HCR5  0   0.258    5.4389  -0.7743  -1.9923
 7RO  H2    H   HCR5  0   0.294    5.5479  -2.2380   2.0494
 7RO  HC1   H   HCH3  0   0.261    8.9278  -1.5836   1.0978
 7RO  HC2   H   HCH3  0   0.259    7.9867  -2.6647   2.1344
 7RO  HC3   H   HCH3  0   0.261    8.5844  -3.2431   0.5724
 7RO  H18   H   HCR6  0   0.291    0.2943   1.4100  -0.6426
 7RO  H7    H   HCR6  0   0.266   -0.2001  -3.2149   0.9551
 7RO  H3    H   HNH1  0   0.405   -1.9137   1.5050  -0.5080
 7RO  H17   H   HCR6  0   0.300   -3.3005  -1.8389   0.2916
 7RO  H16   H   HCR6  0   0.271   -5.6881  -2.2633   0.2871
 7RO  H11   H   HCR6  0   0.280   -6.4350   1.8581  -0.6013
 7RO  H151  H   HCH3  0   0.239  -10.2984  -1.3023  -1.1852
 7RO  H152  H   HCH3  0   0.247   -9.8013  -2.9059  -0.6336
 7RO  H153  H   HCH3  0   0.252   -9.9576  -1.5891   0.5281
 7RO  H141  H   HCH3  0   0.245   -7.3775  -3.3009  -1.4403
 7RO  H142  H   HCH3  0   0.256   -8.2830  -2.3401  -2.6152
 7RO  H143  H   HCH3  0   0.263   -6.6963  -1.8033  -2.0882

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
 7RO  O2   C20   double    1.204  0.020  1.204
 7RO  C20  O1    single    1.305  0.020  1.305
 7RO  C20  N5    single    1.400  0.020  1.400
 7RO  O1   C21   single    1.464  0.020  1.464
 7RO  C21  C24   single    1.522  0.020  1.522
 7RO  C21  C23   single    1.522  0.020  1.522
 7RO  C21  C22   single    1.521  0.020  1.521
 7RO  N5   C4    aromatic  1.413  0.020  1.413
 7RO  N5   C19   aromatic  1.386  0.020  1.386
 7RO  C4   C3    single    1.452  0.020  1.452
 7RO  C4   C5    aromatic  1.354  0.020  1.354
 7RO  C3   C1    aromatic  1.408  0.020  1.408
 7RO  C3   C2    aromatic  1.379  0.020  1.379
 7RO  C1   N1    aromatic  1.318  0.020  1.318
 7RO  N1   N     aromatic  1.330  0.020  1.330
 7RO  C2   N     aromatic  1.342  0.020  1.342
 7RO  N    C     single    1.443  0.020  1.443
 7RO  C19  C6    aromatic  1.408  0.020  1.408
 7RO  C19  C18   aromatic  1.381  0.020  1.381
 7RO  C6   C5    aromatic  1.430  0.020  1.430
 7RO  C6   C7    aromatic  1.384  0.020  1.384
 7RO  C18  C8    aromatic  1.401  0.020  1.401
 7RO  C8   N2    aromatic  1.330  0.020  1.330
 7RO  C8   N3    single    1.383  0.020  1.383
 7RO  N2   C7    aromatic  1.324  0.020  1.324
 7RO  N3   C9    single    1.373  0.020  1.373
 7RO  C9   C17   aromatic  1.402  0.020  1.402
 7RO  C9   C10   aromatic  1.409  0.020  1.409
 7RO  C17  C16   aromatic  1.382  0.020  1.382
 7RO  C16  C12   aromatic  1.390  0.020  1.390
 7RO  C12  C11   aromatic  1.390  0.020  1.390
 7RO  C12  C13   single    1.492  0.020  1.492
 7RO  C11  C10   aromatic  1.379  0.020  1.379
