IJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.46Å | Aromatic |
| C6 | N7 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.50Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.49Å | |
| C9 | O12 | sing | 1.36Å | 1.39Å | |
| O12 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.51Å | 1.46Å | |
| C19 | N15 | sing | 1.47Å | 1.41Å | |
| C14 | N15 | sing | 1.35Å | 1.42Å | Aromatic |
| C14 | N18 | doub | 1.30Å | 1.34Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.40Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.41Å | Aromatic |
| C17 | C20 | sing | 1.48Å | 1.43Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.1° | 121.0° |
| C2 | C1 | C4 | 122.0° | 120.9° |
| C2 | C1 | H15 | 119.0° | 119.6° |
| C1 | C2 | H16 | 119.0° | 119.5° |
| C2 | C3 | C6 | 118.1° | 119.7° |
| C3 | C2 | H16 | 119.0° | 119.5° |
| C2 | C3 | H17 | 121.0° | 120.1° |
| C1 | C4 | C5 | 118.9° | 119.8° |
| C4 | C1 | H15 | 119.0° | 119.5° |
| C1 | C4 | H18 | 120.5° | 120.1° |
| C3 | C6 | C5 | 120.5° | 119.3° |
| C3 | C6 | N7 | 117.0° | 121.0° |
| C6 | C3 | H17 | 120.9° | 120.2° |
| C4 | C5 | C6 | 118.4° | 119.4° |
| C4 | C5 | N10 | 118.9° | 121.0° |
| C5 | C4 | H18 | 120.5° | 120.1° |
| C5 | C6 | N7 | 122.5° | 119.7° |
| C6 | C5 | N10 | 122.7° | 119.6° |
| C6 | N7 | C8 | 116.5° | 119.8° |
| C5 | N10 | C9 | 112.6° | 119.7° |
| N7 | C8 | C9 | 120.4° | 120.6° |
| N7 | C8 | C11 | 119.8° | 119.7° |
| N10 | C9 | C8 | 125.4° | 120.6° |
| N10 | C9 | O12 | 121.6° | 119.8° |
| C9 | C8 | C11 | 119.8° | 119.7° |
| C8 | C9 | O12 | 113.1° | 119.7° |
| C8 | C11 | H1 | 109.5° | 109.5° |
| C8 | C11 | H2 | 109.5° | 109.5° |
| C8 | C11 | H3 | 109.4° | 109.5° |
| C9 | O12 | C13 | 118.7° | 117.0° |
| O12 | C13 | C14 | 115.2° | 109.5° |
| O12 | C13 | H4 | 108.0° | 109.5° |
| O12 | C13 | H5 | 108.0° | 109.5° |
| C13 | C14 | N15 | 128.6° | 125.5° |
| C13 | C14 | N18 | 119.9° | 125.5° |
| C14 | C13 | H4 | 108.0° | 109.5° |
| C14 | C13 | H5 | 108.0° | 109.5° |
| C19 | N15 | C14 | 127.7° | 126.3° |
| C19 | N15 | C16 | 126.2° | 126.3° |
| N15 | C19 | H7 | 109.5° | 109.4° |
| N15 | C19 | H8 | 109.4° | 109.5° |
| N15 | C19 | H9 | 109.4° | 109.5° |
| N15 | C14 | N18 | 111.5° | 109.0° |
| C14 | N15 | C16 | 106.1° | 107.4° |
| C14 | N18 | C17 | 105.6° | 109.2° |
| N15 | C16 | C17 | 105.5° | 106.7° |
| N15 | C16 | H6 | 127.2° | 126.7° |
| N18 | C17 | C16 | 111.2° | 107.7° |
| N18 | C17 | C20 | 119.9° | 126.1° |
| C16 | C17 | C20 | 128.9° | 126.2° |
| C17 | C16 | H6 | 127.3° | 126.6° |
| C17 | C20 | C21 | 119.1° | 120.2° |
| C17 | C20 | C25 | 120.9° | 120.1° |
| C21 | C20 | C25 | 119.9° | 119.7° |
| C20 | C21 | C22 | 121.1° | 119.9° |
| C20 | C21 | H10 | 119.4° | 120.0° |
| C20 | C25 | C24 | 118.3° | 119.8° |
| C20 | C25 | H14 | 120.8° | 120.1° |
| C21 | C22 | C23 | 119.9° | 120.2° |
| C22 | C21 | H10 | 119.4° | 120.1° |
| C21 | C22 | H11 | 120.0° | 119.9° |
| C25 | C24 | C23 | 122.3° | 120.1° |
