# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:10:10 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
#
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
 351  351  1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea  ligand  67  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_351
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
 351  N1    N  NH2   0  -0.792   -9.6651   4.9006   0.2831
 351  C2    C  CH2   0  -0.341   -9.5782   3.8583  -0.7256
 351  C3    C  CR6   0   0.081   -8.6197   2.7668  -0.3248
 351  C4    C  CR16  0  -0.270   -8.5771   2.2843   0.9817
 351  C5    C  CR16  0  -0.301   -7.7157   1.2581   1.3351
 351  C6    C  CR6   0   0.070   -6.8647   0.6752   0.3934
 351  C7    C  CR16  0  -0.299   -6.9054   1.1630  -0.9122
 351  C8    C  CR16  0  -0.294   -7.7645   2.1945  -1.2610
 351  C9    C  CR6   0  -0.010   -5.9475  -0.4185   0.7646
 351  C10   C  CR16  0  -0.125   -6.3642  -1.4181   1.6635
 351  N11   N  N     0  -0.418   -5.6130  -2.4294   2.0637
 351  C12   C  CR56  0   0.473   -4.3971  -2.4734   1.5470
 351  N13   N  NR15  0  -0.666   -3.4421  -3.4004   1.8268
 351  C14   C  CR15  0  -0.039   -2.3170  -3.1121   1.1143
 351  C15   C  CR5   0  -0.056   -2.5076  -1.9888   0.3504
 351  C16   C  CR6   0   0.094   -1.5289  -1.3791  -0.5488
 351  C17   C  CR16  0  -0.359   -1.9239  -0.7780  -1.7456
 351  C18   C  CR16  0  -0.233   -0.9715  -0.2184  -2.5812
 351  C19   C  CR16  0  -0.325    0.3802  -0.2469  -2.2689
 351  C20   C  CR6   0   0.410    0.7893  -0.8610  -1.0839
 351  N21   N  NH1   0  -0.790    2.1158  -0.9237  -0.6534
 351  C22   C  C     0   0.715    3.2453  -0.8622  -1.4244
 351  O23   O  O     0  -0.495    3.2415  -0.7036  -2.6312
 351  N24   N  NH1   0  -0.776    4.3913  -1.0106  -0.6892
 351  C25   C  CR6   0   0.274    5.6769  -0.9519  -1.2444
 351  C26   C  CR16  0  -0.285    6.0365  -1.7109  -2.3512
 351  C27   C  CR16  0  -0.276    7.3223  -1.6437  -2.8687
 351  C28   C  CR16  0  -0.258    8.2674  -0.8299  -2.2642
 351  C29   C  CR16  0  -0.344    7.9312  -0.0763  -1.1475
 351  C30   C  CR6   0   0.325    6.6382  -0.1282  -0.6456
 351  O31   O  O2    0  -0.516    6.2120   0.5962   0.4253
 351  C32   C  CR6   0   0.306    7.1388   1.2526   1.1996
 351  C33   C  CR16  0  -0.305    7.3273   2.6133   1.0165
 351  C34   C  CR16  0  -0.254    8.2307   3.2864   1.8291
 351  C35   C  CR16  0  -0.255    8.9399   2.6020   2.8070
 351  C36   C  CR16  0  -0.253    8.7400   1.2378   2.9779
 351  C37   C  CR16  0  -0.298    7.8386   0.5549   2.1735
 351  C38   C  CR16  0  -0.443   -0.1725  -1.4080  -0.2341
 351  C39   C  CR56  0   0.018   -3.8516  -1.5601   0.6172
 351  C40   C  CR16  0  -0.322   -4.6634  -0.4962   0.2374
 351  HN1   H  HNH2  0   0.343   -8.7914   5.4113   0.3152
 351  HN1A  H  HNH2  0   0.353  -10.3694   5.5726   0.0070
 351  H2    H  HCH2  0   0.239  -10.5751   3.4219  -0.8409
 351  H2A   H  HCH2  0   0.214   -9.2954   4.2230  -1.7221
 351  H4    H  HCR6  0   0.247   -9.2177   2.7270   1.7335
 351  H5    H  HCR6  0   0.249   -7.6931   0.9224   2.3647