 7RO  C10  CL    single    1.739  0.020  1.739
 7RO  C13  O     double    1.227  0.020  1.227
 7RO  C13  N4    single    1.348  0.020  1.348
 7RO  N4   C15   single    1.449  0.020  1.449
 7RO  N4   C14   single    1.451  0.020  1.451
 7RO  C24  H241  single    0.970  0.020  1.090
 7RO  C24  H242  single    0.970  0.020  1.090
 7RO  C24  H243  single    0.970  0.020  1.090
 7RO  C23  H231  single    0.970  0.020  1.090
 7RO  C23  H232  single    0.970  0.020  1.090
 7RO  C23  H233  single    0.970  0.020  1.090
 7RO  C22  H221  single    0.970  0.020  1.090
 7RO  C22  H222  single    0.970  0.020  1.090
 7RO  C22  H223  single    0.970  0.020  1.090
 7RO  C5   H5    single    0.930  0.020  1.080
 7RO  C1   H1    single    0.930  0.020  1.080
 7RO  C2   H2    single    0.930  0.020  1.080
 7RO  C    HC1   single    0.970  0.020  1.090
 7RO  C    HC2   single    0.970  0.020  1.090
 7RO  C    HC3   single    0.970  0.020  1.090
 7RO  C18  H18   single    0.930  0.020  1.080
 7RO  C7   H7    single    0.930  0.020  1.080
 7RO  N3   H3    single    0.860  0.020  1.020
 7RO  C17  H17   single    0.930  0.020  1.080
 7RO  C16  H16   single    0.930  0.020  1.080
 7RO  C11  H11   single    0.930  0.020  1.080
 7RO  C15  H151  single    0.970  0.020  1.090
 7RO  C15  H152  single    0.970  0.020  1.090
 7RO  C15  H153  single    0.970  0.020  1.090
 7RO  C14  H141  single    0.970  0.020  1.090
 7RO  C14  H142  single    0.970  0.020  1.090
 7RO  C14  H143  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
 7RO  N5    C20  O1    110.68  3.000
 7RO  N5    C20  O2    121.54  3.000
 7RO  O1    C20  O2    127.76  3.000
 7RO  C21   O1   C20   123.49  3.000
 7RO  C22   C21  C23   110.26  3.000
 7RO  C22   C21  C24   112.01  3.000
 7RO  C23   C21  C24   110.51  3.000
 7RO  C22   C21  O1    110.63  3.000
 7RO  C23   C21  O1    102.65  3.000
 7RO  C24   C21  O1    110.41  3.000
 7RO  H243  C24  H242  107.79  3.000
 7RO  H243  C24  H241  108.88  3.000
 7RO  H242  C24  H241  107.63  3.000
 7RO  H243  C24  C21   112.36  3.000
 7RO  H242  C24  C21   108.80  3.000
 7RO  H241  C24  C21   111.21  3.000
 7RO  H233  C23  H232  108.00  3.000
 7RO  H233  C23  H231  108.38  3.000
 7RO  H232  C23  H231  108.14  3.000
 7RO  H233  C23  C21   111.46  3.000
 7RO  H232  C23  C21   109.51  3.000
 7RO  H231  C23  C21   111.23  3.000
 7RO  H223  C22  H222  107.51  3.000
 7RO  H223  C22  H221  108.92  3.000
 7RO  H222  C22  H221  107.48  3.000
 7RO  H223  C22  C21   111.21  3.000
 7RO  H222  C22  C21   108.80  3.000
 7RO  H221  C22  C21   112.72  3.000
 7RO  C19   N5   C4    108.53  3.000
