I49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I02 | C13 | sing | 2.10Å | 2.09Å | |
| C11 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C12 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | CL01 | sing | 1.74Å | 1.72Å | |
| C06 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | N01 | sing | 1.47Å | 1.45Å | |
| N01 | C14 | sing | 1.37Å | 1.30Å | |
| N03 | C14 | doub | 1.30Å | 1.38Å | |
| C14 | N02 | sing | 1.38Å | 1.38Å | |
| N04 | C15 | doub | 1.30Å | 1.38Å | |
| N02 | C15 | sing | 1.38Å | 1.31Å | |
| C15 | N05 | sing | 1.37Å | 1.37Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N02 | H9 | sing | 0.97Å | 1.00Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| N04 | H11 | sing | 0.97Å | 1.00Å | |
| N05 | H12 | sing | 0.97Å | 1.00Å | |
| N05 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I02 | C13 | C11 | 118.8° | 120.0° |
| I02 | C13 | C12 | 120.9° | 120.0° |
| C09 | C11 | C13 | 120.0° | 120.0° |
| C11 | C09 | C07 | 119.5° | 120.0° |
| C11 | C09 | H5 | 120.2° | 120.0° |
| C09 | C11 | H7 | 120.0° | 120.0° |
| C11 | C13 | C12 | 120.2° | 119.9° |
| C13 | C11 | H7 | 120.0° | 120.0° |
| C09 | C07 | C10 | 120.9° | 120.0° |
| C09 | C07 | C06 | 120.3° | 120.0° |
| C07 | C09 | H5 | 120.2° | 120.0° |
| C13 | C12 | C10 | 119.6° | 119.9° |
| C13 | C12 | CL01 | 120.1° | 120.0° |
| C10 | C07 | C06 | 118.8° | 120.0° |
| C07 | C10 | C12 | 119.7° | 120.0° |
| C07 | C10 | H6 | 120.2° | 120.0° |
| C07 | C06 | C08 | 116.4° | 109.5° |
| C07 | C06 | H1 | 107.7° | 109.5° |
| C07 | C06 | H2 | 107.7° | 109.5° |
| C10 | C12 | CL01 | 120.3° | 120.0° |
| C12 | C10 | H6 | 120.1° | 120.0° |
| C06 | C08 | N01 | 112.6° | 109.5° |
| C08 | C06 | H1 | 107.7° | 109.5° |
| C08 | C06 | H2 | 107.7° | 109.5° |
| C06 | C08 | H3 | 108.7° | 109.5° |
| C06 | C08 | H4 | 108.7° | 109.5° |
| C08 | N01 | C14 | 120.4° | 120.0° |
| N01 | C08 | H3 | 108.7° | 109.5° |
| N01 | C08 | H4 | 108.7° | 109.4° |
| C08 | N01 | H8 | 119.8° | 120.0° |
| N01 | C14 | N03 | 129.8° | 120.0° |
| N01 | C14 | N02 | 113.1° | 120.0° |
| C14 | N01 | H8 | 119.8° | 120.0° |
| N03 | C14 | N02 | 117.1° | 120.0° |
| C14 | N03 | H10 | 112.0° | 120.0° |
| C14 | N02 | C15 | 115.8° | 120.0° |
| C14 | N02 | H9 | 122.1° | 120.0° |
| N04 | C15 | N02 | 122.7° | 120.0° |
| N04 | C15 | N05 | 111.0° | 120.0° |
| C15 | N04 | H11 | 112.0° | 120.0° |
| N02 | C15 | N05 | 126.4° | 120.0° |
| C15 | N02 | H9 | 122.1° | 120.0° |
| C15 | N05 | H12 | 120.0° | 120.0° |
| C15 | N05 | H13 | 120.0° | 120.0° |
| H1 | C06 | H2 | 109.5° | 109.4° |
| H3 | C08 | H4 | 109.5° | 109.5° |
| H12 | N05 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I02 | C13 | C11 | C09 | 179.9° | 180.0° |
| I02 | C13 | C11 | C12 | 180.0° | 179.7° |
| I02 | C13 | C12 | C10 | 179.9° | 179.8° |
| I02 | C13 | C12 | CL01 | 0.1° | 0.2° |
| I02 | C13 | C11 | H7 | 0.1° | 0.0° |
| C09 | C11 | C13 | H7 | 180.0° | 179.9° |
| C11 | C09 | C07 | H5 | 180.0° | 179.9° |
| C09 | C11 | C13 | C12 | 0.1° | 0.3° |
| C11 | C09 | C07 | C10 | 1.0° | 0.1° |
| C11 | C09 | C07 | C06 | 179.9° | 179.8° |
| C13 | C11 | C09 | C07 | 0.7° | 0.1° |