| C25 | C24 | H13 | 118.8° | 119.9° |
| C24 | C25 | H14 | 120.9° | 120.1° |
| C22 | C23 | C24 | 118.3° | 120.2° |
| C23 | C22 | H11 | 120.0° | 119.9° |
| C22 | C23 | H12 | 120.9° | 119.9° |
| C24 | C23 | H12 | 120.8° | 119.8° |
| C23 | C24 | H13 | 118.8° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.4° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H7 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H16 | 180.0° | 179.9° |
| C2 | C1 | C4 | H15 | 180.0° | 179.7° |
| C1 | C2 | C3 | C6 | 0.7° | 0.1° |
| C2 | C1 | C4 | C5 | 0.6° | 0.3° |
| C1 | C2 | C3 | H17 | 179.3° | 180.0° |
| C2 | C1 | C4 | H18 | 179.3° | 179.6° |
| C3 | C2 | C1 | C4 | 0.2° | 0.0° |
| C2 | C3 | C6 | H17 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 1.2° | 0.3° |
| C2 | C3 | C6 | N7 | 179.7° | 180.0° |
| C3 | C2 | C1 | H15 | 179.8° | 179.7° |
| C1 | C4 | C5 | H18 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.1° | 0.5° |
| C1 | C4 | C5 | N10 | 179.0° | 180.0° |
| C4 | C1 | C2 | H16 | 179.7° | 180.0° |
| C3 | C6 | C5 | C4 | 0.8° | 0.6° |
| C3 | C6 | C5 | N7 | 179.1° | 179.7° |
| C3 | C6 | C5 | N10 | 179.9° | 180.0° |
| C3 | C6 | N7 | C8 | 177.4° | 180.0° |
| C6 | C3 | C2 | H16 | 179.3° | 180.0° |
| C4 | C5 | C6 | N10 | 179.1° | 179.5° |
| C4 | C5 | C6 | N7 | 179.9° | 179.8° |
| C4 | C5 | N10 | C9 | 178.3° | 179.5° |
| C5 | C4 | C1 | H15 | 179.4° | 180.0° |
| C5 | C6 | N7 | C8 | 1.7° | 0.4° |
| C6 | C5 | N10 | C9 | 2.6° | 0.0° |
| C5 | C6 | C3 | H17 | 178.8° | 179.7° |
| C6 | C5 | C4 | H18 | 179.9° | 179.4° |
| N7 | C6 | C5 | N10 | 1.0° | 0.3° |
| C6 | N7 | C8 | C9 | 2.4° | 0.1° |
| C6 | N7 | C8 | C11 | 179.1° | 180.0° |
| N7 | C6 | C3 | H17 | 0.3° | 0.1° |
| C5 | N10 | C9 | C8 | 1.9° | 0.3° |
| C5 | N10 | C9 | O12 | 178.2° | 180.0° |
| N10 | C5 | C4 | H18 | 1.0° | 0.1° |
| N7 | C8 | C9 | N10 | 0.7° | 0.2° |
| N7 | C8 | C9 | C11 | 178.4° | 179.9° |
| N7 | C8 | C9 | O12 | 179.2° | 179.9° |
| N7 | C8 | C11 | H1 | 0.0° | 90.0° |
| N7 | C8 | C11 | H2 | 120.0° | 149.9° |
| N7 | C8 | C11 | H3 | 120.0° | 29.9° |
| N10 | C9 | C8 | O12 | 179.9° | 179.7° |
| N10 | C9 | C8 | C11 | 179.1° | 179.7° |
| N10 | C9 | O12 | C13 | 11.3° | 0.3° |
| C8 | C9 | O12 | C13 | 168.6° | 180.0° |
| C9 | C8 | C11 | H1 | 178.4° | 90.1° |
| C9 | C8 | C11 | H2 | 61.6° | 30.0° |
| C9 | C8 | C11 | H3 | 58.4° | 150.0° |
| C11 | C8 | C9 | O12 | 0.8° | 0.1° |
| C8 | C11 | H1 | H2 | 120.0° | 120.1° |
| C8 | C11 | H1 | H3 | 120.0° | 120.0° |
| C8 | C11 | H2 | H3 | 120.0° | 120.1° |
| C9 | O12 | C13 | C14 | 178.6° | 180.0° |
| C9 | O12 | C13 | H4 | 60.6° | 60.0° |
| C9 | O12 | C13 | H5 | 57.7° | 60.0° |
| O12 | C13 | C14 | H4 | 120.9° | 120.0° |
| O12 | C13 | C14 | H5 | 120.8° | 120.0° |
| O12 | C13 | C14 | N15 | 39.6° | 90.0° |
| O12 | C13 | C14 | N18 | 139.6° | 89.8° |
| O12 | C13 | H4 | H5 | 117.4° | 120.0° |
| C13 | C14 | N15 | C19 | 3.9° | 0.1° |
| C13 | C14 | N15 | N18 | 179.3° | 179.9° |
| C13 | C14 | N15 | C16 | 178.5° | 179.9° |
