III
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.55Å | 1.55Å | |
| C17 | C16 | sing | 1.55Å | 1.56Å | |
| C18 | N14 | sing | 1.49Å | 1.48Å | |
| C16 | C15 | sing | 1.54Å | 1.55Å | |
| N14 | C15 | sing | 1.48Å | 1.48Å | |
| N14 | C6 | sing | 1.38Å | 1.39Å | |
| C6 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | N2 | sing | 1.38Å | 1.40Å | |
| C4 | C13 | doub | 1.42Å | 1.44Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 104.9° | 102.9° |
| C17 | C18 | N14 | 105.5° | 103.3° |
| C18 | C17 | H15 | 110.6° | 110.8° |
| C18 | C17 | H16 | 110.6° | 110.7° |
| C17 | C18 | H17 | 110.5° | 110.7° |
| C17 | C18 | H18 | 110.4° | 110.7° |
| C17 | C16 | C15 | 104.0° | 105.1° |
| C17 | C16 | H13 | 110.8° | 110.3° |
| C17 | C16 | H14 | 110.8° | 110.4° |
| C16 | C17 | H15 | 110.6° | 110.7° |
| C16 | C17 | H16 | 110.6° | 110.7° |
| C18 | N14 | C15 | 104.9° | 105.8° |
| C18 | N14 | C6 | 118.1° | 111.0° |
| N14 | C18 | H17 | 110.5° | 110.6° |
| N14 | C18 | H18 | 110.5° | 110.7° |
| C16 | C15 | N14 | 103.8° | 107.0° |
| C16 | C15 | H11 | 110.9° | 109.9° |
| C16 | C15 | H12 | 110.9° | 110.1° |
| C15 | C16 | H13 | 110.8° | 110.3° |
| C15 | C16 | H14 | 110.8° | 110.3° |
| C15 | N14 | C6 | 113.7° | 111.0° |
| N14 | C15 | H11 | 110.9° | 109.9° |
| N14 | C15 | H12 | 110.9° | 109.9° |
| N14 | C6 | N5 | 117.7° | 118.6° |
| N14 | C6 | N7 | 121.3° | 118.6° |
| N5 | C6 | N7 | 121.0° | 122.8° |
| C6 | N5 | C4 | 123.5° | 121.4° |
| C6 | N7 | C8 | 121.1° | 120.4° |
| N5 | C4 | N2 | 121.3° | 120.8° |
| N5 | C4 | C13 | 117.4° | 118.3° |
| N7 | C8 | C13 | 119.6° | 118.8° |
| N7 | C8 | C9 | 121.2° | 121.9° |
| C1 | N2 | C4 | 112.3° | 111.0° |
| C1 | N2 | C3 | 111.4° | 111.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.4° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C4 | C13 | 121.4° | 120.8° |
| C4 | N2 | C3 | 115.4° | 111.0° |
| C4 | C13 | C8 | 117.5° | 118.3° |
| C4 | C13 | C12 | 123.8° | 122.0° |
| C13 | C8 | C9 | 119.2° | 119.3° |
| C8 | C13 | C12 | 118.7° | 119.7° |
| C8 | C9 | C10 | 120.0° | 119.6° |
| C8 | C9 | H7 | 120.0° | 120.2° |
| N2 | C3 | H4 | 109.5° | 109.5° |
| N2 | C3 | H5 | 109.5° | 109.5° |
| N2 | C3 | H6 | 109.4° | 109.5° |
| C13 | C12 | C11 | 120.4° | 119.5° |
| C13 | C12 | H10 | 119.8° | 120.2° |
| C9 | C10 | C11 | 121.1° | 121.0° |
| C10 | C9 | H7 | 120.0° | 120.2° |
| C9 | C10 | H8 | 119.5° | 119.4° |
| C12 | C11 | C10 | 120.6° | 120.9° |
| C12 | C11 | H9 | 119.7° | 119.6° |
| C11 | C12 | H10 | 119.8° | 120.2° |
| C11 | C10 | H8 | 119.4° | 119.6° |
| C10 | C11 | H9 | 119.7° | 119.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.9° |
