A1B2A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.40Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.52Å | 1.50Å | |
| C7 | C8 | sing | 1.55Å | 1.54Å | |
| N | C8 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| O | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| N1 | C15 | sing | 1.47Å | 1.46Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.0° | 111.0° |
| C | N | C8 | 117.0° | 111.0° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H2 | 109.4° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| N | C1 | C2 | 128.2° | 129.9° |
| N | C1 | C6 | 110.7° | 111.0° |
| C1 | N | C8 | 108.5° | 107.9° |
| C1 | C2 | C3 | 118.5° | 120.2° |
| C2 | C1 | C6 | 121.1° | 119.1° |
| C1 | C2 | H5 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | H6 | 119.6° | 119.9° |
| C3 | C2 | H5 | 120.7° | 119.8° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | C4 | H7 | 119.8° | 120.0° |
| C4 | C3 | H6 | 119.7° | 119.9° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H7 | 119.8° | 120.0° |
| C4 | C5 | H8 | 120.3° | 120.0° |
| C5 | C6 | C1 | 119.7° | 120.5° |
| C5 | C6 | C7 | 130.2° | 131.6° |
| C6 | C5 | H8 | 120.2° | 120.0° |
| C1 | C6 | C7 | 110.0° | 107.9° |
| C6 | C7 | C8 | 102.4° | 102.8° |
| C6 | C7 | H9 | 111.2° | 110.7° |
| C6 | C7 | H10 | 111.2° | 110.7° |
| C7 | C8 | N | 105.8° | 102.6° |
| C7 | C8 | C9 | 109.2° | 110.8° |
| C8 | C7 | H9 | 111.2° | 110.8° |
| C8 | C7 | H10 | 111.2° | 110.7° |
| C7 | C8 | H | 110.0° | 110.8° |
| N | C8 | C9 | 110.8° | 110.8° |
| N | C8 | H | 110.9° | 110.9° |
| C8 | C9 | O | 120.1° | 120.0° |
| C8 | C9 | N1 | 118.1° | 120.0° |
| C9 | C8 | H | 110.1° | 110.7° |
| O | C9 | N1 | 121.7° | 120.0° |
| C9 | N1 | C10 | 125.6° | 120.6° |
| C9 | N1 | C15 | 120.4° | 120.7° |
| N1 | C10 | C11 | 111.8° | 108.8° |
| C10 | N1 | C15 | 114.0° | 118.7° |
| N1 | C10 | H11 | 108.9° | 109.6° |
| N1 | C10 | H12 | 108.9° | 109.5° |
| C10 | C11 | C12 | 110.6° | 109.3° |
| C11 | C10 | H11 | 108.9° | 109.6° |
| C11 | C10 | H12 | 108.9° | 109.6° |
| C10 | C11 | H13 | 109.2° | 109.5° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| C11 | C12 | C13 | 110.1° | 109.6° |
| C11 | C12 | H15 | 109.3° | 109.5° |
| C11 | C12 | H16 | 109.3° | 109.5° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C12 | C11 | H14 | 109.2° | 109.5° |
| C12 | C13 | C14 | 111.9° | 109.5° |
| C12 | C13 | C15 | 108.8° | 109.3° |
| C12 | C13 | H1 | 109.4° | 109.5° |