 7RO  C19   N5   C20   122.71  3.000
 7RO  C4    N5   C20   127.99  3.000
 7RO  C5    C4   C3    126.82  3.000
 7RO  C5    C4   N5    108.76  3.000
 7RO  C3    C4   N5    124.17  3.000
 7RO  C2    C3   C1    103.88  3.000
 7RO  C2    C3   C4    126.52  3.000
 7RO  C1    C3   C4    129.48  3.000
 7RO  H1    C1   N1    120.58  3.000
 7RO  H1    C1   C3    128.13  3.000
 7RO  N1    C1   C3    111.28  3.000
 7RO  N     N1   C1    105.57  3.000
 7RO  H2    C2   N     122.37  3.000
 7RO  H2    C2   C3    130.69  3.000
 7RO  N     C2   C3    106.93  3.000
 7RO  C     N    C2    127.50  3.000
 7RO  C     N    N1    120.17  3.000
 7RO  C2    N    N1    112.33  3.000
 7RO  HC3   C    HC2   108.97  3.000
 7RO  HC3   C    HC1   109.25  3.000
 7RO  HC2   C    HC1   108.93  3.000
 7RO  HC3   C    N     110.41  3.000
 7RO  HC2   C    N     108.99  3.000
 7RO  HC1   C    N     110.27  3.000
 7RO  C18   C19  C6    120.64  3.000
 7RO  C18   C19  N5    132.11  3.000
 7RO  C6    C19  N5    107.23  3.000
 7RO  C7    C6   C5    134.69  3.000
 7RO  C7    C6   C19   117.77  3.000
 7RO  C5    C6   C19   107.53  3.000
 7RO  H5    C5   C6    126.99  3.000
 7RO  H5    C5   C4    124.98  3.000
 7RO  C6    C5   C4    107.93  3.000
 7RO  H18   C18  C8    120.72  3.000
 7RO  H18   C18  C19   123.18  3.000
 7RO  C8    C18  C19   116.09  3.000
 7RO  N3    C8   N2    119.44  3.000
 7RO  N3    C8   C18   116.71  3.000
 7RO  N2    C8   C18   123.85  3.000
 7RO  C7    N2   C8    119.24  3.000
 7RO  H7    C7   N2    116.60  3.000
 7RO  H7    C7   C6    121.01  3.000
 7RO  N2    C7   C6    122.39  3.000
 7RO  H3    N3   C9    114.89  3.000
 7RO  H3    N3   C8    113.54  3.000
 7RO  C9    N3   C8    131.53  3.000
 7RO  C10   C9   C17   116.28  3.000
 7RO  C10   C9   N3    118.69  3.000
 7RO  C17   C9   N3    125.03  3.000
 7RO  H17   C17  C16   119.64  3.000
 7RO  H17   C17  C9    119.18  3.000
 7RO  C16   C17  C9    121.17  3.000
 7RO  H16   C16  C12   120.28  3.000
 7RO  H16   C16  C17   118.10  3.000
 7RO  C12   C16  C17   121.61  3.000
 7RO  C13   C12  C11   118.89  3.000
 7RO  C13   C12  C16   122.75  3.000
 7RO  C11   C12  C16   118.14  3.000
 7RO  H11   C11  C10   119.33  3.000
 7RO  H11   C11  C12   120.30  3.000
 7RO  C10   C11  C12   120.37  3.000
 7RO  CL    C10  C11   117.98  3.000
 7RO  CL    C10  C9    119.63  3.000
 7RO  C11   C10  C9    122.39  3.000
 7RO  N4    C13  O     122.38  3.000
 7RO  N4    C13  C12   117.87  3.000
 7RO  O     C13  C12   119.72  3.000
 7RO  C14   N4   C15   115.06  3.000
 7RO  C14   N4   C13   124.77  3.000
 7RO  C15   N4   C13   118.95  3.000
 7RO  H153  C15  H152  108.27  3.000