| H13 | C16 | H14 | 109.5° | 110.2° |
| H15 | C17 | H16 | 109.5° | 110.8° |
| H17 | C18 | H18 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H15 | 119.3° | 118.4° |
| C18 | C17 | C16 | H16 | 119.3° | 118.3° |
| C17 | C18 | N14 | H17 | 119.4° | 118.5° |
| C17 | C18 | N14 | H18 | 119.4° | 118.5° |
| C18 | C17 | C16 | C15 | 7.5° | 21.9° |
| C17 | C18 | N14 | C15 | 37.2° | 39.2° |
| C17 | C18 | N14 | C6 | 165.0° | 159.7° |
| C18 | C17 | C16 | H13 | 111.6° | 97.0° |
| C18 | C17 | C16 | H14 | 126.6° | 140.9° |
| C18 | C17 | H15 | H16 | 122.1° | 123.3° |
| C17 | C18 | H17 | H18 | 121.8° | 123.1° |
| C16 | C17 | C18 | N14 | 17.4° | 37.4° |
| C17 | C16 | C15 | H13 | 119.1° | 119.0° |
| C17 | C16 | C15 | H14 | 119.1° | 119.0° |
| C17 | C16 | C15 | N14 | 29.8° | 1.2° |
| C17 | C16 | C15 | H11 | 148.9° | 118.1° |
| C17 | C16 | C15 | H12 | 89.3° | 120.7° |
| C17 | C16 | H13 | H14 | 122.5° | 122.2° |
| C16 | C17 | H15 | H16 | 122.1° | 123.2° |
| C16 | C17 | C18 | H17 | 102.0° | 155.8° |
| C16 | C17 | C18 | H18 | 136.8° | 81.1° |
| C18 | N14 | C15 | C16 | 41.9° | 25.3° |
| C18 | N14 | C15 | C6 | 130.5° | 120.5° |
| C18 | N14 | C6 | N5 | 176.1° | 62.7° |
| C18 | N14 | C6 | N7 | 3.1° | 117.4° |
| C18 | N14 | C15 | H11 | 161.0° | 94.0° |
| C18 | N14 | C15 | H12 | 77.2° | 144.8° |
| N14 | C18 | C17 | H15 | 101.9° | 155.8° |
| N14 | C18 | C17 | H16 | 136.7° | 80.9° |
| N14 | C18 | H17 | H18 | 121.9° | 123.0° |
| C16 | C15 | N14 | H11 | 119.1° | 119.3° |
| C16 | C15 | N14 | H12 | 119.1° | 119.5° |
| C16 | C15 | N14 | C6 | 172.4° | 145.8° |
| C16 | C15 | H11 | H12 | 122.6° | 121.3° |
| C15 | C16 | H13 | H14 | 122.5° | 122.0° |
| C15 | C16 | C17 | H15 | 126.8° | 140.4° |
| C15 | C16 | C17 | H16 | 111.8° | 96.4° |
| C15 | N14 | C6 | N5 | 60.3° | 180.0° |
| C15 | N14 | C6 | N7 | 120.5° | 0.0° |
| N14 | C15 | H11 | H12 | 122.6° | 121.1° |
| N14 | C15 | C16 | H13 | 89.3° | 120.2° |
| N14 | C15 | C16 | H14 | 148.9° | 117.8° |
| C15 | N14 | C18 | H17 | 82.2° | 157.7° |
| C15 | N14 | C18 | H18 | 156.5° | 79.3° |
| N14 | C6 | N5 | N7 | 179.2° | 179.9° |
| N14 | C6 | N5 | C4 | 180.0° | 180.0° |
| N14 | C6 | N7 | C8 | 179.9° | 180.0° |
| C6 | N14 | C15 | H11 | 68.5° | 26.5° |
| C6 | N14 | C15 | H12 | 53.3° | 94.6° |
| C6 | N14 | C18 | H17 | 45.7° | 81.9° |
| C6 | N14 | C18 | H18 | 75.6° | 41.2° |
| N5 | C6 | N7 | C8 | 0.9° | 0.0° |
| C6 | N5 | C4 | N2 | 180.0° | 180.0° |
| C6 | N5 | C4 | C13 | 0.1° | 0.2° |
| N7 | C6 | N5 | C4 | 0.8° | 0.1° |
| C6 | N7 | C8 | C13 | 0.3° | 0.3° |
| C6 | N7 | C8 | C9 | 179.1° | 180.0° |
| N5 | C4 | N2 | C1 | 100.2° | 62.4° |
| N5 | C4 | N2 | C13 | 179.9° | 179.7° |
