36O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | N11 | sing | 1.46Å | 1.46Å | |
| C12 | C17 | sing | 1.53Å | 1.53Å | |
| N11 | C7 | sing | 1.38Å | 1.38Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N6 | C1 | doub | 1.30Å | 1.30Å | Aromatic |
| N6 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N10 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 109.4° | 109.5° |
| C14 | C13 | C12 | 109.0° | 109.5° |
| C14 | C13 | H1 | 109.6° | 109.5° |
| C14 | C13 | H2 | 109.6° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C14 | C15 | C16 | 109.7° | 109.4° |
| C14 | C15 | H3 | 109.4° | 109.5° |
| C14 | C15 | H4 | 109.4° | 109.5° |
| C15 | C14 | H13 | 109.5° | 109.4° |
| C15 | C14 | H14 | 109.5° | 109.5° |
| C13 | C12 | N11 | 109.7° | 109.5° |
| C13 | C12 | C17 | 109.2° | 109.5° |
| C12 | C13 | H1 | 109.6° | 109.4° |
| C12 | C13 | H2 | 109.6° | 109.4° |
| C13 | C12 | H12 | 109.3° | 109.5° |
| C15 | C16 | C17 | 109.4° | 109.5° |
| C16 | C15 | H3 | 109.4° | 109.4° |
| C16 | C15 | H4 | 109.4° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| N11 | C12 | C17 | 109.1° | 109.5° |
| C12 | N11 | C7 | 119.7° | 120.0° |
| C12 | N11 | H11 | 106.8° | 120.0° |
| N11 | C12 | H12 | 110.2° | 109.4° |
| C12 | C17 | C16 | 109.4° | 109.4° |
| C12 | C17 | H5 | 109.5° | 109.5° |
| C12 | C17 | H6 | 109.5° | 109.5° |
| C17 | C12 | H12 | 109.3° | 109.5° |
| N11 | C7 | C5 | 120.4° | 120.8° |
| N11 | C7 | N8 | 121.1° | 120.8° |
| C7 | N11 | H11 | 106.9° | 120.0° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.4° |
| C17 | C16 | H15 | 109.5° | 109.5° |
| C17 | C16 | H16 | 109.5° | 109.4° |
| C1 | N6 | C5 | 109.0° | 109.5° |
| N6 | C1 | N2 | 110.5° | 110.0° |
| N6 | C1 | H7 | 124.7° | 125.0° |
| N6 | C5 | C7 | 134.4° | 134.7° |
| N6 | C5 | C4 | 107.4° | 107.1° |
| C5 | C7 | N8 | 118.5° | 118.5° |
| C7 | C5 | C4 | 118.2° | 118.2° |
| C7 | N8 | C9 | 121.3° | 121.2° |
| C1 | N2 | C4 | 107.2° | 107.5° |
| N2 | C1 | H7 | 124.8° | 125.0° |
| C1 | N2 | H8 | 126.4° | 126.3° |
| C5 | C4 | N2 | 106.0° | 106.0° |
| C5 | C4 | N10 | 119.0° | 119.1° |
| N8 | C9 | N10 | 122.2° | 122.5° |
| N8 | C9 | H10 | 118.9° | 118.8° |
| N2 | C4 | N10 | 135.1° | 135.0° |
| C4 | N2 | H8 | 126.4° | 126.2° |
| C4 | N10 | C9 | 120.7° | 120.7° |
| N10 | C9 | H10 | 118.9° | 118.7° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C14 | C13 | C12 | H1 | 119.9° | 120.0° |
| C14 | C13 | C12 | H2 | 119.9° | 120.0° |
