2JI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N11 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.46Å | 1.47Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C9 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | O16 | doub | 1.21Å | 1.21Å | |
| C15 | O17 | sing | 1.34Å | 1.34Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| O17 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.3° | 119.8° |
| C5 | C6 | N11 | 131.8° | 133.5° |
| C5 | C6 | C7 | 119.7° | 119.4° |
| C6 | C5 | H4 | 119.8° | 120.1° |
| C5 | C4 | C3 | 120.6° | 120.7° |
| C5 | C4 | H1 | 119.7° | 119.6° |
| C4 | C5 | H4 | 119.9° | 120.1° |
| C6 | N11 | C10 | 109.2° | 109.8° |
| N11 | C6 | C7 | 108.5° | 107.1° |
| C6 | N11 | H14 | 125.4° | 125.1° |
| N11 | C10 | C13 | 124.3° | 125.0° |
| N11 | C10 | C9 | 110.6° | 110.0° |
| C10 | N11 | H14 | 125.4° | 125.1° |
| C6 | C7 | C9 | 104.6° | 106.1° |
| C6 | C7 | C8 | 118.9° | 119.9° |
| C4 | C3 | C8 | 120.6° | 120.5° |
| C4 | C3 | C2 | 118.5° | 119.8° |
| C3 | C4 | H1 | 119.7° | 119.7° |
| C13 | C10 | C9 | 125.0° | 125.1° |
| C10 | C13 | H6 | 109.5° | 109.5° |
| C10 | C13 | H7 | 109.5° | 109.5° |
| C10 | C13 | H8 | 109.5° | 109.5° |
| C10 | C9 | C7 | 107.1° | 107.0° |
| C10 | C9 | C14 | 123.7° | 126.5° |
| C1 | C2 | C3 | 108.6° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 109.7° | 109.4° |
| C1 | C2 | H13 | 109.7° | 109.5° |
| C9 | C7 | C8 | 136.6° | 134.1° |
| C7 | C9 | C14 | 129.2° | 126.5° |
| C7 | C8 | C3 | 119.9° | 119.8° |
| C7 | C8 | H5 | 120.0° | 120.1° |
| C8 | C3 | C2 | 120.9° | 119.7° |
| C3 | C8 | H5 | 120.0° | 120.2° |
| C3 | C2 | H12 | 109.7° | 109.5° |
| C3 | C2 | H13 | 109.7° | 109.5° |
| C9 | C14 | C15 | 112.2° | 109.4° |
| C9 | C14 | H2 | 108.8° | 109.5° |
| C9 | C14 | H3 | 108.8° | 109.5° |
| C14 | C15 | O16 | 119.8° | 120.0° |
| C14 | C15 | O17 | 119.6° | 120.0° |
| C15 | C14 | H2 | 108.8° | 109.5° |
| C15 | C14 | H3 | 108.8° | 109.5° |
| O16 | C15 | O17 | 120.6° | 120.0° |
| C15 | O17 | H15 | 109.5° | 117.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.4° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | N11 | C7 | 179.8° | 180.0° |
| C5 | C6 | N11 | C10 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C6 | C7 | C9 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.4° | 179.7° |
| C5 | C6 | N11 | H14 | 0.3° | 0.0° |
| C4 | C5 | C6 | N11 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 0.4° | 0.0° |
| C5 | C4 | C3 | C2 | 179.6° | 179.7° |
| C6 | N11 | C10 | H14 | 180.0° | 179.9° |
| C6 | N11 | C10 | C13 | 179.9° | 180.0° |
| C6 | N11 | C10 | C9 | 0.2° | 0.0° |
| N11 | C6 | C7 | C9 | 0.0° | 0.0° |
| N11 | C6 | C7 | C8 | 179.9° | 180.0° |
| N11 | C6 | C5 | H4 | 0.6° | 0.0° |
| C10 | N11 | C6 | C7 | 0.1° | 0.0° |
| N11 | C10 | C13 | C9 | 179.7° | 180.0° |
| N11 | C10 | C9 | C7 | 0.2° | 0.0° |
| N11 | C10 | C9 | C14 | 179.5° | 180.0° |
| N11 | C10 | C13 | H6 | 89.9° | 90.0° |
| N11 | C10 | C13 | H7 | 150.2° | 30.0° |