 351  H7    H  HCR6  0   0.249   -6.2698   0.7258  -1.6725
 351  H8    H  HCR6  0   0.249   -7.7709   2.5539  -2.2836
 351  H10   H  HCR6  0   0.256   -7.3722  -1.3886   2.0633
 351  HN13  H  HNR5  0   0.416   -3.5567  -4.1908   2.4407
 351  H14   H  HCR5  0   0.297   -1.4484  -3.7474   1.1852
 351  H17   H  HCR6  0   0.246   -2.9657  -0.7681  -2.0373
 351  H18   H  HCR6  0   0.258   -1.2840   0.2517  -3.5047
 351  H19   H  HCR6  0   0.272    1.0909   0.2110  -2.9374
 351  HN21  H  HNH1  0   0.411    2.2340  -1.1912   0.3117
 351  HN24  H  HNH1  0   0.406    4.3296  -0.9431   0.3156
 351  H26   H  HCR6  0   0.267    5.3090  -2.3696  -2.8038
 351  H27   H  HCR6  0   0.257    7.5833  -2.2371  -3.7345
 351  H28   H  HCR6  0   0.262    9.2754  -0.7776  -2.6532
 351  H29   H  HCR6  0   0.281    8.6756   0.5582  -0.6850
 351  H33   H  HCR6  0   0.274    6.7726   3.1406   0.2508
 351  H34   H  HCR6  0   0.265    8.3818   4.3491   1.6919
 351  H35   H  HCR6  0   0.261    9.6429   3.1311   3.4365
 351  H36   H  HCR6  0   0.265    9.2845   0.6994   3.7424
 351  H37   H  HCR6  0   0.275    7.6751  -0.5073   2.3064
 351  H38   H  HCR6  0   0.260    0.1438  -1.8553   0.7017
 351  H40   H  HCR6  0   0.259   -4.3023   0.2740  -0.4334

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
 351  N1   C2    single    1.453  0.020  1.453
 351  C2   C3    single    1.507  0.020  1.507
 351  C3   C4    aromatic  1.393  0.020  1.393
 351  C3   C8    aromatic  1.391  0.020  1.391
 351  C4   C5    aromatic  1.386  0.020  1.386
 351  C5   C6    aromatic  1.397  0.020  1.397
 351  C6   C7    aromatic  1.394  0.020  1.394
 351  C6   C9    single    1.475  0.020  1.475
 351  C7   C8    aromatic  1.387  0.020  1.387
 351  C9   C10   aromatic  1.407  0.020  1.407
 351  C9   C40   aromatic  1.390  0.020  1.390
 351  C10  N11   aromatic  1.322  0.020  1.322
 351  N11  C12   aromatic  1.322  0.020  1.322
 351  C12  N13   aromatic  1.360  0.020  1.360
 351  C12  C39   aromatic  1.413  0.020  1.413
 351  N13  C14   aromatic  1.363  0.020  1.363
 351  C14  C15   aromatic  1.372  0.020  1.372
 351  C15  C16   single    1.462  0.020  1.462
 351  C15  C39   aromatic  1.436  0.020  1.436
 351  C16  C17   aromatic  1.396  0.020  1.396
 351  C16  C38   aromatic  1.393  0.020  1.393
 351  C17  C18   aromatic  1.385  0.020  1.385
 351  C18  C19   aromatic  1.388  0.020  1.388
 351  C19  C20   aromatic  1.396  0.020  1.396
 351  C20  N21   single    1.396  0.020  1.396
 351  C20  C38   aromatic  1.395  0.020  1.395
 351  N21  C22   single    1.369  0.020  1.369
 351  C22  O23   double    1.217  0.020  1.217
 351  C22  N24   single    1.370  0.020  1.370
 351  N24  C25   single    1.402  0.020  1.402
 351  C25  C26   aromatic  1.389  0.020  1.389
 351  C25  C30   aromatic  1.400  0.020  1.400
 351  C26  C27   aromatic  1.388  0.020  1.388
 351  C27  C28   aromatic  1.386  0.020  1.386
 351  C28  C29   aromatic  1.388  0.020  1.388
 351  C29  C30   aromatic  1.388  0.020  1.388
 351  C30  O31   single    1.361  0.020  1.361
 351  O31  C32   single    1.375  0.020  1.375
 351  C32  C33   aromatic  1.386  0.020  1.386