| C13 | C14 | C15 | C16 | 59.9° | 60.0° |
| C14 | C13 | C12 | N11 | 179.2° | 180.0° |
| C14 | C13 | C12 | C17 | 61.3° | 60.0° |
| C14 | C13 | H1 | H2 | 120.2° | 120.1° |
| C13 | C14 | C15 | H3 | 179.9° | 180.0° |
| C13 | C14 | C15 | H4 | 60.2° | 60.0° |
| C14 | C13 | C12 | H12 | 58.3° | 60.0° |
| C13 | C14 | H13 | H14 | 120.1° | 120.0° |
| C15 | C14 | C13 | C12 | 60.8° | 60.0° |
| C14 | C15 | C16 | H3 | 120.0° | 120.0° |
| C14 | C15 | C16 | H4 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 59.3° | 60.0° |
| C15 | C14 | C13 | H1 | 59.1° | 180.0° |
| C15 | C14 | C13 | H2 | 179.3° | 60.0° |
| C14 | C15 | H3 | H4 | 119.9° | 120.0° |
| C15 | C14 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15 | 60.7° | 60.0° |
| C14 | C15 | C16 | H16 | 179.3° | 180.0° |
| C13 | C12 | N11 | C17 | 119.6° | 120.0° |
| C13 | C12 | N11 | H12 | 120.4° | 120.0° |
| C13 | C12 | C17 | H12 | 119.6° | 120.0° |
| C13 | C12 | N11 | C7 | 168.1° | 155.0° |
| C13 | C12 | C17 | C16 | 60.9° | 60.0° |
| C12 | C13 | H1 | H2 | 120.3° | 119.9° |
| C13 | C12 | C17 | H5 | 59.0° | 60.0° |
| C13 | C12 | C17 | H6 | 179.1° | 180.0° |
| C13 | C12 | N11 | H11 | 70.4° | 25.0° |
| C12 | C13 | C14 | H13 | 59.2° | 60.0° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C15 | C16 | C17 | C12 | 59.8° | 60.0° |
| C15 | C16 | C17 | H15 | 120.0° | 120.1° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C16 | C15 | H3 | H4 | 119.9° | 120.0° |
| C15 | C16 | C17 | H5 | 60.2° | 59.9° |
| C15 | C16 | C17 | H6 | 179.7° | 180.0° |
| C16 | C15 | C14 | H13 | 60.1° | 60.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| N11 | C12 | C17 | H12 | 120.5° | 120.0° |
| C12 | N11 | C7 | H11 | 121.4° | 180.0° |
| N11 | C12 | C17 | C16 | 179.1° | 180.0° |
| C12 | N11 | C7 | C5 | 158.6° | 180.0° |
| C12 | N11 | C7 | N8 | 21.3° | 0.0° |
| N11 | C12 | C13 | H1 | 60.9° | 60.0° |
| N11 | C12 | C13 | H2 | 59.3° | 60.0° |
| N11 | C12 | C17 | H5 | 60.9° | 60.0° |
| N11 | C12 | C17 | H6 | 59.1° | 60.0° |
| C17 | C12 | N11 | C7 | 72.3° | 85.0° |
| C12 | C17 | C16 | H5 | 120.0° | 120.0° |
| C12 | C17 | C16 | H6 | 120.0° | 120.0° |
| C17 | C12 | C13 | H1 | 58.6° | 180.0° |
| C17 | C12 | C13 | H2 | 178.8° | 60.0° |
| C12 | C17 | H5 | H6 | 120.0° | 120.0° |
| C17 | C12 | N11 | H11 | 49.1° | 95.0° |
| C12 | C17 | C16 | H15 | 60.2° | 60.0° |
| C12 | C17 | C16 | H16 | 179.8° | 180.0° |
| N11 | C7 | C5 | N6 | 0.1° | 0.1° |
| N11 | C7 | C5 | N8 | 179.9° | 179.9° |
