35X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| N11 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.31Å | Aromatic |
| C13 | N18 | doub | 1.33Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C6 | sing | 1.49Å | 1.48Å | |
| C9 | C14 | sing | 1.47Å | 1.47Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| N8 | N4 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N15 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N15 | C16 | sing | 1.33Å | 1.33Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C19 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.31Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N11 | C13 | 109.3° | 110.2° |
| N11 | C10 | C9 | 110.2° | 109.8° |
| N11 | C10 | H3 | 124.9° | 125.1° |
| C10 | N11 | H15 | 125.3° | 124.9° |
| N11 | C13 | N18 | 132.8° | 133.1° |
| N11 | C13 | C14 | 108.2° | 107.3° |
| C13 | N11 | H15 | 125.4° | 125.0° |
| C10 | C9 | C6 | 127.2° | 126.7° |
| C10 | C9 | C14 | 106.8° | 106.7° |
| C9 | C10 | H3 | 124.9° | 125.1° |
| C6 | C7 | N8 | 108.1° | 108.2° |
| C7 | C6 | C9 | 126.0° | 126.3° |
| C7 | C6 | C5 | 107.8° | 107.6° |
| C6 | C7 | H2 | 125.9° | 125.9° |
| C7 | N8 | N4 | 108.7° | 108.5° |
| N8 | C7 | H2 | 126.0° | 126.0° |
| N18 | C13 | C14 | 119.0° | 119.5° |
| C13 | N18 | C17 | 120.4° | 120.1° |
| C13 | C14 | C9 | 105.6° | 105.9° |
| C13 | C14 | N15 | 120.6° | 120.2° |
| C6 | C9 | C14 | 126.0° | 126.6° |
| C9 | C6 | C5 | 126.2° | 126.2° |
| C9 | C14 | N15 | 133.8° | 133.9° |
| N18 | C17 | C16 | 120.5° | 120.5° |
| N18 | C17 | H4 | 119.7° | 119.8° |
| C6 | C5 | N4 | 107.2° | 107.6° |
| C6 | C5 | H1 | 126.4° | 126.2° |
| N8 | N4 | C5 | 108.2° | 108.2° |
| N8 | N4 | C3 | 125.6° | 125.9° |
| C14 | N15 | C16 | 119.3° | 119.6° |
| C17 | C16 | N15 | 120.2° | 120.1° |
| C17 | C16 | C19 | 118.2° | 120.0° |
| C16 | C17 | H4 | 119.8° | 119.7° |
| C5 | N4 | C3 | 126.2° | 125.9° |
| N4 | C5 | H1 | 126.4° | 126.2° |
| N4 | C3 | C2 | 107.3° | 109.5° |
| N4 | C3 | H13 | 110.0° | 109.5° |
| N4 | C3 | H14 | 110.0° | 109.5° |
| N15 | C16 | C19 | 121.6° | 119.9° |
| C16 | C19 | C24 | 119.8° | 120.9° |
| C16 | C19 | C20 | 121.8° | 121.0° |
| C3 | C2 | C1 | 110.2° | 109.4° |
| C3 | C2 | H11 | 109.3° | 109.4° |
| C3 | C2 | H12 | 109.3° | 109.4° |
| C2 | C3 | H13 | 110.0° | 109.4° |
| C2 | C3 | H14 | 110.0° | 109.5° |
| C24 | C19 | C20 | 118.4° | 118.2° |
| C19 | C24 | C23 | 119.1° | 119.0° |
| C19 | C24 | H7 | 120.5° | 120.5° |
| C19 | C20 | C21 | 118.7° | 119.1° |
| C19 | C20 | H5 | 120.7° | 120.4° |
| C24 | C23 | N22 | 120.9° | 120.9° |
| C23 | C24 | H7 | 120.4° | 120.5° |
| C24 | C23 | H16 | 119.5° | 119.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 109.3° | 109.5° |
| C1 | C2 | H12 | 109.3° | 109.5° |