| N11 | C10 | C13 | H8 | 30.1° | 150.0° |
| C6 | C7 | C9 | C10 | 0.1° | 0.0° |
| C6 | C7 | C9 | C8 | 179.9° | 180.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.1° |
| C6 | C7 | C9 | C14 | 179.4° | 180.0° |
| C7 | C6 | C5 | H4 | 179.6° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 179.9° |
| C7 | C6 | N11 | H14 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 45.3° | 90.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.1° |
| C4 | C3 | C8 | C2 | 179.9° | 179.7° |
| C3 | C4 | C5 | H4 | 179.3° | 180.0° |
| C4 | C3 | C8 | H5 | 179.8° | 179.9° |
| C4 | C3 | C2 | H12 | 74.6° | 150.1° |
| C4 | C3 | C2 | H13 | 165.1° | 30.0° |
| C13 | C10 | C9 | C7 | 179.9° | 180.0° |
| C13 | C10 | C9 | C14 | 0.7° | 0.1° |
| C10 | C13 | H6 | H7 | 120.0° | 120.1° |
| C10 | C13 | H6 | H8 | 120.0° | 120.0° |
| C10 | C13 | H7 | H8 | 120.0° | 120.0° |
| C13 | C10 | N11 | H14 | 0.1° | 0.0° |
| C10 | C9 | C7 | C14 | 179.3° | 180.0° |
| C10 | C9 | C7 | C8 | 179.8° | 180.0° |
| C10 | C9 | C14 | C15 | 155.3° | 90.0° |
| C10 | C9 | C14 | H2 | 84.3° | 29.9° |
| C10 | C9 | C14 | H3 | 34.9° | 150.0° |
| C9 | C10 | C13 | H6 | 89.8° | 89.9° |
| C9 | C10 | C13 | H7 | 30.1° | 150.0° |
| C9 | C10 | C13 | H8 | 150.2° | 30.0° |
| C9 | C10 | N11 | H14 | 179.8° | 180.0° |
| C1 | C2 | C3 | C8 | 134.8° | 90.3° |
| C1 | C2 | C3 | H12 | 119.9° | 119.9° |
| C1 | C2 | C3 | H13 | 119.9° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H12 | H13 | 120.4° | 120.0° |
| C9 | C7 | C8 | C3 | 179.5° | 179.9° |
| C7 | C9 | C14 | C15 | 25.5° | 90.0° |
| C7 | C9 | C14 | H2 | 94.9° | 150.0° |
| C7 | C9 | C14 | H3 | 145.9° | 30.0° |
| C9 | C7 | C8 | H5 | 0.5° | 0.1° |
| C7 | C8 | C3 | H5 | 180.0° | 179.9° |
| C7 | C8 | C3 | C2 | 179.9° | 179.8° |
| C8 | C7 | C9 | C14 | 0.5° | 0.0° |
| C8 | C3 | C4 | H1 | 179.7° | 179.7° |
| C8 | C3 | C2 | H12 | 105.3° | 29.6° |
| C8 | C3 | C2 | H13 | 14.9° | 149.7° |
| C2 | C3 | C4 | H1 | 0.4° | 0.0° |
| C2 | C3 | C8 | H5 | 0.1° | 0.4° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 60.0° |
| C3 | C2 | H12 | H13 | 120.4° | 120.1° |
| C9 | C14 | C15 | H2 | 120.4° | 120.0° |
| C9 | C14 | C15 | H3 | 120.4° | 120.0° |
| C9 | C14 | C15 | O16 | 80.5° | 0.0° |
| C9 | C14 | C15 | O17 | 99.8° | 180.0° |
| C9 | C14 | H2 | H3 | 118.7° | 120.0° |
| C14 | C15 | O16 | O17 | 179.7° | 180.0° |
| C15 | C14 | H2 | H3 | 118.7° | 120.0° |
| C14 | C15 | O17 | H15 | 179.7° | 180.0° |
| O16 | C15 | C14 | H2 | 39.9° | 120.0° |
| O16 | C15 | C14 | H3 | 159.1° | 120.0° |
| O16 | C15 | O17 | H15 | 0.0° | 0.0° |
| O17 | C15 | C14 | H2 | 139.8° | 60.0° |
| O17 | C15 | C14 | H3 | 20.7° | 60.0° |
| H1 | C4 | C5 | H4 | 0.6° | 0.3° |
| H6 | C13 | H7 | H8 | 120.0° | 119.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.1° |
| H9 | C1 | C2 | H12 | 60.1° | 60.0° |
| H9 | C1 | C2 | H13 | 60.1° | 60.0° |
| H10 | C1 | C2 | H12 | 59.9° | 180.0° |
| H10 | C1 | C2 | H13 | 179.8° | 60.0° |
| H11 | C1 | C2 | H12 | 179.9° | 60.0° |
| H11 | C1 | C2 | H13 | 59.9° | 180.0° |
