9AZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| N28 | C6 | sing | 1.39Å | 1.39Å | |
| C2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | N7 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.44Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.43Å | |
| C8 | C11 | sing | 1.48Å | 1.43Å | |
| C13 | N12 | sing | 1.47Å | 1.36Å | |
| C11 | N12 | sing | 1.37Å | 1.30Å | |
| C11 | C14 | doub | 1.38Å | 1.40Å | |
| N12 | C17 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | sing | 1.40Å | 1.42Å | |
| C17 | O18 | doub | 1.22Å | 1.37Å | |
| C17 | C16 | sing | 1.41Å | 1.40Å | |
| C15 | C16 | doub | 1.37Å | 1.42Å | |
| C15 | C20 | sing | 1.51Å | 1.55Å | |
| C16 | C19 | sing | 1.51Å | 1.54Å | |
| O23 | C21 | doub | 1.21Å | 1.24Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | O24 | sing | 1.43Å | 1.39Å | |
| C21 | O22 | sing | 1.34Å | 1.27Å | |
| O27 | C19 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| O22 | H10 | sing | 0.97Å | 0.95Å | |
| O24 | H11 | sing | 0.97Å | 0.95Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| O27 | H17 | sing | 0.97Å | 0.95Å | |
| N28 | H18 | sing | 0.97Å | 1.00Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 120.6° |
| C1 | C2 | C3 | 119.3° | 121.2° |
| C2 | C1 | H1 | 119.4° | 119.7° |
| C1 | C2 | H2 | 120.4° | 119.4° |
| C1 | C6 | N28 | 120.6° | 120.3° |
| C1 | C6 | C5 | 119.9° | 119.4° |
| C6 | C1 | H1 | 119.4° | 119.7° |
| N28 | C6 | C5 | 119.5° | 120.3° |
| C6 | N28 | H18 | 109.5° | 119.9° |
| C6 | N28 | H19 | 109.5° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.4° | 119.4° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C6 | C5 | C4 | 119.2° | 119.6° |
| C6 | C5 | C10 | 120.3° | 121.3° |
| C3 | C4 | C5 | 120.7° | 119.2° |
| C3 | C4 | N7 | 119.7° | 120.8° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C4 | C5 | C10 | 120.4° | 119.1° |
| C5 | C4 | N7 | 119.6° | 120.0° |
| C5 | C10 | C9 | 117.4° | 118.1° |
| C5 | C10 | H4 | 121.3° | 120.9° |
| C4 | N7 | C8 | 122.0° | 121.5° |
| C10 | C9 | C8 | 118.1° | 120.5° |
| C10 | C9 | C13 | 136.4° | 132.7° |
| C9 | C10 | H4 | 121.3° | 121.0° |
| N7 | C8 | C9 | 122.5° | 120.7° |
| N7 | C8 | C11 | 131.8° | 131.1° |
| C8 | C9 | C13 | 105.5° | 106.8° |
| C9 | C8 | C11 | 105.7° | 108.2° |
| C9 | C13 | N12 | 108.9° | 106.5° |
| C9 | C13 | H5 | 109.6° | 110.1° |
| C9 | C13 | H7 | 109.6° | 110.0° |
| C8 | C11 | N12 | 110.2° | 109.8° |
| C8 | C11 | C14 | 128.0° | 130.2° |
| C13 | N12 | C11 | 109.7° | 108.7° |
| C13 | N12 | C17 | 130.0° | 130.7° |
| N12 | C13 | H5 | 109.6° | 110.1° |
| N12 | C13 | H7 | 109.6° | 110.1° |
| N12 | C11 | C14 | 121.8° | 120.0° |
| C11 | N12 | C17 | 120.3° | 120.7° |
| C11 | C14 | C15 | 120.7° | 120.0° |
| C11 | C14 | H6 | 119.7° | 120.0° |
| N12 | C17 | O18 | 120.5° | 119.8° |
| N12 | C17 | C16 | 121.7° | 120.5° |
| C14 | C15 | C16 | 115.8° | 119.4° |
| C14 | C15 | C20 | 119.6° | 120.3° |
| C15 | C14 | H6 | 119.6° | 120.0° |
| O18 | C17 | C16 | 117.8° | 119.7° |
| C17 | C16 | C15 | 119.8° | 119.5° |
| C17 | C16 | C19 | 118.4° | 120.3° |
| C16 | C15 | C20 | 124.6° | 120.3° |
| C15 | C16 | C19 | 121.8° | 120.2° |
| C15 | C20 | C25 | 109.9° | 109.5° |
| C15 | C20 | C21 | 111.7° | 109.5° |
| C15 | C20 | O24 | 109.7° | 109.5° |
| C16 | C19 | O27 | 108.7° | 109.5° |
| C16 | C19 | H8 | 109.6° | 109.5° |
| C16 | C19 | H9 | 109.7° | 109.5° |
| O23 | C21 | C20 | 119.7° | 120.0° |
| O23 | C21 | O22 | 121.2° | 120.0° |