| C11 | C13 | C12 | C10 | 0.1° | 0.5° |
| C11 | C13 | C12 | CL01 | 180.0° | 179.9° |
| C13 | C11 | C09 | H5 | 179.3° | 180.0° |
| C09 | C07 | C10 | C06 | 178.9° | 179.7° |
| C09 | C07 | C10 | C12 | 0.8° | 0.3° |
| C09 | C07 | C06 | C08 | 36.0° | 89.7° |
| C09 | C07 | C06 | H1 | 85.0° | 30.4° |
| C09 | C07 | C06 | H2 | 156.9° | 150.3° |
| C09 | C07 | C10 | H6 | 179.2° | 179.7° |
| C07 | C09 | C11 | H7 | 179.4° | 179.9° |
| C13 | C12 | C10 | C07 | 0.2° | 0.5° |
| C13 | C12 | C10 | CL01 | 179.9° | 179.6° |
| C13 | C12 | C10 | H6 | 179.8° | 179.5° |
| C12 | C13 | C11 | H7 | 179.9° | 179.7° |
| C07 | C10 | C12 | H6 | 180.0° | 179.9° |
| C07 | C10 | C12 | CL01 | 179.7° | 180.0° |
| C10 | C07 | C06 | C08 | 145.1° | 90.0° |
| C10 | C07 | C06 | H1 | 93.9° | 150.0° |
| C10 | C07 | C06 | H2 | 24.1° | 30.0° |
| C10 | C07 | C09 | H5 | 179.0° | 180.0° |
| C06 | C07 | C10 | C12 | 179.7° | 179.9° |
| C07 | C06 | C08 | H1 | 121.0° | 120.0° |
| C07 | C06 | C08 | H2 | 121.0° | 120.0° |
| C07 | C06 | C08 | N01 | 112.9° | 180.0° |
| C07 | C06 | H1 | H2 | 116.9° | 120.0° |
| C07 | C06 | C08 | H3 | 7.5° | 60.0° |
| C07 | C06 | C08 | H4 | 126.6° | 60.0° |
| C06 | C07 | C09 | H5 | 0.1° | 0.4° |
| C06 | C07 | C10 | H6 | 0.3° | 0.0° |
| CL01 | C12 | C10 | H6 | 0.3° | 0.1° |
| C06 | C08 | N01 | H3 | 120.5° | 120.0° |
| C06 | C08 | N01 | H4 | 120.5° | 120.0° |
| C06 | C08 | N01 | C14 | 99.2° | 180.0° |
| C08 | C06 | H1 | H2 | 116.9° | 120.0° |
| C06 | C08 | H3 | H4 | 118.6° | 120.0° |
| C06 | C08 | N01 | H8 | 80.8° | 0.0° |
| C08 | N01 | C14 | H8 | 180.0° | 180.0° |
| C08 | N01 | C14 | N03 | 1.1° | 4.3° |
| C08 | N01 | C14 | N02 | 178.5° | 175.7° |
| N01 | C08 | C06 | H1 | 126.1° | 60.0° |
| N01 | C08 | C06 | H2 | 8.1° | 60.0° |
| N01 | C08 | H3 | H4 | 118.6° | 120.0° |
| N01 | C14 | N03 | N02 | 179.6° | 180.0° |
| N01 | C14 | N02 | C15 | 80.3° | 6.4° |
| C14 | N01 | C08 | H3 | 21.2° | 60.0° |
| C14 | N01 | C08 | H4 | 140.3° | 60.0° |
| N01 | C14 | N02 | H9 | 99.7° | 173.6° |
| N01 | C14 | N03 | H10 | 179.6° | 175.0° |
| N03 | C14 | N02 | C15 | 99.4° | 173.6° |
| N03 | C14 | N01 | H8 | 178.9° | 175.7° |
| N03 | C14 | N02 | H9 | 80.6° | 6.4° |
| C14 | N02 | C15 | N04 | 8.1° | 6.7° |
| C14 | N02 | C15 | H9 | 180.0° | 180.0° |
| C14 | N02 | C15 | N05 | 172.1° | 173.2° |
| N02 | C14 | N01 | H8 | 1.5° | 4.2° |
| N02 | C14 | N03 | H10 | 0.0° | 5.0° |
| N04 | C15 | N02 | N05 | 179.8° | 179.9° |
| N04 | C15 | N02 | H9 | 171.9° | 173.3° |
| N04 | C15 | N05 | H12 | 179.8° | 179.9° |
| N04 | C15 | N05 | H13 | 0.2° | 0.0° |
| N02 | C15 | N04 | H11 | 179.8° | 180.0° |
| N02 | C15 | N05 | H12 | 0.0° | 0.0° |
| N02 | C15 | N05 | H13 | 180.0° | 179.9° |
| N05 | C15 | N02 | H9 | 7.9° | 6.8° |
| N05 | C15 | N04 | H11 | 0.0° | 0.0° |
| C15 | N05 | H12 | H13 | 180.0° | 179.9° |
| H1 | C06 | C08 | H3 | 113.4° | 180.0° |
| H1 | C06 | C08 | H4 | 5.6° | 60.0° |
| H2 | C06 | C08 | H3 | 128.5° | 60.0° |
| H2 | C06 | C08 | H4 | 112.4° | 180.0° |
| H3 | C08 | N01 | H8 | 158.8° | 120.0° |
| H4 | C08 | N01 | H8 | 39.7° | 120.0° |
| H5 | C09 | C11 | H7 | 0.6° | 0.1° |