 7RO  H153  C15  H151  108.63  3.000
 7RO  H152  C15  H151  108.21  3.000
 7RO  H153  C15  N4    111.03  3.000
 7RO  H152  C15  N4    108.70  3.000
 7RO  H151  C15  N4    111.90  3.000
 7RO  H143  C14  H142  107.60  3.000
 7RO  H143  C14  H141  108.69  3.000
 7RO  H142  C14  H141  108.17  3.000
 7RO  H143  C14  N4    111.47  3.000
 7RO  H142  C14  N4    109.25  3.000
 7RO  H141  C14  N4    111.54  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
 7RO  CONST_03  C6    C5   C4   N5     0.00   0.0  0
 7RO  CONST_04  C5    C6   C19  N5     0.00   0.0  0
 7RO  CONST_05  C7    C6   C19  N5   180.00   0.0  0
 7RO  CONST_06  C8    C18  C19  N5   180.00   0.0  0
 7RO  CONST_07  C6    C19  N5   C4     0.00   0.0  0
 7RO  CONST_08  C18   C19  N5   C4   180.00   0.0  0
 7RO  CONST_09  N1    C1   C3   C4   180.00   0.0  0
 7RO  CONST_10  N     C2   C3   C4   180.00   0.0  0
 7RO  CONST_11  C19   C6   C5   C4     0.00   0.0  0
 7RO  CONST_12  C7    C6   C5   C4   180.00   0.0  0
 7RO  CONST_13  C19   N5   C4   C3   180.00   0.0  0
 7RO  CONST_14  C6    C5   C4   C3   180.00   0.0  0
 7RO  CONST_15  N     N1   C1   C3     0.00   0.0  0
 7RO  CONST_16  N1    N    C2   C3     0.00   0.0  0
 7RO  CONST_18  N     C2   C3   C1     0.00   0.0  0
 7RO  CONST_19  C2    N    N1   C1     0.00   0.0  0
 7RO  CONST_20  C2    C3   C1   N1     0.00   0.0  0
 7RO  CONST_22  C5    C4   N5   C19    0.00   0.0  0
 7RO  CONST_23  N2    C7   C6   C19    0.00   0.0  0
 7RO  CONST_24  N2    C8   C18  C19    0.00   0.0  0
 7RO  CONST_25  C8    C18  C19  C6     0.00   0.0  0
 7RO  CONST_26  C8    N2   C7   C6     0.00   0.0  0
 7RO  CONST_27  C18   C19  C6   C5   180.00   0.0  0
 7RO  CONST_28  N2    C7   C6   C5   180.00   0.0  0
 7RO  CONST_29  C7    C6   C19  C18    0.00   0.0  0
 7RO  CONST_30  C7    N2   C8   C18    0.00   0.0  0
 7RO  CONST_31  C12   C16  C17  C9     0.00   0.0  0
 7RO  CONST_32  C12   C11  C10  C9     0.00   0.0  0
 7RO  CONST_33  C11   C10  C9   C17    0.00   0.0  0
 7RO  CONST_34  C11   C12  C16  C17    0.00   0.0  0
 7RO  CONST_35  C10   C9   C17  C16    0.00   0.0  0
 7RO  CONST_36  C10   C11  C12  C16    0.00   0.0  0
 7RO  CONST_38  C5    C4   N5   C20  180.00   0.0  0
 7RO  CONST_39  C6    C19  N5   C20  180.00   0.0  0
 7RO  CONST_40  C18   C19  N5   C20    0.00   0.0  0
 7RO  CONST_41  C     N    C2   C3   180.00   0.0  0
 7RO  CONST_42  C     N    N1   C1   180.00   0.0  0
 7RO  CONST_43  N3    C8   C18  C19  180.00   0.0  0
 7RO  CONST_44  N3    C8   N2   C7   180.00   0.0  0
 7RO  CONST_45  C16   C17  C9   N3   180.00   0.0  0