| C13 | C12 | H15 | 109.3° | 109.4° |
| C13 | C12 | H16 | 109.3° | 109.5° |
| C13 | C14 | N2 | 115.8° | 120.0° |
| C13 | C14 | O1 | 121.1° | 120.0° |
| C14 | C13 | C15 | 107.8° | 109.5° |
| C14 | C13 | H1 | 109.6° | 109.5° |
| N2 | C14 | O1 | 122.9° | 120.0° |
| C14 | N2 | H17 | 120.0° | 120.1° |
| C14 | N2 | H18 | 120.0° | 120.0° |
| C13 | C15 | N1 | 109.6° | 108.8° |
| C15 | C13 | H1 | 109.4° | 109.5° |
| C13 | C15 | H19 | 109.4° | 109.6° |
| C13 | C15 | H20 | 109.4° | 109.6° |
| N1 | C15 | H19 | 109.5° | 109.5° |
| N1 | C15 | H20 | 109.5° | 109.6° |
| H9 | C7 | H10 | 109.5° | 110.8° |
| H11 | C10 | H12 | 109.5° | 109.7° |
| H19 | C15 | H20 | 109.4° | 109.7° |
| H17 | N2 | H18 | 120.0° | 120.0° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C8 | 140.6° | 121.8° |
| C | N | C1 | C2 | 27.9° | 76.4° |
| C | N | C1 | C6 | 152.6° | 103.6° |
| C | N | C8 | C7 | 159.4° | 94.6° |
| C | N | C8 | C9 | 82.3° | 147.1° |
| C | N | C8 | H | 40.2° | 23.8° |
| N | C | H3 | H2 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C1 | C2 | C6 | 179.4° | 179.9° |
| N | C1 | C2 | C3 | 179.6° | 179.3° |
| N | C1 | C6 | C5 | 178.8° | 179.5° |
| N | C1 | C6 | C7 | 2.1° | 0.6° |
| C1 | N | C8 | C7 | 16.6° | 27.2° |
| C1 | N | C8 | C9 | 134.8° | 91.0° |
| C1 | N | C8 | H | 102.6° | 145.6° |
| C1 | N | C | H3 | 180.0° | 59.9° |
| C1 | N | C | H2 | 60.0° | 179.9° |
| C1 | N | C | H4 | 60.0° | 60.1° |
| N | C1 | C2 | H5 | 0.5° | 0.4° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C2 | C1 | C6 | C5 | 0.7° | 0.4° |
| C2 | C1 | C6 | C7 | 178.4° | 179.4° |
| C2 | C1 | N | C8 | 168.5° | 161.8° |
| C1 | C2 | C3 | H6 | 179.2° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.7° | 0.4° |
| C3 | C2 | C1 | C6 | 0.1° | 0.6° |
| C2 | C3 | C4 | H7 | 179.3° | 179.8° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H8 | 179.9° | 179.8° |
| C4 | C3 | C2 | H5 | 179.2° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.8° | 0.2° |
| C4 | C5 | C6 | C7 | 178.0° | 179.6° |
| C5 | C4 | C3 | H6 | 179.3° | 179.8° |
| C5 | C6 | C1 | C7 | 179.0° | 179.8° |
| C5 | C6 | C7 | C8 | 171.0° | 163.8° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H9 | 70.2° | 45.4° |
| C5 | C6 | C7 | H10 | 52.2° | 77.9° |
| C1 | C6 | C7 | C8 | 7.9° | 16.1° |
| C6 | C1 | N | C8 | 12.0° | 18.3° |
| C1 | C6 | C5 | H8 | 179.2° | 179.8° |
| C1 | C6 | C7 | H9 | 110.9° | 134.4° |
| C1 | C6 | C7 | H10 | 126.7° | 102.2° |
