A1B1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.46Å | |
| N | C7 | sing | 1.35Å | 1.35Å | |
| O | C7 | doub | 1.22Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O1 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.9° | 120.0° |
| C | C1 | C14 | 121.0° | 120.0° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C2 | C1 | C14 | 117.9° | 120.0° |
| C1 | C2 | H4 | 119.5° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 119.5° | 120.1° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| C4 | C3 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C4 | C5 | C14 | 118.7° | 120.0° |
| C5 | C4 | H6 | 119.8° | 120.1° |
| C5 | C6 | N | 114.0° | 109.5° |
| C6 | C5 | C14 | 122.6° | 120.0° |
| C5 | C6 | H8 | 108.3° | 109.5° |
| C5 | C6 | H7 | 108.3° | 109.5° |
| C6 | N | C7 | 118.7° | 120.0° |
| N | C6 | H8 | 108.3° | 109.4° |
| N | C6 | H7 | 108.3° | 109.4° |
| C6 | N | H9 | 120.7° | 120.0° |
| N | C7 | O | 123.6° | 120.0° |
| N | C7 | N1 | 115.0° | 120.0° |
| C7 | N | H9 | 120.6° | 120.0° |
| O | C7 | N1 | 121.5° | 120.0° |
| C7 | N1 | C8 | 127.0° | 120.7° |
| C7 | N1 | C13 | 117.4° | 120.6° |
| N1 | C8 | C9 | 112.4° | 108.8° |
| C8 | N1 | C13 | 115.5° | 118.8° |
| N1 | C8 | H10 | 108.7° | 109.6° |
| N1 | C8 | H11 | 108.7° | 109.6° |
| C8 | C9 | C10 | 111.5° | 109.3° |
| C9 | C8 | H10 | 108.8° | 109.6° |
| C9 | C8 | H11 | 108.7° | 109.6° |
| C8 | C9 | H12 | 109.0° | 109.4° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C9 | C10 | C11 | 110.8° | 109.5° |
| C9 | C10 | H14 | 109.1° | 109.5° |
| C9 | C10 | H15 | 109.2° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C9 | H13 | 108.9° | 109.5° |
| C10 | C11 | C12 | 112.2° | 109.5° |
| C10 | C11 | C13 | 106.8° | 109.3° |
| C11 | C10 | H14 | 109.1° | 109.4° |
| C11 | C10 | H15 | 109.2° | 109.4° |
| C10 | C11 | H | 109.3° | 109.5° |
| C11 | C12 | N2 | 116.1° | 120.0° |
| C11 | C12 | O1 | 121.2° | 120.0° |
| C12 | C11 | C13 | 109.5° | 109.5° |
| C12 | C11 | H | 109.5° | 109.6° |
| N2 | C12 | O1 | 122.6° | 120.0° |
| C12 | N2 | H17 | 120.0° | 120.1° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C11 | C13 | N1 | 109.9° | 108.8° |
| C11 | C13 | H18 | 109.3° | 109.6° |
| C11 | C13 | H19 | 109.3° | 109.6° |
| C13 | C11 | H | 109.5° | 109.5° |
| N1 | C13 | H18 | 109.4° | 109.6° |
| N1 | C13 | H19 | 109.4° | 109.5° |
| C5 | C14 | C1 | 121.7° | 120.0° |
| C5 | C14 | H20 | 119.1° | 120.0° |
| C1 | C14 | H20 | 119.2° | 120.0° |
| H8 | C6 | H7 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.4° | 109.7° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.7° |
| H17 | N2 | H16 | 120.0° | 119.9° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C14 | 175.6° | 179.8° |
| C | C1 | C2 | C3 | 171.6° | 180.0° |
| C | C1 | C14 | C5 | 171.6° | 179.7° |
| C | C1 | C2 | H4 | 8.4° | 0.0° |
