A1BAB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.33Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C7 | C3 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | sing | 1.54Å | 1.58Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | C2 | sing | 1.53Å | 1.60Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C12 | sing | 1.38Å | 1.35Å | |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 121.5° | 119.9° |
| C10 | C9 | C8 | 124.6° | 119.9° |
| C10 | C9 | H11 | 117.7° | 120.0° |
| C9 | C10 | H12 | 119.3° | 120.1° |
| C10 | C11 | C6 | 115.2° | 120.2° |
| C11 | C10 | H12 | 119.2° | 120.0° |
| C10 | C11 | H13 | 122.4° | 119.9° |
| C9 | C8 | C7 | 119.7° | 120.2° |
| C8 | C9 | H11 | 117.7° | 120.0° |
| C9 | C8 | H10 | 120.2° | 119.9° |
| C11 | C6 | C7 | 121.8° | 119.8° |
| C11 | C6 | C5 | 135.3° | 130.4° |
| C6 | C11 | H13 | 122.4° | 119.8° |
| C8 | C7 | C6 | 117.2° | 119.9° |
| C8 | C7 | C3 | 121.6° | 130.4° |
| C7 | C8 | H10 | 120.1° | 119.9° |
| C7 | C6 | C5 | 102.9° | 109.8° |
| C6 | C7 | C3 | 121.2° | 109.8° |
| C6 | C5 | C4 | 106.0° | 105.2° |
| C6 | C5 | H8 | 110.3° | 110.4° |
| C6 | C5 | H9 | 110.3° | 110.3° |
| C7 | C3 | C4 | 96.9° | 105.1° |
| C7 | C3 | C2 | 114.4° | 110.3° |
| C7 | C3 | H2 | 111.7° | 110.3° |
| C5 | C4 | C3 | 109.7° | 102.4° |
| C5 | C4 | H7 | 109.4° | 110.8° |
| C5 | C4 | H6 | 109.4° | 111.0° |
| C4 | C5 | H8 | 110.3° | 110.3° |
| C4 | C5 | H9 | 110.3° | 110.2° |
| C4 | C3 | C2 | 111.8° | 110.3° |
| C4 | C3 | H2 | 110.9° | 110.3° |
| C3 | C4 | H7 | 109.4° | 110.8° |
| C3 | C4 | H6 | 109.4° | 110.8° |
| C3 | C2 | C1 | 109.7° | 109.5° |
| C3 | C2 | N1 | 110.4° | 109.5° |
| C2 | C3 | H2 | 110.5° | 110.3° |
| C3 | C2 | H1 | 109.1° | 109.5° |
| C2 | C1 | O1 | 108.8° | 109.5° |
| C1 | C2 | N1 | 108.7° | 109.5° |
| C2 | C1 | H5 | 109.6° | 109.5° |
| C2 | C1 | H4 | 109.6° | 109.5° |
| C1 | C2 | H1 | 108.7° | 109.5° |
| O1 | C1 | H5 | 109.7° | 109.4° |
| O1 | C1 | H4 | 109.7° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C2 | N1 | C12 | 124.9° | 120.0° |
| N1 | C2 | H1 | 110.3° | 109.4° |
| C2 | N1 | H14 | 105.5° | 120.0° |
| N1 | C12 | C13 | 121.3° | 120.9° |
| N1 | C12 | N4 | 118.4° | 120.8° |
| C12 | N1 | H14 | 105.5° | 120.0° |
| C13 | C12 | N4 | 120.3° | 118.3° |
