7E7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.40Å | |
| C22 | C19 | sing | 1.51Å | 1.49Å | |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| C23 | N12 | sing | 1.46Å | 1.46Å | |
| C19 | N18 | doub | 1.31Å | 1.31Å | Aromatic |
| C19 | N20 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | N12 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| N12 | N11 | sing | 1.40Å | 1.36Å | Aromatic |
| N16 | N20 | sing | 1.40Å | 1.37Å | Aromatic |
| N16 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | N17 | sing | 1.29Å | 1.40Å | Aromatic |
| N20 | C21 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| N17 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| N11 | C10 | doub | 1.31Å | 1.32Å | Aromatic |
| C21 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| C4 | C3 | H14 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C4 | C5 | H2 | 120.4° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.1° |
| C3 | C2 | H10 | 119.7° | 120.0° |
| C2 | C3 | H14 | 120.1° | 119.9° |
| C5 | C6 | C1 | 120.5° | 119.9° |
| C5 | C6 | O7 | 119.3° | 120.1° |
| C6 | C5 | H2 | 120.3° | 120.0° |
| C2 | C1 | C6 | 119.3° | 119.9° |
| C2 | C1 | H8 | 120.3° | 120.0° |
| C1 | C2 | H10 | 119.8° | 120.0° |
| C1 | C6 | O7 | 120.1° | 120.0° |
| C6 | C1 | H8 | 120.3° | 120.1° |
| C6 | O7 | C8 | 116.2° | 118.0° |
| C22 | C19 | N18 | 126.6° | 126.1° |
| C22 | C19 | N20 | 123.9° | 126.1° |
| C19 | C22 | H5 | 109.5° | 109.5° |
| C19 | C22 | H6 | 109.5° | 109.4° |
| C19 | C22 | H7 | 109.4° | 109.4° |
| O7 | C8 | N12 | 122.6° | 126.4° |
| O7 | C8 | C9 | 130.6° | 126.4° |
| C23 | N12 | C8 | 130.0° | 125.9° |
| C23 | N12 | N11 | 119.0° | 125.8° |
| N12 | C23 | H11 | 109.5° | 109.5° |
| N12 | C23 | H12 | 109.5° | 109.5° |
| N12 | C23 | H13 | 109.5° | 109.4° |
| N18 | C19 | N20 | 109.5° | 107.7° |
| C19 | N18 | N17 | 108.3° | 110.2° |
| C19 | N20 | N16 | 127.5° | 133.9° |
| C19 | N20 | C21 | 105.7° | 106.0° |
| N12 | C8 | C9 | 106.7° | 107.3° |
| C8 | N12 | N11 | 110.9° | 108.3° |
| C8 | C9 | C13 | 126.1° | 126.3° |
| C8 | C9 | C10 | 105.3° | 107.2° |
| N12 | N11 | C10 | 105.2° | 108.9° |
| N20 | N16 | C13 | 115.0° | 120.5° |
| N16 | N20 | C21 | 126.7° | 120.1° |
| N16 | C13 | C9 | 116.0° | 119.7° |
| N16 | C13 | C14 | 122.6° | 120.7° |
| N18 | N17 | C21 | 107.1° | 109.3° |
| N20 | C21 | N17 | 109.5° | 106.8° |
| N20 | C21 | C15 | 116.7° | 119.4° |
| C13 | C9 | C10 | 128.5° | 126.4° |
| C9 | C13 | C14 | 121.3° | 119.6° |
| C9 | C10 | N11 | 111.9° | 108.3° |
| C9 | C10 | H3 | 124.1° | 125.9° |
| C13 | C14 | C15 | 120.4° | 120.1° |
| C13 | C14 | H9 | 119.8° | 119.9° |
| N17 | C21 | C15 | 133.8° | 133.8° |
| N11 | C10 | H3 | 124.0° | 125.9° |
| C21 | C15 | C14 | 118.5° | 119.2° |
| C21 | C15 | H4 | 120.7° | 120.4° |
| C14 | C15 | H4 | 120.8° | 120.4° |
| C15 | C14 | H9 | 119.8° | 120.0° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H5 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H14 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C5 | H2 | 179.6° | 180.0° |
| C4 | C3 | C2 | H10 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | O7 | 176.5° | 180.0° |
| C5 | C4 | C3 | H14 | 179.8° | 179.9° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H8 | 179.7° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | O7 | 176.7° | 179.9° |
| C5 | C6 | O7 | C8 | 172.3° | 174.8° |
| C6 | C5 | C4 | H1 | 179.6° | 179.7° |
| C5 | C6 | C1 | H8 | 179.9° | 179.9° |
| C2 | C1 | C6 | H8 | 180.0° | 179.9° |
| C2 | C1 | C6 | O7 | 176.9° | 179.9° |
| C1 | C2 | C3 | H14 | 179.9° | 180.0° |
| C1 | C6 | O7 | C8 | 4.4° | 5.3° |
| C1 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C1 | C2 | H10 | 179.7° | 179.9° |