| C20 | C21 | N22 | 120.9° | 120.9° |
| C21 | C20 | H5 | 120.6° | 120.5° |
| C20 | C21 | H6 | 119.5° | 119.6° |
| C23 | N22 | C21 | 121.9° | 122.0° |
| N22 | C23 | H16 | 119.5° | 119.6° |
| N22 | C21 | H6 | 119.6° | 119.6° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N11 | C13 | H15 | 180.0° | 180.0° |
| N11 | C10 | C9 | H3 | 180.0° | 179.8° |
| C10 | N11 | C13 | N18 | 179.7° | 179.7° |
| C10 | N11 | C13 | C14 | 0.0° | 0.2° |
| N11 | C10 | C9 | C6 | 179.0° | 179.7° |
| N11 | C10 | C9 | C14 | 0.8° | 0.2° |
| C13 | N11 | C10 | C9 | 0.5° | 0.0° |
| N11 | C13 | N18 | C14 | 179.7° | 179.4° |
| N11 | C13 | C14 | C9 | 0.5° | 0.4° |
| N11 | C13 | N18 | C17 | 179.6° | 179.7° |
| N11 | C13 | C14 | N15 | 179.6° | 180.0° |
| C13 | N11 | C10 | H3 | 179.4° | 179.7° |
| C10 | C9 | C6 | C7 | 9.4° | 129.9° |
| C10 | C9 | C14 | C13 | 0.8° | 0.4° |
| C10 | C9 | C6 | C14 | 177.9° | 179.9° |
| C10 | C9 | C6 | C5 | 168.7° | 50.0° |
| C10 | C9 | C14 | N15 | 179.8° | 179.9° |
| C9 | C10 | N11 | H15 | 179.4° | 180.0° |
| C6 | C7 | N8 | H2 | 180.0° | 180.0° |
| C7 | C6 | C9 | C5 | 178.1° | 179.9° |
| C7 | C6 | C9 | C14 | 172.7° | 50.0° |
| C6 | C7 | N8 | N4 | 0.5° | 0.0° |
| C7 | C6 | C5 | N4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H1 | 179.8° | 179.8° |
| N8 | C7 | C6 | C9 | 178.9° | 180.0° |
| N8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | N8 | N4 | C5 | 0.4° | 0.0° |
| C7 | N8 | N4 | C3 | 179.7° | 179.8° |
| N18 | C13 | C14 | C9 | 179.8° | 179.9° |
| N18 | C13 | C14 | N15 | 0.6° | 0.4° |
| C13 | N18 | C17 | C16 | 0.2° | 0.9° |
| C13 | N18 | C17 | H4 | 179.8° | 179.6° |
| N18 | C13 | N11 | H15 | 0.3° | 0.3° |
| C13 | C14 | C9 | C6 | 179.0° | 179.6° |
| C13 | C14 | C9 | N15 | 179.0° | 179.6° |
| C14 | C13 | N18 | C17 | 0.7° | 0.9° |
| C13 | C14 | N15 | C16 | 0.4° | 0.0° |
| C14 | C13 | N11 | H15 | 180.0° | 179.8° |
| C6 | C9 | C14 | N15 | 1.9° | 0.0° |
| C9 | C6 | C5 | N4 | 178.6° | 179.9° |
| C9 | C6 | C5 | H1 | 1.4° | 0.3° |
| C9 | C6 | C7 | H2 | 1.1° | 0.0° |
| C6 | C9 | C10 | H3 | 0.9° | 0.0° |
| C14 | C9 | C6 | C5 | 9.2° | 130.1° |
| C9 | C14 | N15 | C16 | 178.5° | 179.5° |
| C14 | C9 | C10 | H3 | 179.2° | 180.0° |
| N18 | C17 | C16 | H4 | 180.0° | 179.5° |
| N18 | C17 | C16 | N15 | 1.2° | 0.5° |
| N18 | C17 | C16 | C19 | 179.4° | 179.6° |
| C6 | C5 | N4 | N8 | 0.1° | 0.0° |
| C6 | C5 | N4 | H1 | 180.0° | 179.7° |
| C6 | C5 | N4 | C3 | 180.0° | 179.8° |
| C5 | C6 | C7 | H2 | 179.5° | 179.9° |
| N8 | N4 | C5 | C3 | 179.9° | 179.8° |
| N8 | N4 | C3 | C2 | 90.0° | 55.3° |
| N8 | N4 | C5 | H1 | 179.9° | 179.8° |
| N4 | N8 | C7 | H2 | 179.5° | 179.9° |
| N8 | N4 | C3 | H13 | 29.6° | 175.2° |
| N8 | N4 | C3 | H14 | 150.3° | 64.7° |
| C14 | N15 | C16 | C17 | 1.3° | 0.0° |