| C6 | C1 | C2 | H5 | 179.9° | 179.7° |
| C6 | C7 | C8 | H9 | 118.9° | 118.3° |
| C6 | C7 | C8 | H10 | 118.8° | 118.3° |
| C6 | C7 | C8 | N | 14.4° | 25.6° |
| C6 | C7 | C8 | C9 | 133.8° | 92.7° |
| C7 | C6 | C5 | H8 | 2.0° | 0.4° |
| C6 | C7 | H9 | H10 | 123.3° | 123.3° |
| C6 | C7 | C8 | H | 105.4° | 144.0° |
| C7 | C8 | N | C9 | 118.2° | 118.3° |
| C7 | C8 | N | H | 119.2° | 118.4° |
| C7 | C8 | C9 | H | 120.8° | 123.3° |
| C7 | C8 | C9 | O | 86.0° | 100.0° |
| C7 | C8 | C9 | N1 | 91.9° | 80.0° |
| C8 | C7 | H9 | H10 | 123.3° | 123.3° |
| N | C8 | C9 | H | 123.1° | 123.5° |
| N | C8 | C9 | O | 30.1° | 13.2° |
| N | C8 | C9 | N1 | 152.0° | 166.8° |
| N | C8 | C7 | H9 | 104.4° | 143.9° |
| N | C8 | C7 | H10 | 133.3° | 92.7° |
| C8 | N | C | H3 | 42.5° | 179.9° |
| C8 | N | C | H2 | 77.5° | 60.1° |
| C8 | N | C | H4 | 162.5° | 59.9° |
| C8 | C9 | O | N1 | 177.8° | 180.0° |
| C8 | C9 | N1 | C10 | 1.6° | 0.0° |
| C8 | C9 | N1 | C15 | 177.3° | 179.7° |
| C9 | C8 | C7 | H9 | 14.9° | 25.6° |
| C9 | C8 | C7 | H10 | 107.4° | 149.0° |
| O | C9 | N1 | C10 | 176.2° | 180.0° |
| O | C9 | N1 | C15 | 4.8° | 0.3° |
| O | C9 | C8 | H | 153.2° | 136.7° |
| C9 | N1 | C10 | C15 | 179.0° | 179.7° |
| C9 | N1 | C10 | C11 | 124.1° | 126.1° |
| C9 | N1 | C15 | C13 | 120.5° | 126.1° |
| N1 | C9 | C8 | H | 29.0° | 43.3° |
| C9 | N1 | C10 | H11 | 115.5° | 114.1° |
| C9 | N1 | C10 | H12 | 3.8° | 6.4° |
| C9 | N1 | C15 | H19 | 119.4° | 6.3° |
| C9 | N1 | C15 | H20 | 0.5° | 114.0° |
| N1 | C10 | C11 | H11 | 120.3° | 119.8° |
| N1 | C10 | C11 | H12 | 120.4° | 119.7° |
| N1 | C10 | C11 | C12 | 51.9° | 54.7° |
| C10 | N1 | C15 | C13 | 58.5° | 53.6° |
| N1 | C10 | H11 | H12 | 118.9° | 120.3° |
| C10 | N1 | C15 | H19 | 61.5° | 173.4° |
| C10 | N1 | C15 | H20 | 178.5° | 66.2° |
| N1 | C10 | C11 | H13 | 172.1° | 174.6° |
| N1 | C10 | C11 | H14 | 68.3° | 65.3° |
| C10 | C11 | C12 | H13 | 120.1° | 119.9° |
| C10 | C11 | C12 | H14 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 55.0° | 61.4° |
| C11 | C10 | N1 | C15 | 54.9° | 53.7° |
| C11 | C10 | H11 | H12 | 118.9° | 120.3° |
| C10 | C11 | C12 | H15 | 65.1° | 178.6° |
| C10 | C11 | C12 | H16 | 175.1° | 58.7° |
| C10 | C11 | H13 | H14 | 119.5° | 120.2° |
| C11 | C12 | C13 | H15 | 120.1° | 120.0° |
| C11 | C12 | C13 | H16 | 120.1° | 120.1° |
| C11 | C12 | C13 | C14 | 177.7° | 178.7° |
| C11 | C12 | C13 | C15 | 58.7° | 61.4° |
| C12 | C11 | C10 | H11 | 68.4° | 65.2° |