 351  C32  C37   aromatic  1.387  0.020  1.387
 351  C33  C34   aromatic  1.389  0.020  1.389
 351  C34  C35   aromatic  1.388  0.020  1.388
 351  C35  C36   aromatic  1.389  0.020  1.389
 351  C36  C37   aromatic  1.388  0.020  1.388
 351  C39  C40   aromatic  1.391  0.020  1.391
 351  N1   HN1   single    0.890  0.020  1.040
 351  N1   HN1A  single    0.890  0.020  1.040
 351  C2   H2    single    0.970  0.020  1.090
 351  C2   H2A   single    0.970  0.020  1.090
 351  C4   H4    single    0.930  0.020  1.080
 351  C5   H5    single    0.930  0.020  1.080
 351  C7   H7    single    0.930  0.020  1.080
 351  C8   H8    single    0.930  0.020  1.080
 351  C10  H10   single    0.930  0.020  1.080
 351  N13  HN13  single    0.860  0.020  1.020
 351  C14  H14   single    0.930  0.020  1.080
 351  C17  H17   single    0.930  0.020  1.080
 351  C18  H18   single    0.930  0.020  1.080
 351  C19  H19   single    0.930  0.020  1.080
 351  N21  HN21  single    0.860  0.020  1.020
 351  N24  HN24  single    0.860  0.020  1.020
 351  C26  H26   single    0.930  0.020  1.080
 351  C27  H27   single    0.930  0.020  1.080
 351  C28  H28   single    0.930  0.020  1.080
 351  C29  H29   single    0.930  0.020  1.080
 351  C33  H33   single    0.930  0.020  1.080
 351  C34  H34   single    0.930  0.020  1.080
 351  C35  H35   single    0.930  0.020  1.080
 351  C36  H36   single    0.930  0.020  1.080
 351  C37  H37   single    0.930  0.020  1.080
 351  C38  H38   single    0.930  0.020  1.080
 351  C40  H40   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
 351  HN1A  N1   HN1  105.92  3.000
 351  HN1A  N1   C2   109.18  3.000
 351  HN1   N1   C2   109.41  3.000
 351  H2A   C2   H2   105.75  3.000
 351  H2A   C2   C3   108.55  3.000
 351  H2    C2   C3   108.58  3.000
 351  H2A   C2   N1   114.02  3.000
 351  H2    C2   N1   107.74  3.000
 351  C3    C2   N1   111.90  3.000
 351  C8    C3   C4   118.02  3.000
 351  C8    C3   C2   120.66  3.000
 351  C4    C3   C2   121.31  3.000
 351  H4    C4   C5   119.58  3.000
 351  H4    C4   C3   119.44  3.000
 351  C5    C4   C3   120.97  3.000
 351  H5    C5   C6   119.92  3.000
 351  H5    C5   C4   119.01  3.000
 351  C6    C5   C4   121.06  3.000
 351  C9    C6   C7   120.88  3.000
 351  C9    C6   C5   121.24  3.000
 351  C7    C6   C5   117.87  3.000
 351  H7    C7   C8   119.15  3.000
 351  H7    C7   C6   119.93  3.000
 351  C8    C7   C6   120.91  3.000
 351  H8    C8   C7   119.17  3.000
 351  H8    C8   C3   119.66  3.000
 351  C7    C8   C3   121.16  3.000
 351  C40   C9   C10  118.42  3.000
 351  C40   C9   C6   121.36  3.000
 351  C10   C9   C6   120.22  3.000
 351  H10   C10  N11  115.93  3.000
 351  H10   C10  C9   119.41  3.000
 351  N11   C10  C9   124.65  3.000
 351  C12   N11  C10  115.46  3.000
 351  C39   C12  N13  107.75  3.000
 351  C39   C12  N11  126.22  3.000
 351  N13   C12  N11  126.03  3.000
 351  HN13  N13  C14  125.35  3.000
 351  HN13  N13  C12  125.48  3.000
 351  C14   N13  C12  109.14  3.000
 351  H14   C14  C15  129.12  3.000
 351  H14   C14  N13  120.40  3.000