| C12 | C13 | C14 | 138.6° | 135.1° |
| C12 | C13 | C16 | 115.6° | 118.7° |
| C12 | N4 | C17 | 117.9° | 121.0° |
| C13 | C14 | C15 | 108.4° | 106.8° |
| C14 | C13 | C16 | 105.8° | 106.2° |
| C13 | C14 | H15 | 125.8° | 126.6° |
| C14 | C15 | N2 | 108.0° | 109.8° |
| C15 | C14 | H15 | 125.8° | 126.6° |
| C14 | C15 | H16 | 126.0° | 125.1° |
| C13 | C16 | N2 | 109.2° | 107.2° |
| C13 | C16 | N3 | 124.6° | 118.6° |
| N4 | C17 | N3 | 127.0° | 122.7° |
| N4 | C17 | H18 | 116.5° | 118.7° |
| C15 | N2 | C16 | 108.6° | 110.0° |
| C15 | N2 | H17 | 125.7° | 125.0° |
| N2 | C15 | H16 | 126.0° | 125.1° |
| N2 | C16 | N3 | 126.2° | 134.3° |
| C16 | N2 | H17 | 125.7° | 125.0° |
| C16 | N3 | C17 | 114.6° | 120.7° |
| N3 | C17 | H18 | 116.5° | 118.6° |
| H5 | C1 | H4 | 109.4° | 109.4° |
| H7 | C4 | H6 | 109.5° | 110.8° |
| H8 | C5 | H9 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.4° | 0.1° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C9 | C10 | C11 | H13 | 179.6° | 180.0° |
| C10 | C9 | C8 | H10 | 178.9° | 180.0° |
| C11 | C10 | C9 | C8 | 1.1° | 0.1° |
| C10 | C11 | C6 | H13 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 0.3° | 0.1° |
| C10 | C11 | C6 | C5 | 179.8° | 180.0° |
| C11 | C10 | C9 | H11 | 178.9° | 180.0° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | C3 | 179.1° | 180.0° |
| C8 | C9 | C10 | H12 | 178.9° | 180.0° |
| C11 | C6 | C7 | C8 | 0.3° | 0.0° |
| C11 | C6 | C7 | C5 | 180.0° | 180.0° |
| C11 | C6 | C7 | C3 | 179.8° | 180.0° |
| C11 | C6 | C5 | C4 | 168.8° | 162.8° |
| C6 | C11 | C10 | H12 | 179.6° | 180.0° |
| C11 | C6 | C5 | H8 | 71.7° | 78.3° |
| C11 | C6 | C5 | H9 | 49.4° | 44.0° |
| C8 | C7 | C6 | C3 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 179.8° | 180.0° |
| C8 | C7 | C3 | C4 | 168.7° | 162.8° |
| C8 | C7 | C3 | C2 | 51.0° | 43.9° |
| C8 | C7 | C3 | H2 | 75.5° | 78.2° |
| C7 | C8 | C9 | H11 | 178.9° | 180.0° |
| C7 | C6 | C5 | C4 | 11.2° | 17.2° |
| C6 | C7 | C3 | C4 | 10.8° | 17.2° |
| C6 | C7 | C3 | C2 | 128.5° | 136.1° |
| C6 | C7 | C3 | H2 | 105.1° | 101.8° |
| C7 | C6 | C11 | H13 | 179.7° | 180.0° |
| C7 | C6 | C5 | H8 | 108.2° | 101.7° |
| C7 | C6 | C5 | H9 | 130.7° | 136.0° |
| C6 | C7 | C8 | H10 | 179.6° | 180.0° |
| C5 | C6 | C7 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H8 | 119.4° | 119.0° |
