A1B9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C15 | sing | 1.74Å | 1.75Å | |
| N4 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| N4 | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| C17 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C6 | sing | 1.40Å | 1.43Å | |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N3 | sing | 1.48Å | 1.47Å | |
| C13 | N3 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 116.8° | 120.1° |
| C16 | C17 | N4 | 132.1° | 133.5° |
| C16 | C17 | C3 | 121.8° | 119.6° |
| C17 | C16 | H16 | 121.6° | 119.9° |
| C16 | C15 | CL1 | 118.2° | 119.7° |
| C16 | C15 | C14 | 122.6° | 120.7° |
| C15 | C16 | H16 | 121.6° | 120.0° |
| CL1 | C15 | C14 | 119.3° | 119.6° |
| C17 | N4 | C2 | 107.0° | 109.5° |
| N4 | C17 | C3 | 106.1° | 106.9° |
| N4 | C2 | C1 | 121.9° | 125.0° |
| N4 | C2 | N1 | 112.5° | 110.0° |
| C17 | C3 | N1 | 108.8° | 106.1° |
| C17 | C3 | C4 | 120.3° | 119.8° |
| C15 | C14 | C4 | 120.9° | 120.3° |
| C15 | C14 | H15 | 119.6° | 119.9° |
| C1 | C2 | N1 | 125.6° | 125.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | N1 | C3 | 105.6° | 107.4° |
| C2 | N1 | H1 | 127.2° | 126.3° |
| N1 | C3 | C4 | 130.7° | 134.1° |
| C3 | N1 | H1 | 127.2° | 126.3° |
| C3 | C4 | C14 | 117.3° | 119.5° |
| C3 | C4 | C5 | 121.4° | 120.2° |
| C14 | C4 | C5 | 120.7° | 120.2° |
| C4 | C14 | H15 | 119.5° | 119.9° |
| C4 | C5 | O1 | 119.4° | 120.0° |
| C4 | C5 | N2 | 117.6° | 120.0° |
| O1 | C5 | N2 | 123.0° | 120.0° |
| C5 | N2 | C6 | 127.5° | 120.0° |
| C5 | N2 | H11 | 116.2° | 120.0° |
| N2 | C6 | C11 | 120.3° | 120.1° |
| N2 | C6 | C7 | 119.2° | 120.0° |
| C6 | N2 | H11 | 116.3° | 120.0° |
| C11 | C6 | C7 | 120.2° | 119.8° |
| C6 | C11 | C10 | 118.4° | 120.0° |
| C6 | C11 | H12 | 120.8° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H4 | 119.7° | 120.1° |
| C11 | C10 | C9 | 120.9° | 120.0° |
| C11 | C10 | C12 | 130.4° | 131.7° |
| C10 | C11 | H12 | 120.8° | 120.0° |
| C7 | C8 | C9 | 119.0° | 120.1° |
| C8 | C7 | H4 | 119.6° | 120.0° |
| C7 | C8 | H5 | 120.5° | 120.0° |
| C9 | C10 | C12 | 108.8° | 108.2° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C10 | C9 | C13 | 109.3° | 108.2° |
| C10 | C12 | N3 | 101.6° | 105.7° |
| C10 | C12 | H13 | 111.4° | 110.2° |
| C10 | C12 | H14 | 111.4° | 110.2° |
| C8 | C9 | C13 | 129.9° | 131.7° |
| C9 | C8 | H5 | 120.5° | 119.9° |
| C9 | C13 | N3 | 101.2° | 105.7° |
| C9 | C13 | H6 | 111.5° | 110.2° |
| C9 | C13 | H7 | 111.5° | 110.2° |
| C12 | N3 | C13 | 107.3° | 103.9° |
| C12 | N3 | H2 | 110.0° | 111.0° |
| N3 | C12 | H13 | 111.4° | 110.2° |
| N3 | C12 | H14 | 111.4° | 110.2° |
| C13 | N3 | H2 | 110.0° | 111.0° |