 351  C15   C14  N13  110.47  3.000
 351  C39   C15  C16  128.04  3.000
 351  C39   C15  C14  105.73  3.000
 351  C16   C15  C14  126.22  3.000
 351  C38   C16  C17  118.56  3.000
 351  C38   C16  C15  120.28  3.000
 351  C17   C16  C15  121.15  3.000
 351  H17   C17  C18  119.72  3.000
 351  H17   C17  C16  120.49  3.000
 351  C18   C17  C16  119.77  3.000
 351  H18   C18  C19  118.83  3.000
 351  H18   C18  C17  119.45  3.000
 351  C19   C18  C17  121.72  3.000
 351  H19   C19  C20  121.34  3.000
 351  H19   C19  C18  119.61  3.000
 351  C20   C19  C18  119.05  3.000
 351  C38   C20  N21  116.72  3.000
 351  C38   C20  C19  119.18  3.000
 351  N21   C20  C19  124.06  3.000
 351  HN21  N21  C22  117.01  3.000
 351  HN21  N21  C20  114.74  3.000
 351  C22   N21  C20  127.46  3.000
 351  N24   C22  O23  123.29  3.000
 351  N24   C22  N21  112.53  3.000
 351  O23   C22  N21  124.17  3.000
 351  HN24  N24  C25  116.60  3.000
 351  HN24  N24  C22  118.43  3.000
 351  C25   N24  C22  123.39  3.000
 351  C30   C25  C26  118.96  3.000
 351  C30   C25  N24  119.01  3.000
 351  C26   C25  N24  122.01  3.000
 351  H26   C26  C27  119.81  3.000
 351  H26   C26  C25  119.49  3.000
 351  C27   C26  C25  120.69  3.000
 351  H27   C27  C28  120.44  3.000
 351  H27   C27  C26  119.70  3.000
 351  C28   C27  C26  119.85  3.000
 351  H28   C28  C29  119.25  3.000
 351  H28   C28  C27  120.46  3.000
 351  C29   C28  C27  120.29  3.000
 351  H29   C29  C30  120.55  3.000
 351  H29   C29  C28  119.70  3.000
 351  C30   C29  C28  119.74  3.000
 351  O31   C30  C29  123.80  3.000
 351  O31   C30  C25  115.75  3.000
 351  C29   C30  C25  120.46  3.000
 351  C32   O31  C30  119.08  3.000
 351  C37   C32  C33  121.19  3.000
 351  C37   C32  O31  119.69  3.000
 351  C33   C32  O31  119.09  3.000
 351  H33   C33  C34  120.73  3.000
 351  H33   C33  C32  120.13  3.000
 351  C34   C33  C32  119.15  3.000
 351  H34   C34  C35  120.14  3.000
 351  H34   C34  C33  119.51  3.000
 351  C35   C34  C33  120.35  3.000
 351  H35   C35  C36  120.14  3.000
 351  H35   C35  C34  120.05  3.000
 351  C36   C35  C34  119.81  3.000
 351  H36   C36  C37  119.44  3.000
 351  H36   C36  C35  120.20  3.000
 351  C37   C36  C35  120.35  3.000
 351  H37   C37  C36  120.63  3.000
 351  H37   C37  C32  120.22  3.000
 351  C36   C37  C32  119.15  3.000
 351  H38   C38  C20  119.10  3.000
 351  H38   C38  C16  119.19  3.000
 351  C20   C38  C16  121.71  3.000
 351  C40   C39  C15  136.38  3.000
 351  C40   C39  C12  116.66  3.000
 351  C15   C39  C12  106.90  3.000
 351  H40   C40  C39  121.22  3.000
 351  H40   C40  C9   120.19  3.000
 351  C39   C40  C9   118.57  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
 351  CONST_01  C6    C5   C4   C3     0.00   0.0  0
 351  CONST_02  C6    C7   C8   C3     0.00   0.0  0
 351  CONST_03  C7    C8   C3   C4     0.00   0.0  0
 351  CONST_04  C7    C6   C5   C4     0.00   0.0  0
 351  CONST_05  C9    C6   C5   C4   180.00   0.0  0
 351  CONST_06  C8    C3   C4   C5     0.00   0.0  0
 351  CONST_07  C8    C7   C6   C5     0.00   0.0  0
 351  CONST_10  N11   C10  C9   C6   180.00   0.0  0