| C6 | C5 | C4 | H9 | 119.5° | 118.9° |
| C6 | C5 | C4 | C3 | 18.9° | 26.4° |
| C5 | C6 | C11 | H13 | 0.2° | 0.0° |
| C6 | C5 | C4 | H7 | 138.9° | 91.8° |
| C6 | C5 | C4 | H6 | 101.1° | 144.7° |
| C6 | C5 | H8 | H9 | 121.6° | 122.2° |
| C7 | C3 | C4 | C5 | 16.8° | 26.3° |
| C7 | C3 | C4 | C2 | 119.8° | 119.0° |
| C7 | C3 | C4 | H2 | 116.4° | 119.0° |
| C7 | C3 | C2 | H2 | 127.1° | 122.2° |
| C7 | C3 | C2 | C1 | 98.7° | 175.8° |
| C7 | C3 | C2 | N1 | 21.1° | 64.2° |
| C7 | C3 | C2 | H1 | 142.4° | 55.7° |
| C7 | C3 | C4 | H7 | 136.9° | 91.9° |
| C7 | C3 | C4 | H6 | 103.2° | 144.8° |
| C3 | C7 | C8 | H10 | 0.9° | 0.0° |
| C5 | C4 | C3 | H7 | 120.0° | 118.2° |
| C5 | C4 | C3 | H6 | 120.0° | 118.4° |
| C5 | C4 | C3 | C2 | 136.6° | 145.3° |
| C5 | C4 | C3 | H2 | 99.6° | 92.6° |
| C5 | C4 | H7 | H6 | 119.9° | 123.7° |
| C4 | C5 | H8 | H9 | 121.6° | 122.0° |
| C4 | C3 | C2 | H2 | 124.1° | 122.1° |
| C4 | C3 | C2 | C1 | 152.5° | 60.0° |
| C4 | C3 | C2 | N1 | 87.7° | 180.0° |
| C4 | C3 | C2 | H1 | 33.6° | 60.0° |
| C3 | C4 | H7 | H6 | 119.9° | 123.4° |
| C3 | C4 | C5 | H8 | 100.5° | 92.6° |
| C3 | C4 | C5 | H9 | 138.4° | 145.3° |
| C3 | C2 | C1 | N1 | 120.8° | 120.0° |
| C3 | C2 | C1 | H1 | 119.1° | 120.1° |
| C3 | C2 | C1 | O1 | 170.4° | 55.0° |
| C3 | C2 | N1 | H1 | 120.6° | 120.0° |
| C3 | C2 | N1 | C12 | 128.3° | 155.0° |
| C3 | C2 | C1 | H5 | 69.7° | 65.0° |
| C3 | C2 | C1 | H4 | 50.5° | 175.0° |
| C2 | C3 | C4 | H7 | 103.4° | 27.1° |
| C2 | C3 | C4 | H6 | 16.6° | 96.3° |
| C3 | C2 | N1 | H14 | 6.3° | 25.1° |
| C2 | C1 | O1 | H5 | 119.9° | 120.0° |
| C2 | C1 | O1 | H4 | 119.9° | 120.1° |
| C1 | C2 | N1 | H1 | 119.1° | 120.0° |
| C1 | C2 | N1 | C12 | 111.3° | 84.9° |
| C1 | C2 | C3 | H2 | 28.4° | 62.1° |
| C2 | C1 | H5 | H4 | 120.3° | 120.1° |
| C1 | C2 | N1 | H14 | 126.6° | 94.9° |
| C2 | C1 | O1 | H3 | 180.0° | 179.9° |
| O1 | C1 | C2 | N1 | 68.8° | 65.1° |
| O1 | C1 | H5 | H4 | 120.3° | 120.0° |
| O1 | C1 | C2 | H1 | 51.3° | 175.0° |
| C2 | N1 | C12 | H14 | 122.1° | 179.9° |
| C2 | N1 | C12 | C13 | 170.5° | 179.9° |
| C2 | N1 | C12 | N4 | 9.1° | 0.1° |
| N1 | C2 | C3 | H2 | 148.2° | 57.9° |
| N1 | C2 | C1 | H5 | 51.1° | 175.0° |
| N1 | C2 | C1 | H4 | 171.3° | 55.0° |
| N1 | C12 | C13 | N4 | 179.6° | 180.0° |