| N3 | C13 | H6 | 111.5° | 110.2° |
| N3 | C13 | H7 | 111.5° | 110.2° |
| H6 | C13 | H7 | 109.5° | 110.1° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | CL1 | 178.7° | 179.8° |
| C16 | C17 | N4 | C3 | 179.2° | 179.8° |
| C16 | C17 | N4 | C2 | 178.1° | 179.8° |
| C17 | C16 | C15 | C14 | 1.8° | 0.3° |
| C16 | C17 | C3 | N1 | 177.8° | 180.0° |
| C16 | C17 | C3 | C4 | 3.1° | 0.1° |
| C16 | C15 | CL1 | C14 | 179.5° | 179.8° |
| C15 | C16 | C17 | N4 | 179.9° | 179.9° |
| C15 | C16 | C17 | C3 | 1.0° | 0.3° |
| C16 | C15 | C14 | C4 | 1.6° | 0.2° |
| C16 | C15 | C14 | H15 | 178.3° | 180.0° |
| CL1 | C15 | C14 | C4 | 177.8° | 180.0° |
| CL1 | C15 | C14 | H15 | 2.2° | 0.2° |
| CL1 | C15 | C16 | H16 | 1.3° | 0.1° |
| C17 | N4 | C2 | C1 | 179.8° | 179.8° |
| C17 | N4 | C2 | N1 | 0.4° | 0.2° |
| N4 | C17 | C3 | N1 | 1.4° | 0.1° |
| N4 | C17 | C3 | C4 | 176.1° | 180.0° |
| N4 | C17 | C16 | H16 | 0.1° | 0.2° |
| C2 | N4 | C17 | C3 | 1.1° | 0.0° |
| N4 | C2 | C1 | N1 | 179.4° | 180.0° |
| N4 | C2 | N1 | C3 | 0.5° | 0.2° |
| N4 | C2 | N1 | H1 | 179.5° | 179.9° |
| N4 | C2 | C1 | H8 | 0.0° | 90.0° |
| N4 | C2 | C1 | H9 | 120.0° | 30.0° |
| N4 | C2 | C1 | H10 | 120.0° | 150.0° |
| C17 | C3 | N1 | C2 | 1.2° | 0.2° |
| C17 | C3 | N1 | C4 | 174.0° | 179.9° |
| C17 | C3 | C4 | C14 | 6.4° | 0.0° |
| C17 | C3 | C4 | C5 | 177.1° | 179.9° |
| C17 | C3 | N1 | H1 | 178.8° | 179.9° |
| C3 | C17 | C16 | H16 | 178.9° | 180.0° |
| C15 | C14 | C4 | C3 | 5.7° | 0.0° |
| C15 | C14 | C4 | H15 | 180.0° | 179.8° |
| C15 | C14 | C4 | C5 | 176.5° | 180.0° |
| C14 | C15 | C16 | H16 | 178.2° | 179.9° |
| C1 | C2 | N1 | C3 | 178.9° | 179.8° |
| C1 | C2 | N1 | H1 | 1.1° | 0.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | N1 | C3 | H1 | 180.0° | 179.8° |
| C2 | N1 | C3 | C4 | 175.2° | 179.9° |
| N1 | C2 | C1 | H8 | 179.4° | 90.0° |
| N1 | C2 | C1 | H9 | 59.4° | 150.0° |
| N1 | C2 | C1 | H10 | 60.6° | 30.0° |
| N1 | C3 | C4 | C14 | 179.8° | 179.9° |
| N1 | C3 | C4 | C5 | 9.5° | 0.2° |
| C3 | C4 | C14 | C5 | 170.8° | 179.9° |
| C3 | C4 | C5 | O1 | 27.4° | 0.0° |
| C3 | C4 | C5 | N2 | 149.7° | 180.0° |
| C4 | C3 | N1 | H1 | 4.8° | 0.1° |
| C3 | C4 | C14 | H15 | 174.3° | 179.8° |
| C14 | C4 | C5 | O1 | 143.0° | 180.0° |
| C14 | C4 | C5 | N2 | 39.9° | 0.0° |
| C4 | C5 | O1 | N2 | 176.9° | 180.0° |
| C4 | C5 | N2 | C6 | 177.6° | 175.4° |
| C4 | C5 | N2 | H11 | 2.4° | 4.7° |
| C5 | C4 | C14 | H15 | 3.5° | 0.2° |
| O1 | C5 | N2 | C6 | 5.4° | 4.6° |
| O1 | C5 | N2 | H11 | 174.6° | 175.3° |
| C5 | N2 | C6 | H11 | 180.0° | 179.9° |
| C5 | N2 | C6 | C11 | 149.5° | 35.0° |
| C5 | N2 | C6 | C7 | 25.5° | 145.0° |
| N2 | C6 | C11 | C7 | 175.0° | 180.0° |