 7RO  CONST_46  C11   C10  C9   N3   180.00   0.0  0
 7RO  CONST_47  CL    C10  C9   C17  180.00   0.0  0
 7RO  CONST_48  C13   C12  C16  C17  180.00   0.0  0
 7RO  CONST_49  CL    C10  C11  C12  180.00   0.0  0
 7RO  CONST_50  C13   C12  C11  C10  180.00   0.0  0
 7RO  CONST_51  H5    C5   C4   N5   180.00   0.0  0
 7RO  CONST_52  H18   C18  C19  N5     0.00   0.0  0
 7RO  CONST_53  H1    C1   C3   C4     0.00   0.0  0
 7RO  CONST_54  H2    C2   C3   C4     0.00   0.0  0
 7RO  CONST_55  H7    C7   C6   C19  180.00   0.0  0
 7RO  CONST_56  H16   C16  C17  C9   180.00   0.0  0
 7RO  CONST_57  H11   C11  C10  C9   180.00   0.0  0
 7RO  CONST_58  H17   C17  C16  C12  180.00   0.0  0
 7RO  CONST_59  C15   N4   C13  C12  180.00   0.0  0
 7RO  CONST_61  C15   N4   C13  O      0.00   0.0  0
 7RO  Var_01    C9    N3   C8   C18  174.32  30.0  2
 7RO  Var_02    C17   C9   N3   C8    -1.22  30.0  2
 7RO  Var_03    C4    N5   C20  O2   164.16  30.0  2
 7RO  Var_04    O     C13  C12  C16  131.31  30.0  2
 7RO  Var_05    HC1   C    N    N1    57.88  30.0  2
 7RO  Var_06    N5    C20  O1   C21  174.13  30.0  1
 7RO  Var_07    C24   C21  O1   C20   65.22  30.0  3
 7RO  Var_08    H241  C24  C21  O1    51.43  30.0  3
 7RO  Var_09    H231  C23  C21  O1    60.55  30.0  3
 7RO  Var_10    H221  C22  C21  O1    70.02  30.0  3
 7RO  Var_11    H151  C15  N4   C13   85.56  30.0  3
 7RO  Var_12    H141  C14  N4   C13  115.78  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
 7RO  plan-1  C4   0.020
 7RO  plan-1  C3   0.020
 7RO  plan-1  C1   0.020
 7RO  plan-1  N1   0.020
 7RO  plan-1  C2   0.020
 7RO  plan-1  N    0.020
 7RO  plan-1  C    0.020
 7RO  plan-1  H1   0.020
 7RO  plan-1  H2   0.020
 7RO  plan-2  N3   0.020
 7RO  plan-2  C9   0.020
 7RO  plan-2  C17  0.020
 7RO  plan-2  C16  0.020
 7RO  plan-2  C12  0.020
 7RO  plan-2  C11  0.020
 7RO  plan-2  C10  0.020
 7RO  plan-2  CL   0.020
 7RO  plan-2  C13  0.020
 7RO  plan-2  H17  0.020
 7RO  plan-2  H16  0.020
 7RO  plan-2  H11  0.020
 7RO  plan-3  C20  0.020
 7RO  plan-3  N5   0.020
 7RO  plan-3  C4   0.020
 7RO  plan-3  C3   0.020
 7RO  plan-3  C19  0.020
 7RO  plan-3  C6   0.020
 7RO  plan-3  C5   0.020
 7RO  plan-3  C18  0.020
 7RO  plan-3  C8   0.020
 7RO  plan-3  N2   0.020
 7RO  plan-3  C7   0.020
 7RO  plan-3  N3   0.020
 7RO  plan-3  H5   0.020
 7RO  plan-3  H18  0.020
 7RO  plan-3  H7   0.020
 7RO  plan-4  C12  0.020
 7RO  plan-4  C13  0.020
 7RO  plan-4  O    0.020
 7RO  plan-4  N4   0.020
 7RO  plan-4  C15  0.020
 7RO  plan-4  C14  0.020
 7RO  plan-5  O2   0.020
 7RO  plan-5  C20  0.020
 7RO  plan-5  O1   0.020
 7RO  plan-5  N5   0.020