| C | C1 | C14 | H20 | 8.4° | 0.3° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C2 | C1 | C14 | C5 | 4.0° | 0.5° |
| C1 | C2 | C3 | H5 | 178.5° | 179.9° |
| C2 | C1 | C14 | H20 | 176.0° | 180.0° |
| C2 | C1 | C | H2 | 92.3° | 90.1° |
| C2 | C1 | C | H3 | 147.7° | 150.0° |
| C2 | C1 | C | H1 | 27.7° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | C14 | 4.0° | 0.2° |
| C2 | C3 | C4 | H6 | 178.8° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 178.8° | 179.7° |
| C3 | C4 | C5 | C14 | 1.2° | 0.2° |
| C4 | C3 | C2 | H4 | 178.5° | 180.0° |
| C4 | C5 | C6 | C14 | 177.5° | 180.0° |
| C4 | C5 | C6 | N | 163.9° | 90.0° |
| C4 | C5 | C14 | C1 | 1.4° | 0.5° |
| C4 | C5 | C6 | H8 | 75.4° | 150.0° |
| C4 | C5 | C6 | H7 | 43.2° | 30.0° |
| C5 | C4 | C3 | H5 | 178.8° | 179.9° |
| C4 | C5 | C14 | H20 | 178.6° | 180.0° |
| C5 | C6 | N | H8 | 120.7° | 120.0° |
| C5 | C6 | N | H7 | 120.7° | 120.0° |
| C5 | C6 | N | C7 | 84.2° | 180.0° |
| C6 | C5 | C14 | C1 | 176.1° | 179.5° |
| C6 | C5 | C4 | H6 | 1.2° | 0.0° |
| C5 | C6 | H8 | H7 | 117.9° | 120.0° |
| C5 | C6 | N | H9 | 95.8° | 0.0° |
| C6 | C5 | C14 | H20 | 4.0° | 0.0° |
| C6 | N | C7 | H9 | 180.0° | 179.9° |
| C6 | N | C7 | O | 3.6° | 4.9° |
| C6 | N | C7 | N1 | 176.5° | 175.0° |
| N | C6 | C5 | C14 | 13.6° | 89.9° |
| N | C6 | H8 | H7 | 117.9° | 120.0° |
| N | C7 | O | N1 | 179.9° | 179.9° |
| N | C7 | N1 | C8 | 9.9° | 174.7° |
| N | C7 | N1 | C13 | 173.2° | 5.6° |
| C7 | N | C6 | H8 | 36.5° | 60.1° |
| C7 | N | C6 | H7 | 155.2° | 60.0° |
| O | C7 | N1 | C8 | 170.2° | 5.2° |
| O | C7 | N1 | C13 | 6.8° | 174.5° |
| O | C7 | N | H9 | 176.4° | 175.0° |
| C7 | N1 | C8 | C13 | 177.0° | 179.7° |
| C7 | N1 | C8 | C9 | 128.2° | 126.1° |
| C7 | N1 | C13 | C11 | 119.8° | 126.1° |
| C7 | N1 | C8 | H10 | 111.3° | 114.2° |
| C7 | N1 | C8 | H11 | 7.8° | 6.3° |
| C7 | N1 | C13 | H18 | 120.1° | 6.3° |
| C7 | N1 | C13 | H19 | 0.2° | 114.1° |
| N1 | C7 | N | H9 | 3.5° | 5.1° |
| N1 | C8 | C9 | H10 | 120.4° | 119.8° |
| N1 | C8 | C9 | H11 | 120.5° | 119.8° |
| N1 | C8 | C9 | C10 | 46.1° | 54.7° |
| C8 | N1 | C13 | C11 | 57.5° | 53.6° |
| N1 | C8 | H10 | H11 | 118.7° | 120.4° |
| C8 | N1 | C13 | H18 | 62.6° | 173.4° |
| C8 | N1 | C13 | H19 | 177.5° | 66.2° |
| N1 | C8 | C9 | H12 | 166.4° | 174.6° |
| N1 | C8 | C9 | H13 | 74.2° | 65.3° |
| C8 | C9 | C10 | H12 | 120.3° | 119.9° |
| C8 | C9 | C10 | H13 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 54.3° | 61.4° |
| C9 | C8 | N1 | C13 | 48.8° | 53.6° |
| C9 | C8 | H10 | H11 | 118.7° | 120.4° |
| C8 | C9 | C10 | H14 | 65.9° | 178.6° |
| C8 | C9 | C10 | H15 | 174.5° | 58.6° |
| C8 | C9 | H12 | H13 | 119.1° | 120.1° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | H15 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 178.4° | 178.7° |