| N2 | C6 | C11 | C10 | 177.9° | 180.0° |
| N2 | C6 | C7 | C8 | 178.8° | 179.9° |
| N2 | C6 | C7 | H4 | 1.2° | 0.0° |
| N2 | C6 | C11 | H12 | 2.1° | 0.0° |
| C6 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C6 | C7 | C8 | 3.7° | 0.1° |
| C6 | C11 | C10 | C9 | 2.3° | 0.1° |
| C6 | C11 | C10 | C12 | 178.0° | 180.0° |
| C11 | C6 | C7 | H4 | 176.3° | 180.0° |
| C11 | C6 | N2 | H11 | 30.5° | 144.9° |
| C7 | C6 | C11 | C10 | 2.9° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 3.8° | 0.1° |
| C6 | C7 | C8 | H5 | 176.2° | 180.0° |
| C7 | C6 | N2 | H11 | 154.5° | 35.1° |
| C7 | C6 | C11 | H12 | 177.1° | 180.0° |
| C11 | C10 | C9 | C12 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 2.5° | 0.0° |
| C11 | C10 | C9 | C13 | 179.3° | 179.9° |
| C11 | C10 | C12 | N3 | 160.3° | 162.4° |
| C11 | C10 | C12 | H13 | 81.0° | 78.5° |
| C11 | C10 | C12 | H14 | 41.6° | 43.4° |
| C7 | C8 | C9 | C10 | 3.2° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C13 | 179.3° | 180.0° |
| C10 | C9 | C8 | C13 | 176.1° | 180.0° |
| C9 | C10 | C12 | N3 | 19.4° | 17.6° |
| C10 | C9 | C13 | N3 | 20.9° | 17.5° |
| C10 | C9 | C8 | H5 | 176.8° | 180.0° |
| C10 | C9 | C13 | H6 | 139.5° | 136.6° |
| C10 | C9 | C13 | H7 | 97.7° | 101.6° |
| C9 | C10 | C11 | H12 | 177.7° | 179.9° |
| C9 | C10 | C12 | H13 | 99.3° | 101.5° |
| C9 | C10 | C12 | H14 | 138.2° | 136.6° |
| C12 | C10 | C9 | C8 | 177.7° | 180.0° |
| C12 | C10 | C9 | C13 | 0.9° | 0.0° |
| C10 | C12 | N3 | H13 | 118.7° | 119.1° |
| C10 | C12 | N3 | H14 | 118.7° | 119.0° |
| C10 | C12 | N3 | C13 | 33.1° | 27.7° |
| C10 | C12 | N3 | H2 | 152.8° | 91.7° |
| C12 | C10 | C11 | H12 | 2.0° | 0.0° |
| C10 | C12 | H13 | H14 | 123.6° | 121.8° |
| C8 | C9 | C13 | N3 | 162.7° | 162.5° |
| C9 | C8 | C7 | H4 | 176.2° | 180.0° |
| C8 | C9 | C13 | H6 | 44.1° | 43.3° |
| C8 | C9 | C13 | H7 | 78.7° | 78.5° |
| C9 | C13 | N3 | C12 | 33.5° | 27.6° |
| C9 | C13 | N3 | H6 | 118.6° | 119.1° |
| C9 | C13 | N3 | H7 | 118.6° | 119.1° |
| C9 | C13 | N3 | H2 | 153.2° | 91.7° |
| C13 | C9 | C8 | H5 | 0.8° | 0.1° |
| C9 | C13 | H6 | H7 | 123.9° | 121.9° |
| C12 | N3 | C13 | H2 | 119.6° | 119.4° |
| C12 | N3 | C13 | H6 | 152.1° | 146.8° |
| C12 | N3 | C13 | H7 | 85.1° | 91.5° |
| N3 | C12 | H13 | H14 | 123.7° | 121.9° |
| N3 | C13 | H6 | H7 | 123.9° | 121.8° |
| C13 | N3 | C12 | H13 | 85.6° | 91.4° |
| C13 | N3 | C12 | H14 | 151.9° | 146.7° |
| H2 | N3 | C13 | H6 | 88.2° | 27.4° |
| H2 | N3 | C13 | H7 | 34.5° | 149.2° |
| H2 | N3 | C12 | H13 | 34.0° | 149.2° |
| H2 | N3 | C12 | H14 | 88.5° | 27.3° |
| H4 | C7 | C8 | H5 | 3.8° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