| N11 | C7 | C5 | C4 | 179.9° | 180.0° |
| N11 | C7 | N8 | C9 | 179.8° | 179.9° |
| C7 | N11 | C12 | H12 | 47.7° | 35.0° |
| C17 | C16 | C15 | H3 | 179.4° | 180.0° |
| C17 | C16 | C15 | H4 | 60.7° | 59.9° |
| C16 | C17 | H5 | H6 | 120.0° | 120.0° |
| C16 | C17 | C12 | H12 | 58.6° | 60.0° |
| C17 | C16 | H15 | H16 | 120.0° | 120.0° |
| C1 | N6 | C5 | C7 | 179.9° | 179.8° |
| N6 | C1 | N2 | H7 | 180.0° | 179.9° |
| C1 | N6 | C5 | C4 | 0.1° | 0.1° |
| N6 | C1 | N2 | C4 | 0.1° | 0.2° |
| N6 | C1 | N2 | H8 | 179.9° | 180.0° |
| N6 | C5 | C7 | C4 | 180.0° | 179.9° |
| N6 | C5 | C7 | N8 | 180.0° | 180.0° |
| C5 | N6 | C1 | N2 | 0.1° | 0.0° |
| N6 | C5 | C4 | N2 | 0.1° | 0.2° |
| N6 | C5 | C4 | N10 | 179.9° | 180.0° |
| C5 | N6 | C1 | H7 | 179.9° | 179.9° |
| C5 | C7 | N8 | C9 | 0.1° | 0.0° |
| C7 | C5 | C4 | N2 | 179.9° | 179.7° |
| C7 | C5 | C4 | N10 | 0.1° | 0.0° |
| C5 | C7 | N11 | H11 | 37.2° | 0.0° |
| N8 | C7 | C5 | C4 | 0.0° | 0.0° |
| C7 | N8 | C9 | N10 | 0.1° | 0.0° |
| C7 | N8 | C9 | H10 | 179.9° | 180.0° |
| N8 | C7 | N11 | H11 | 142.7° | 180.0° |
| C1 | N2 | C4 | C5 | 0.0° | 0.2° |
| C1 | N2 | C4 | H8 | 180.0° | 179.8° |
| C1 | N2 | C4 | N10 | 179.8° | 179.9° |
| C5 | C4 | N2 | N10 | 179.8° | 179.7° |
| C5 | C4 | N10 | C9 | 0.1° | 0.0° |
| C5 | C4 | N2 | H8 | 180.0° | 179.9° |
| N8 | C9 | N10 | C4 | 0.0° | 0.1° |
| N8 | C9 | N10 | H10 | 180.0° | 180.0° |
| N2 | C4 | N10 | C9 | 179.9° | 179.7° |
| C4 | N2 | C1 | H7 | 179.9° | 179.9° |
| N10 | C4 | N2 | H8 | 0.2° | 0.2° |
| C4 | N10 | C9 | H10 | 179.9° | 180.0° |
| H1 | C13 | C12 | H12 | 178.2° | 60.0° |
| H1 | C13 | C14 | H13 | 179.2° | 60.0° |
| H1 | C13 | C14 | H14 | 60.8° | 60.0° |
| H2 | C13 | C12 | H12 | 61.7° | 180.0° |
| H2 | C13 | C14 | H13 | 60.7° | 180.0° |
| H2 | C13 | C14 | H14 | 59.3° | 60.0° |
| H3 | C15 | C14 | H13 | 59.9° | 60.0° |
| H3 | C15 | C14 | H14 | 60.1° | 60.0° |
| H3 | C15 | C16 | H15 | 59.4° | 60.0° |
| H3 | C15 | C16 | H16 | 60.6° | 60.0° |
| H4 | C15 | C14 | H13 | 179.8° | 179.9° |
| H4 | C15 | C14 | H14 | 59.8° | 60.0° |
| H4 | C15 | C16 | H15 | 179.3° | 180.0° |
| H4 | C15 | C16 | H16 | 59.3° | 60.0° |
| H5 | C17 | C12 | H12 | 178.6° | 180.0° |
| H5 | C17 | C16 | H15 | 179.8° | 180.0° |
| H5 | C17 | C16 | H16 | 59.8° | 60.0° |
| H6 | C17 | C12 | H12 | 61.4° | 60.0° |
| H6 | C17 | C16 | H15 | 59.8° | 60.0° |
| H6 | C17 | C16 | H16 | 60.3° | 60.0° |
| H7 | C1 | N2 | H8 | 0.1° | 0.1° |
| H11 | N11 | C12 | H12 | 169.1° | 145.0° |