| N5 | C4 | C13 | C8 | 0.5° | 0.5° |
| N5 | C4 | N2 | C3 | 29.0° | 61.6° |
| N5 | C4 | C13 | C12 | 179.6° | 179.6° |
| N7 | C8 | C13 | C4 | 0.4° | 0.5° |
| N7 | C8 | C13 | C9 | 179.4° | 179.7° |
| N7 | C8 | C13 | C12 | 179.7° | 179.7° |
| N7 | C8 | C9 | C10 | 179.3° | 180.0° |
| N7 | C8 | C9 | H7 | 0.7° | 0.1° |
| C1 | N2 | C4 | C3 | 129.2° | 124.0° |
| C1 | N2 | C4 | C13 | 79.7° | 117.4° |
| N2 | C1 | H1 | H2 | 120.0° | 119.9° |
| N2 | C1 | H1 | H3 | 120.0° | 120.1° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H4 | 180.0° | 58.8° |
| C1 | N2 | C3 | H5 | 60.0° | 178.8° |
| C1 | N2 | C3 | H6 | 60.0° | 61.2° |
| N2 | C4 | C13 | C8 | 179.5° | 179.7° |
| N2 | C4 | C13 | C12 | 0.4° | 0.6° |
| C4 | N2 | C1 | H1 | 180.0° | 180.0° |
| C4 | N2 | C1 | H2 | 60.0° | 60.0° |
| C4 | N2 | C1 | H3 | 60.0° | 60.0° |
| C4 | N2 | C3 | H4 | 50.3° | 65.2° |
| C4 | N2 | C3 | H5 | 170.3° | 54.8° |
| C4 | N2 | C3 | H6 | 69.7° | 174.8° |
| C4 | C13 | C8 | C12 | 179.9° | 179.2° |
| C4 | C13 | C8 | C9 | 179.8° | 179.8° |
| C13 | C4 | N2 | C3 | 151.1° | 118.6° |
| C4 | C13 | C12 | C11 | 179.3° | 179.8° |
| C4 | C13 | C12 | H10 | 0.7° | 0.6° |
| C13 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C13 | C12 | C11 | 0.8° | 0.6° |
| C13 | C8 | C9 | H7 | 179.8° | 179.7° |
| C8 | C13 | C12 | H10 | 179.2° | 179.7° |
| C9 | C8 | C13 | C12 | 0.3° | 0.6° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C3 | N2 | C1 | H1 | 48.7° | 56.1° |
| C3 | N2 | C1 | H2 | 168.7° | 176.0° |
| C3 | N2 | C1 | H3 | 71.3° | 64.0° |
| N2 | C3 | H4 | H5 | 120.0° | 120.1° |
| N2 | C3 | H4 | H6 | 120.0° | 120.0° |
| N2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 0.9° | 0.3° |
| C13 | C12 | C11 | H9 | 179.1° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 179.6° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H8 | 179.5° | 179.9° |
| C11 | C10 | C9 | H7 | 179.9° | 180.0° |
| C10 | C11 | C12 | H10 | 179.1° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 119.9° |
| H7 | C9 | C10 | H8 | 0.1° | 0.0° |
| H8 | C10 | C11 | H9 | 0.5° | 0.0° |
| H9 | C11 | C12 | H10 | 0.9° | 0.0° |
| H11 | C15 | C16 | H13 | 29.8° | 0.8° |
| H11 | C15 | C16 | H14 | 92.0° | 122.8° |
| H12 | C15 | C16 | H13 | 151.6° | 120.4° |
| H12 | C15 | C16 | H14 | 29.8° | 1.6° |
| H13 | C16 | C17 | H15 | 7.7° | 21.4° |
| H13 | C16 | C17 | H16 | 129.1° | 144.6° |
| H14 | C16 | C17 | H15 | 114.1° | 100.7° |
| H14 | C16 | C17 | H16 | 7.4° | 22.5° |
| H15 | C17 | C18 | H17 | 138.7° | 85.8° |
| H15 | C17 | C18 | H18 | 17.5° | 37.3° |
| H16 | C17 | C18 | H17 | 17.3° | 37.5° |
| H16 | C17 | C18 | H18 | 103.9° | 160.6° |