| C14 | N15 | C16 | C19 | 179.4° | 180.0° |
| C17 | C16 | N15 | C19 | 178.1° | 180.0° |
| C17 | C16 | C19 | C24 | 27.5° | 5.0° |
| C17 | C16 | C19 | C20 | 151.2° | 174.9° |
| C5 | N4 | C3 | C2 | 90.1° | 125.0° |
| C5 | N4 | C3 | H13 | 150.3° | 5.0° |
| C5 | N4 | C3 | H14 | 29.6° | 115.0° |
| N4 | C3 | C2 | H13 | 119.7° | 120.0° |
| N4 | C3 | C2 | H14 | 119.7° | 120.0° |
| N4 | C3 | C2 | C1 | 174.9° | 180.0° |
| C3 | N4 | C5 | H1 | 0.0° | 0.0° |
| N4 | C3 | C2 | H11 | 65.0° | 60.0° |
| N4 | C3 | C2 | H12 | 54.7° | 60.0° |
| N4 | C3 | H13 | H14 | 121.0° | 120.0° |
| N15 | C16 | C19 | C24 | 154.3° | 175.1° |
| N15 | C16 | C19 | C20 | 27.0° | 5.0° |
| N15 | C16 | C17 | H4 | 178.8° | 180.0° |
| C16 | C19 | C24 | C20 | 178.7° | 179.9° |
| C16 | C19 | C24 | C23 | 179.7° | 179.5° |
| C16 | C19 | C20 | C21 | 179.4° | 180.0° |
| C19 | C16 | C17 | H4 | 0.6° | 0.1° |
| C16 | C19 | C20 | H5 | 0.7° | 0.2° |
| C16 | C19 | C24 | H7 | 0.3° | 0.3° |
| C3 | C2 | C1 | H11 | 120.1° | 120.0° |
| C3 | C2 | C1 | H12 | 120.1° | 119.9° |
| C3 | C2 | C1 | H8 | 180.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 180.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | H11 | H12 | 119.6° | 120.0° |
| C2 | C3 | H13 | H14 | 121.0° | 120.0° |
| C19 | C24 | C23 | H7 | 180.0° | 179.2° |
| C24 | C19 | C20 | C21 | 0.6° | 0.0° |
| C19 | C24 | C23 | N22 | 0.5° | 0.8° |
| C24 | C19 | C20 | H5 | 179.4° | 179.8° |
| C19 | C24 | C23 | H16 | 179.5° | 180.0° |
| C20 | C19 | C24 | C23 | 0.9° | 0.6° |
| C19 | C20 | C21 | H5 | 180.0° | 179.8° |
| C19 | C20 | C21 | N22 | 0.0° | 0.3° |
| C19 | C20 | C21 | H6 | 180.0° | 179.8° |
| C20 | C19 | C24 | H7 | 179.1° | 179.7° |
| C24 | C23 | N22 | H16 | 180.0° | 179.2° |
| C24 | C23 | N22 | C21 | 0.2° | 0.5° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 119.7° | 120.1° |
| C1 | C2 | C3 | H13 | 55.2° | 60.0° |
| C1 | C2 | C3 | H14 | 65.5° | 60.0° |
| C20 | C21 | N22 | C23 | 0.5° | 0.0° |
| C20 | C21 | N22 | H6 | 180.0° | 179.9° |
| C23 | N22 | C21 | H6 | 179.5° | 180.0° |
| N22 | C23 | C24 | H7 | 179.5° | 180.0° |
| N22 | C21 | C20 | H5 | 179.9° | 179.9° |
| C21 | N22 | C23 | H16 | 179.8° | 179.8° |
| H3 | C10 | N11 | H15 | 0.6° | 0.2° |
| H5 | C20 | C21 | H6 | 0.1° | 0.0° |
| H7 | C24 | C23 | H16 | 0.5° | 0.8° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 59.9° | 180.0° |
| H8 | C1 | C2 | H12 | 59.9° | 59.9° |
| H9 | C1 | C2 | H11 | 179.9° | 60.0° |
| H9 | C1 | C2 | H12 | 60.1° | 60.0° |
| H10 | C1 | C2 | H11 | 60.1° | 60.0° |
| H10 | C1 | C2 | H12 | 179.9° | 180.0° |
| H11 | C2 | C3 | H13 | 175.3° | 180.0° |
| H11 | C2 | C3 | H14 | 54.6° | 60.0° |
| H12 | C2 | C3 | H13 | 64.9° | 60.0° |
| H12 | C2 | C3 | H14 | 174.4° | 180.0° |