 351  CONST_11  C39   C40  C9   C6   180.00   0.0  0
 351  CONST_14  C9    C6   C7   C8   180.00   0.0  0
 351  CONST_15  C12   N11  C10  C9     0.00   0.0  0
 351  CONST_16  C12   C39  C40  C9     0.00   0.0  0
 351  CONST_17  C15   C39  C40  C9   180.00   0.0  0
 351  CONST_18  C39   C40  C9   C10    0.00   0.0  0
 351  CONST_19  N13   C12  N11  C10  180.00   0.0  0
 351  CONST_20  C39   C12  N11  C10    0.00   0.0  0
 351  CONST_21  C40   C9   C10  N11    0.00   0.0  0
 351  CONST_22  C14   N13  C12  N11  180.00   0.0  0
 351  CONST_23  C15   C39  C12  N11  180.00   0.0  0
 351  CONST_24  C40   C39  C12  N11    0.00   0.0  0
 351  CONST_25  C15   C14  N13  C12    0.00   0.0  0
 351  CONST_26  C14   C15  C39  C12    0.00   0.0  0
 351  CONST_27  C16   C15  C39  C12  180.00   0.0  0
 351  CONST_28  C15   C39  C12  N13    0.00   0.0  0
 351  CONST_29  C40   C39  C12  N13  180.00   0.0  0
 351  CONST_30  C16   C15  C14  N13  180.00   0.0  0
 351  CONST_31  C39   C15  C14  N13    0.00   0.0  0
 351  CONST_32  C39   C12  N13  C14    0.00   0.0  0
 351  CONST_35  C40   C39  C15  C14  180.00   0.0  0
 351  CONST_36  C18   C17  C16  C15  180.00   0.0  0
 351  CONST_37  C20   C38  C16  C15  180.00   0.0  0
 351  CONST_38  C40   C39  C15  C16    0.00   0.0  0
 351  CONST_39  C19   C18  C17  C16    0.00   0.0  0
 351  CONST_40  C19   C20  C38  C16    0.00   0.0  0
 351  CONST_42  C20   C38  C16  C17    0.00   0.0  0
 351  CONST_43  C20   C19  C18  C17    0.00   0.0  0
 351  CONST_44  C38   C16  C17  C18    0.00   0.0  0
 351  CONST_45  C38   C20  C19  C18    0.00   0.0  0
 351  CONST_46  C28   C27  C26  C25    0.00   0.0  0
 351  CONST_47  C28   C29  C30  C25    0.00   0.0  0
 351  CONST_48  C29   C30  C25  C26    0.00   0.0  0
 351  CONST_49  C29   C28  C27  C26    0.00   0.0  0
 351  CONST_50  C30   C25  C26  C27    0.00   0.0  0
 351  CONST_51  C30   C29  C28  C27    0.00   0.0  0
 351  CONST_52  C35   C34  C33  C32    0.00   0.0  0
 351  CONST_53  C35   C36  C37  C32    0.00   0.0  0
 351  CONST_54  C36   C37  C32  C33    0.00   0.0  0
 351  CONST_55  C36   C35  C34  C33    0.00   0.0  0
 351  CONST_56  C37   C32  C33  C34    0.00   0.0  0
 351  CONST_57  C37   C36  C35  C34    0.00   0.0  0
 351  CONST_59  C5    C4   C3   C2   180.00   0.0  0
 351  CONST_60  C7    C8   C3   C2   180.00   0.0  0
 351  CONST_61  N21   C20  C38  C16  180.00   0.0  0
 351  CONST_62  N21   C20  C19  C18  180.00   0.0  0
 351  CONST_63  C27   C26  C25  N24  180.00   0.0  0
 351  CONST_64  C29   C30  C25  N24  180.00   0.0  0
 351  CONST_65  O31   C30  C25  C26  180.00   0.0  0
 351  CONST_66  O31   C30  C29  C28  180.00   0.0  0
 351  CONST_67  C34   C33  C32  O31  180.00   0.0  0
 351  CONST_68  C36   C37  C32  O31  180.00   0.0  0
 351  CONST_69  H5    C5   C4   C3   180.00   0.0  0
 351  CONST_70  H7    C7   C8   C3   180.00   0.0  0
 351  CONST_71  H8    C8   C3   C4   180.00   0.0  0
 351  CONST_72  H4    C4   C5   C6   180.00   0.0  0
 351  CONST_73  H10   C10  C9   C6     0.00   0.0  0
 351  CONST_74  H40   C40  C9   C6     0.00   0.0  0