| N1 | C12 | C13 | C14 | 0.1° | 0.0° |
| N1 | C12 | C13 | C16 | 179.4° | 180.0° |
| N1 | C12 | N4 | C17 | 179.7° | 180.0° |
| C12 | N1 | C2 | H1 | 7.7° | 35.0° |
| C12 | C13 | C14 | C16 | 179.5° | 179.9° |
| C12 | C13 | C14 | C15 | 179.6° | 180.0° |
| C13 | C12 | N4 | C17 | 0.1° | 0.0° |
| C12 | C13 | C16 | N2 | 179.6° | 179.9° |
| C12 | C13 | C16 | N3 | 0.2° | 0.0° |
| C12 | C13 | C14 | H15 | 0.4° | 0.1° |
| C13 | C12 | N1 | H14 | 67.4° | 0.1° |
| N4 | C12 | C13 | C14 | 179.8° | 180.0° |
| N4 | C12 | C13 | C16 | 0.2° | 0.0° |
| C12 | N4 | C17 | N3 | 0.6° | 0.0° |
| C12 | N4 | C17 | H18 | 179.4° | 180.0° |
| N4 | C12 | N1 | H14 | 112.9° | 179.9° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | N2 | 0.2° | 0.1° |
| C14 | C13 | C16 | N2 | 0.1° | 0.2° |
| C14 | C13 | C16 | N3 | 179.8° | 180.0° |
| C13 | C14 | C15 | H16 | 179.8° | 179.8° |
| C15 | C14 | C13 | C16 | 0.1° | 0.0° |
| C14 | C15 | N2 | H16 | 180.0° | 180.0° |
| C14 | C15 | N2 | C16 | 0.2° | 0.2° |
| C14 | C15 | N2 | H17 | 179.8° | 180.0° |
| C13 | C16 | N2 | C15 | 0.2° | 0.2° |
| C13 | C16 | N2 | N3 | 179.8° | 179.8° |
| C13 | C16 | N3 | C17 | 0.2° | 0.0° |
| C13 | C16 | N2 | H17 | 179.8° | 180.0° |
| C16 | C13 | C14 | H15 | 179.9° | 180.0° |
| N4 | C17 | N3 | C16 | 0.6° | 0.0° |
| N4 | C17 | N3 | H18 | 180.0° | 180.0° |
| C15 | N2 | C16 | H17 | 180.0° | 179.7° |
| C15 | N2 | C16 | N3 | 180.0° | 179.9° |
| N2 | C15 | C14 | H15 | 179.8° | 179.9° |
| N2 | C16 | N3 | C17 | 179.9° | 179.8° |
| C16 | N2 | C15 | H16 | 179.8° | 179.7° |
| N3 | C16 | N2 | H17 | 0.1° | 0.2° |
| C16 | N3 | C17 | H18 | 179.4° | 180.0° |
| H17 | N2 | C15 | H16 | 0.2° | 0.0° |
| H2 | C3 | C2 | H1 | 90.5° | 177.9° |
| H2 | C3 | C4 | H7 | 20.5° | 149.2° |
| H2 | C3 | C4 | H6 | 140.4° | 25.8° |
| H11 | C9 | C10 | H12 | 1.1° | 0.0° |
| H11 | C9 | C8 | H10 | 1.1° | 0.0° |
| H15 | C14 | C15 | H16 | 0.2° | 0.2° |
| H5 | C1 | C2 | H1 | 171.2° | 55.1° |
| H5 | C1 | O1 | H3 | 60.1° | 60.0° |
| H4 | C1 | C2 | H1 | 68.6° | 64.9° |
| H4 | C1 | O1 | H3 | 60.1° | 60.0° |
| H12 | C10 | C11 | H13 | 0.4° | 0.1° |
| H1 | C2 | N1 | H14 | 114.3° | 145.1° |
| H7 | C4 | C5 | H8 | 19.5° | 149.2° |
| H7 | C4 | C5 | H9 | 101.6° | 27.1° |
| H6 | C4 | C5 | H8 | 139.4° | 25.6° |
| H6 | C4 | C5 | H9 | 18.3° | 96.5° |