| C6 | O7 | C8 | N12 | 94.5° | 84.4° |
| C6 | O7 | C8 | C9 | 83.5° | 95.2° |
| O7 | C6 | C5 | H2 | 3.5° | 0.1° |
| O7 | C6 | C1 | H8 | 3.2° | 0.0° |
| C22 | C19 | N18 | N20 | 178.3° | 180.0° |
| C22 | C19 | N20 | N16 | 2.1° | 0.0° |
| C22 | C19 | N18 | N17 | 177.7° | 179.8° |
| C22 | C19 | N20 | C21 | 177.5° | 180.0° |
| C19 | C22 | H5 | H6 | 120.0° | 120.0° |
| C19 | C22 | H5 | H7 | 120.0° | 120.0° |
| C19 | C22 | H6 | H7 | 120.0° | 119.9° |
| O7 | C8 | N12 | C23 | 0.5° | 0.2° |
| O7 | C8 | N12 | C9 | 178.4° | 179.7° |
| O7 | C8 | N12 | N11 | 178.6° | 179.7° |
| O7 | C8 | C9 | C13 | 5.8° | 0.3° |
| O7 | C8 | C9 | C10 | 178.2° | 179.7° |
| C23 | N12 | C8 | N11 | 179.2° | 179.9° |
| C23 | N12 | C8 | C9 | 178.9° | 179.9° |
| C23 | N12 | N11 | C10 | 178.9° | 179.9° |
| N12 | C23 | H11 | H12 | 120.0° | 120.0° |
| N12 | C23 | H11 | H13 | 120.0° | 120.0° |
| N12 | C23 | H12 | H13 | 120.0° | 119.9° |
| N18 | C19 | N20 | N16 | 179.5° | 180.0° |
| N18 | C19 | N20 | C21 | 0.9° | 0.0° |
| C19 | N18 | N17 | C21 | 0.1° | 0.4° |
| N18 | C19 | C22 | H5 | 0.0° | 90.0° |
| N18 | C19 | C22 | H6 | 120.0° | 149.9° |
| N18 | C19 | C22 | H7 | 120.0° | 30.0° |
| C19 | N20 | N16 | C21 | 179.6° | 180.0° |
| C19 | N20 | N16 | C13 | 178.4° | 180.0° |
| N20 | C19 | N18 | N17 | 0.6° | 0.2° |
| C19 | N20 | C21 | N17 | 0.8° | 0.2° |
| C19 | N20 | C21 | C15 | 178.2° | 179.8° |
| N20 | C19 | C22 | H5 | 178.1° | 90.0° |
| N20 | C19 | C22 | H6 | 58.1° | 30.1° |
| N20 | C19 | C22 | H7 | 61.9° | 150.0° |
| N12 | C8 | C9 | C13 | 176.0° | 180.0° |
| N12 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | N12 | N11 | C10 | 0.4° | 0.0° |
| C8 | N12 | C23 | H11 | 179.1° | 94.9° |
| C8 | N12 | C23 | H12 | 59.1° | 145.1° |
| C8 | N12 | C23 | H13 | 60.9° | 25.1° |
| C9 | C8 | N12 | N11 | 0.3° | 0.0° |
| C8 | C9 | C13 | N16 | 6.2° | 0.3° |
| C8 | C9 | C13 | C10 | 175.1° | 180.0° |
| C8 | C9 | C13 | C14 | 176.5° | 180.0° |
| C8 | C9 | C10 | N11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H3 | 179.8° | 179.9° |
| N12 | N11 | C10 | C9 | 0.3° | 0.0° |
| N12 | N11 | C10 | H3 | 179.7° | 180.0° |
| N11 | N12 | C23 | H11 | 0.0° | 85.0° |
| N11 | N12 | C23 | H12 | 120.0° | 35.0° |
| N11 | N12 | C23 | H13 | 120.0° | 155.0° |
| N20 | N16 | C13 | C9 | 177.5° | 179.7° |
| N20 | N16 | C13 | C14 | 0.2° | 0.0° |
| N16 | N20 | C21 | N17 | 179.5° | 179.8° |
| N16 | N20 | C21 | C15 | 1.5° | 0.2° |
| C13 | N16 | N20 | C21 | 1.2° | 0.0° |
| N16 | C13 | C9 | C14 | 177.3° | 179.7° |
| N16 | C13 | C9 | C10 | 168.9° | 179.7° |
| N16 | C13 | C14 | C15 | 1.3° | 0.3° |
| N16 | C13 | C14 | H9 | 178.7° | 179.7° |
| N18 | N17 | C21 | N20 | 0.5° | 0.4° |
| N18 | N17 | C21 | C15 | 178.3° | 179.7° |
| N20 | C21 | N17 | C15 | 178.8° | 180.0° |
| N20 | C21 | C15 | C14 | 0.3° | 0.4° |
| N20 | C21 | C15 | H4 | 179.7° | 180.0° |
| C13 | C9 | C10 | N11 | 175.7° | 180.0° |
| C9 | C13 | C14 | C15 | 178.4° | 180.0° |
| C13 | C9 | C10 | H3 | 4.3° | 0.1° |
| C9 | C13 | C14 | H9 | 1.6° | 0.0° |
| C10 | C9 | C13 | C14 | 8.4° | 0.0° |
| C9 | C10 | N11 | H3 | 180.0° | 179.9° |
| C13 | C14 | C15 | C21 | 1.0° | 0.5° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 179.0° | 180.0° |
| N17 | C21 | C15 | C14 | 179.0° | 179.5° |
| N17 | C21 | C15 | H4 | 1.0° | 0.0° |
| C21 | C15 | C14 | H4 | 180.0° | 179.6° |
| C21 | C15 | C14 | H9 | 179.0° | 179.5° |
| H1 | C4 | C5 | H2 | 0.4° | 0.2° |
| H1 | C4 | C3 | H14 | 0.2° | 0.3° |
| H4 | C15 | C14 | H9 | 1.0° | 0.1° |
| H5 | C22 | H6 | H7 | 120.0° | 120.1° |
| H8 | C1 | C2 | H10 | 0.3° | 0.0° |
| H10 | C2 | C3 | H14 | 0.1° | 0.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