 351  CONST_75  HN13  N13  C12  N11    0.00   0.0  0
 351  CONST_76  H14   C14  N13  C12  180.00   0.0  0
 351  CONST_77  H17   C17  C16  C15    0.00   0.0  0
 351  CONST_78  H38   C38  C16  C15    0.00   0.0  0
 351  CONST_79  H18   C18  C17  C16  180.00   0.0  0
 351  CONST_80  H19   C19  C18  C17  180.00   0.0  0
 351  CONST_81  H27   C27  C26  C25  180.00   0.0  0
 351  CONST_82  H29   C29  C30  C25  180.00   0.0  0
 351  CONST_83  H28   C28  C27  C26  180.00   0.0  0
 351  CONST_84  H26   C26  C27  C28  180.00   0.0  0
 351  CONST_85  H34   C34  C33  C32  180.00   0.0  0
 351  CONST_86  H36   C36  C37  C32  180.00   0.0  0
 351  CONST_87  H37   C37  C32  C33  180.00   0.0  0
 351  CONST_88  H35   C35  C34  C33  180.00   0.0  0
 351  CONST_89  H33   C33  C34  C35  180.00   0.0  0
 351  CONST_94  HN21  N21  C20  C19  180.00   0.0  0
 351  CONST_96  O23   C22  N21  C20    0.00   0.0  0
 351  CONST_97  C25   N24  C22  O23    0.00   0.0  0
 351  CONST_98  N24   C22  N21  C20  180.00   0.0  0
 351  CONST_99  C25   N24  C22  N21  180.00   0.0  0
 351  Var_01    C33   C32  O31  C30  100.53  30.0  2
 351  Var_02    C4    C3   C2   N1    41.42  30.0  2
 351  Var_03    HN1   N1   C2   C3    68.84  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
 351  plan-1  C2    0.020
 351  plan-1  C3    0.020
 351  plan-1  C4    0.020
 351  plan-1  C5    0.020
 351  plan-1  C6    0.020
 351  plan-1  C7    0.020
 351  plan-1  C8    0.020
 351  plan-1  C9    0.020
 351  plan-1  H4    0.020
 351  plan-1  H5    0.020
 351  plan-1  H7    0.020
 351  plan-1  H8    0.020
 351  plan-2  C15   0.020
 351  plan-2  C16   0.020
 351  plan-2  C17   0.020
 351  plan-2  C18   0.020
 351  plan-2  C19   0.020
 351  plan-2  C20   0.020
 351  plan-2  N21   0.020
 351  plan-2  C38   0.020
 351  plan-2  H17   0.020
 351  plan-2  H18   0.020
 351  plan-2  H19   0.020
 351  plan-2  H38   0.020
 351  plan-3  N24   0.020
 351  plan-3  C25   0.020
 351  plan-3  C26   0.020
 351  plan-3  C27   0.020
 351  plan-3  C28   0.020
 351  plan-3  C29   0.020
 351  plan-3  C30   0.020
 351  plan-3  O31   0.020
 351  plan-3  H26   0.020
 351  plan-3  H27   0.020
 351  plan-3  H28   0.020
 351  plan-3  H29   0.020
 351  plan-4  O31   0.020
 351  plan-4  C32   0.020
 351  plan-4  C33   0.020
 351  plan-4  C34   0.020
 351  plan-4  C35   0.020
 351  plan-4  C36   0.020
 351  plan-4  C37   0.020
 351  plan-4  H33   0.020
 351  plan-4  H34   0.020
 351  plan-4  H35   0.020
 351  plan-4  H36   0.020
 351  plan-4  H37   0.020
 351  plan-5  C6    0.020
 351  plan-5  C9    0.020
 351  plan-5  C10   0.020
 351  plan-5  N11   0.020
 351  plan-5  C12   0.020
 351  plan-5  N13   0.020
 351  plan-5  C14   0.020
 351  plan-5  C15   0.020
 351  plan-5  C16   0.020
 351  plan-5  C39   0.020
 351  plan-5  C40   0.020
 351  plan-5  H10   0.020
 351  plan-5  HN13  0.020
 351  plan-5  H14   0.020
 351  plan-5  H40   0.020
 351  plan-6  C20   0.020
 351  plan-6  N21   0.020
 351  plan-6  C22   0.020
 351  plan-6  O23   0.020
 351  plan-6  N24   0.020
 351  plan-6  C25   0.020
 351  plan-6  HN21  0.020
 351  plan-6  HN24  0.020