| C9 | C10 | C11 | C13 | 61.6° | 61.3° |
| C10 | C9 | C8 | H10 | 74.4° | 65.1° |
| C10 | C9 | C8 | H11 | 166.5° | 174.4° |
| C9 | C10 | H14 | H15 | 119.4° | 120.0° |
| C9 | C10 | C11 | H | 56.8° | 58.6° |
| C10 | C9 | H12 | H13 | 119.0° | 120.1° |
| C10 | C11 | C12 | C13 | 118.4° | 119.8° |
| C10 | C11 | C12 | H | 121.5° | 120.1° |
| C10 | C11 | C12 | N2 | 96.1° | 180.0° |
| C10 | C11 | C12 | O1 | 85.4° | 0.0° |
| C10 | C11 | C13 | H | 118.2° | 119.9° |
| C10 | C11 | C13 | N1 | 61.8° | 54.6° |
| C11 | C10 | H14 | H15 | 119.4° | 119.9° |
| C10 | C11 | C13 | H18 | 58.3° | 174.4° |
| C10 | C11 | C13 | H19 | 178.2° | 65.1° |
| C11 | C10 | C9 | H12 | 174.6° | 178.7° |
| C11 | C10 | C9 | H13 | 66.0° | 58.6° |
| C11 | C12 | N2 | O1 | 178.5° | 179.9° |
| C12 | C11 | C13 | H | 120.1° | 120.1° |
| C12 | C11 | C13 | N1 | 176.5° | 174.6° |
| C12 | C11 | C10 | H14 | 61.4° | 58.7° |
| C12 | C11 | C10 | H15 | 58.2° | 61.3° |
| C12 | C11 | C13 | H18 | 63.4° | 65.6° |
| C12 | C11 | C13 | H19 | 56.5° | 54.8° |
| C11 | C12 | N2 | H17 | 178.5° | 180.0° |
| C11 | C12 | N2 | H16 | 1.5° | 0.1° |
| N2 | C12 | C11 | C13 | 145.5° | 60.2° |
| C12 | N2 | H17 | H16 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 25.5° | 59.9° |
| O1 | C12 | C11 | C13 | 33.0° | 119.9° |
| O1 | C12 | N2 | H17 | 0.0° | 0.1° |
| O1 | C12 | N2 | H16 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 153.1° | 120.1° |
| C11 | C13 | N1 | H18 | 120.0° | 119.8° |
| C11 | C13 | N1 | H19 | 120.0° | 119.8° |
| C13 | C11 | C10 | H14 | 58.6° | 178.6° |
| C13 | C11 | C10 | H15 | 178.2° | 58.7° |
| C11 | C13 | H18 | H19 | 119.8° | 120.4° |
| C13 | N1 | C8 | H10 | 71.7° | 66.2° |
| C13 | N1 | C8 | H11 | 169.2° | 173.4° |
| N1 | C13 | H18 | H19 | 119.9° | 120.3° |
| N1 | C13 | C11 | H | 56.4° | 65.3° |
| C5 | C14 | C1 | H20 | 180.0° | 179.5° |
| C14 | C5 | C4 | H6 | 178.8° | 180.0° |
| C14 | C5 | C6 | H8 | 107.1° | 30.0° |
| C14 | C5 | C6 | H7 | 134.2° | 150.1° |
| C14 | C1 | C2 | H4 | 176.0° | 179.7° |
| C14 | C1 | C | H2 | 92.2° | 89.7° |
| C14 | C1 | C | H3 | 27.7° | 30.2° |
| C14 | C1 | C | H1 | 147.7° | 150.3° |
| H6 | C4 | C3 | H5 | 1.2° | 0.2° |
| H8 | C6 | N | H9 | 143.5° | 120.0° |
| H7 | C6 | N | H9 | 24.8° | 120.0° |
| H10 | C8 | C9 | H12 | 46.0° | 54.8° |
| H10 | C8 | C9 | H13 | 165.4° | 174.9° |
| H11 | C8 | C9 | H12 | 73.1° | 65.7° |
| H11 | C8 | C9 | H13 | 46.2° | 54.4° |
| H14 | C10 | C11 | H | 176.9° | 61.5° |
| H14 | C10 | C9 | H12 | 54.4° | 58.7° |
| H14 | C10 | C9 | H13 | 173.8° | 61.4° |
| H15 | C10 | C11 | H | 63.5° | 178.6° |
| H15 | C10 | C9 | H12 | 65.2° | 61.3° |
| H15 | C10 | C9 | H13 | 54.2° | 178.6° |
| H18 | C13 | C11 | H | 176.5° | 54.5° |
| H19 | C13 | C11 | H | 63.6° | 174.9° |
| H5 | C3 | C2 | H4 | 1.5° | 0.1° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