| C13 | C14 | N18 | C17 | 179.1° | 179.8° |
| C14 | C13 | H4 | H5 | 117.4° | 120.0° |
| C19 | N15 | C14 | C16 | 177.7° | 179.9° |
| C19 | N15 | C14 | N18 | 175.5° | 179.7° |
| C19 | N15 | C16 | C17 | 174.1° | 179.9° |
| C19 | N15 | C16 | H6 | 5.9° | 0.3° |
| N15 | C19 | H7 | H8 | 120.0° | 120.0° |
| N15 | C19 | H7 | H9 | 120.0° | 120.0° |
| N15 | C19 | H8 | H9 | 120.0° | 120.0° |
| N15 | C14 | N18 | C17 | 0.3° | 0.3° |
| C14 | N15 | C16 | C17 | 3.6° | 0.0° |
| N15 | C14 | C13 | H4 | 81.2° | 30.0° |
| N15 | C14 | C13 | H5 | 160.5° | 150.0° |
| C14 | N15 | C16 | H6 | 176.4° | 179.8° |
| C14 | N15 | C19 | H7 | 180.0° | 90.0° |
| C14 | N15 | C19 | H8 | 60.0° | 149.9° |
| C14 | N15 | C19 | H9 | 60.0° | 30.0° |
| N18 | C14 | N15 | C16 | 2.2° | 0.2° |
| C14 | N18 | C17 | C16 | 2.7° | 0.3° |
| C14 | N18 | C17 | C20 | 177.9° | 179.6° |
| N18 | C14 | C13 | H4 | 99.5° | 150.2° |
| N18 | C14 | C13 | H5 | 18.8° | 30.2° |
| N15 | C16 | C17 | N18 | 4.1° | 0.2° |
| N15 | C16 | C17 | H6 | 180.0° | 179.8° |
| N15 | C16 | C17 | C20 | 176.6° | 179.8° |
| C16 | N15 | C19 | H7 | 2.8° | 90.1° |
| C16 | N15 | C19 | H8 | 117.2° | 30.0° |
| C16 | N15 | C19 | H9 | 122.8° | 149.9° |
| N18 | C17 | C16 | C20 | 179.4° | 180.0° |
| N18 | C17 | C20 | C21 | 2.8° | 0.0° |
| N18 | C17 | C20 | C25 | 178.5° | 179.8° |
| N18 | C17 | C16 | H6 | 175.9° | 180.0° |
| C16 | C17 | C20 | C21 | 176.5° | 180.0° |
| C16 | C17 | C20 | C25 | 2.2° | 0.3° |
| C17 | C20 | C21 | C25 | 178.7° | 179.7° |
| C17 | C20 | C21 | C22 | 178.9° | 180.0° |
| C17 | C20 | C25 | C24 | 178.0° | 179.8° |
| C20 | C17 | C16 | H6 | 3.4° | 0.0° |
| C17 | C20 | C21 | H10 | 1.1° | 0.0° |
| C17 | C20 | C25 | H14 | 2.0° | 0.0° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C25 | C24 | 0.7° | 0.5° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C20 | C21 | C22 | H11 | 179.1° | 180.0° |
| C21 | C20 | C25 | H14 | 179.3° | 179.7° |
| C25 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C25 | C24 | H14 | 180.0° | 179.8° |
| C20 | C25 | C24 | C23 | 1.0° | 0.6° |
| C25 | C20 | C21 | H10 | 179.8° | 179.7° |
| C20 | C25 | C24 | H13 | 179.0° | 179.8° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C21 | C22 | C23 | H12 | 179.4° | 180.0° |
| C25 | C24 | C23 | C22 | 0.3° | 0.3° |
| C25 | C24 | C23 | H13 | 180.0° | 179.7° |
| C25 | C24 | C23 | H12 | 179.7° | 179.7° |
| C22 | C23 | C24 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | H10 | 179.1° | 180.0° |
| C22 | C23 | C24 | H13 | 179.7° | 180.0° |
| C24 | C23 | C22 | H11 | 179.4° | 180.0° |
| C23 | C24 | C25 | H14 | 179.0° | 179.7° |
| H1 | C11 | H2 | H3 | 120.0° | 119.9° |
| H7 | C19 | H8 | H9 | 120.0° | 120.0° |
| H10 | C21 | C22 | H11 | 0.9° | 0.0° |
| H11 | C22 | C23 | H12 | 0.6° | 0.0° |
| H12 | C23 | C24 | H13 | 0.3° | 0.1° |
| H13 | C24 | C25 | H14 | 1.0° | 0.0° |
| H15 | C1 | C2 | H16 | 0.2° | 0.3° |
| H15 | C1 | C4 | H18 | 0.6° | 0.0° |
| H16 | C2 | C3 | H17 | 0.7° | 0.1° |