| C12 | C11 | C10 | H12 | 172.3° | 174.4° |
| C11 | C12 | C13 | H1 | 60.6° | 58.6° |
| C11 | C12 | H15 | H16 | 119.7° | 120.0° |
| C12 | C11 | H13 | H14 | 119.5° | 120.1° |
| C12 | C13 | C14 | C15 | 119.5° | 119.8° |
| C12 | C13 | C14 | H1 | 121.5° | 120.1° |
| C12 | C13 | C14 | N2 | 121.9° | 60.1° |
| C12 | C13 | C14 | O1 | 63.4° | 119.9° |
| C12 | C13 | C15 | H1 | 119.4° | 120.0° |
| C12 | C13 | C15 | N1 | 59.5° | 54.7° |
| C12 | C13 | C15 | H19 | 60.5° | 174.4° |
| C12 | C13 | C15 | H20 | 179.6° | 65.2° |
| C13 | C12 | H15 | H16 | 119.7° | 119.9° |
| C13 | C12 | C11 | H13 | 175.1° | 178.7° |
| C13 | C12 | C11 | H14 | 65.2° | 58.6° |
| C13 | C14 | N2 | O1 | 174.6° | 179.9° |
| C14 | C13 | C15 | H1 | 119.1° | 120.0° |
| C14 | C13 | C15 | N1 | 179.0° | 174.6° |
| C14 | C13 | C15 | H19 | 61.0° | 65.6° |
| C14 | C13 | C15 | H20 | 59.0° | 54.8° |
| C13 | C14 | N2 | H17 | 174.6° | 0.1° |
| C13 | C14 | N2 | H18 | 5.4° | 180.0° |
| C14 | C13 | C12 | H15 | 57.6° | 58.6° |
| C14 | C13 | C12 | H16 | 62.2° | 61.3° |
| N2 | C14 | C13 | C15 | 118.6° | 179.9° |
| N2 | C14 | C13 | H1 | 0.4° | 60.1° |
| C14 | N2 | H17 | H18 | 179.9° | 179.9° |
| O1 | C14 | C13 | C15 | 56.2° | 0.0° |
| O1 | C14 | C13 | H1 | 175.1° | 120.0° |
| O1 | C14 | N2 | H17 | 0.0° | 180.0° |
| O1 | C14 | N2 | H18 | 180.0° | 0.0° |
| C13 | C15 | N1 | H19 | 120.0° | 119.8° |
| C13 | C15 | N1 | H20 | 120.0° | 119.8° |
| C13 | C15 | H19 | H20 | 119.9° | 120.4° |
| C15 | C13 | C12 | H15 | 61.4° | 178.6° |
| C15 | C13 | C12 | H16 | 178.8° | 58.7° |
| C15 | N1 | C10 | H11 | 65.4° | 66.2° |
| C15 | N1 | C10 | H12 | 175.2° | 173.4° |
| N1 | C15 | C13 | H1 | 59.9° | 65.3° |
| N1 | C15 | H19 | H20 | 120.0° | 120.3° |
| H7 | C4 | C5 | H8 | 0.1° | 0.1° |
| H7 | C4 | C3 | H6 | 0.7° | 0.4° |
| H9 | C7 | C8 | H | 135.8° | 97.6° |
| H10 | C7 | C8 | H | 13.5° | 25.7° |
| H11 | C10 | C11 | H13 | 51.7° | 54.7° |
| H11 | C10 | C11 | H14 | 171.4° | 174.9° |
| H12 | C10 | C11 | H13 | 67.6° | 65.7° |
| H12 | C10 | C11 | H14 | 52.1° | 54.5° |
| H1 | C13 | C15 | H19 | 179.9° | 54.4° |
| H1 | C13 | C15 | H20 | 60.1° | 174.8° |
| H1 | C13 | C12 | H15 | 179.3° | 61.4° |
| H1 | C13 | C12 | H16 | 59.5° | 178.6° |
| H15 | C12 | C11 | H13 | 55.0° | 58.7° |
| H15 | C12 | C11 | H14 | 174.7° | 61.4° |
| H16 | C12 | C11 | H13 | 64.8° | 61.2° |
| H16 | C12 | C11 | H14 | 54.9° | 178.6° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.8° | 0.2° |