| C26 | C25 | C20 | 113.4° | 109.5° |
| C26 | C25 | H12 | 108.5° | 109.4° |
| C26 | C25 | H13 | 108.5° | 109.4° |
| C25 | C26 | H14 | 109.5° | 109.4° |
| C25 | C26 | H15 | 109.5° | 109.5° |
| C25 | C26 | H16 | 109.5° | 109.4° |
| C25 | C20 | C21 | 110.0° | 109.5° |
| C25 | C20 | O24 | 106.1° | 109.4° |
| C20 | C25 | H12 | 108.5° | 109.5° |
| C20 | C25 | H13 | 108.5° | 109.5° |
| C21 | C20 | O24 | 109.2° | 109.5° |
| C20 | C21 | O22 | 119.1° | 120.0° |
| C20 | O24 | H11 | 109.5° | 114.1° |
| C21 | O22 | H10 | 109.5° | 116.9° |
| O27 | C19 | H8 | 109.7° | 109.4° |
| O27 | C19 | H9 | 109.6° | 109.5° |
| C19 | O27 | H17 | 109.5° | 114.0° |
| H5 | C13 | H7 | 109.5° | 110.0° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H16 | 109.4° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H18 | N28 | H19 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | N28 | 179.6° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C1 | C6 | N28 | C5 | 179.4° | 179.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | C10 | 179.8° | 180.0° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C6 | N28 | H18 | 180.0° | 0.0° |
| C1 | C6 | N28 | H19 | 60.0° | 180.0° |
| N28 | C6 | C5 | C4 | 179.9° | 180.0° |
| N28 | C6 | C5 | C10 | 0.3° | 0.1° |
| N28 | C6 | C1 | H1 | 0.4° | 0.3° |
| C6 | N28 | H18 | H19 | 120.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | N7 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.4° | 179.8° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | C10 | 179.8° | 180.0° |
| C6 | C5 | C4 | N7 | 179.9° | 180.0° |
| C6 | C5 | C10 | C9 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.0° | 179.8° |
| C6 | C5 | C10 | H4 | 0.0° | 0.0° |
| C5 | C6 | N28 | H18 | 0.6° | 180.0° |
| C5 | C6 | N28 | H19 | 120.6° | 0.1° |
| C3 | C4 | C5 | N7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C10 | 179.3° | 180.0° |
| C3 | C4 | N7 | C8 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C4 | C5 | C10 | C9 | 0.2° | 0.1° |
| C5 | C4 | N7 | C8 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.1° | 180.0° |
| C4 | C5 | C10 | H4 | 179.8° | 180.0° |
| C10 | C5 | C4 | N7 | 0.2° | 0.0° |
| C5 | C10 | C9 | H4 | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 0.2° | 0.1° |
| C5 | C10 | C9 | C13 | 179.5° | 179.9° |
| C4 | N7 | C8 | C9 | 0.1° | 0.0° |
| C4 | N7 | C8 | C11 | 179.8° | 179.9° |
| N7 | C4 | C3 | H3 | 0.3° | 0.0° |
| C10 | C9 | C8 | N7 | 0.1° | 0.1° |
| C10 | C9 | C8 | C13 | 179.8° | 180.0° |
| C10 | C9 | C8 | C11 | 179.9° | 180.0° |
| C10 | C9 | C13 | N12 | 179.9° | 180.0° |
| C10 | C9 | C13 | H5 | 60.2° | 60.7° |
| C10 | C9 | C13 | H7 | 60.0° | 60.8° |
| N7 | C8 | C9 | C11 | 179.8° | 179.9° |
| N7 | C8 | C9 | C13 | 179.7° | 179.9° |
| N7 | C8 | C11 | N12 | 179.7° | 179.9° |
| N7 | C8 | C11 | C14 | 0.2° | 0.0° |
| C8 | C9 | C13 | N12 | 0.2° | 0.0° |
| C9 | C8 | C11 | N12 | 0.0° | 0.0° |
| C9 | C8 | C11 | C14 | 179.9° | 179.9° |
| C8 | C9 | C10 | H4 | 179.8° | 180.0° |
| C8 | C9 | C13 | H5 | 120.1° | 119.3° |
| C8 | C9 | C13 | H7 | 119.7° | 119.3° |
| C13 | C9 | C8 | C11 | 0.1° | 0.0° |
| C9 | C13 | N12 | H5 | 119.9° | 119.3° |
| C9 | C13 | N12 | H7 | 119.9° | 119.3° |
| C9 | C13 | N12 | C11 | 0.2° | 0.0° |
| C9 | C13 | N12 | C17 | 179.8° | 179.9° |
| C13 | C9 | C10 | H4 | 0.5° | 0.0° |
| C9 | C13 | H5 | H7 | 120.3° | 121.4° |
| C8 | C11 | N12 | C13 | 0.1° | 0.0° |
| C8 | C11 | N12 | C14 | 179.9° | 180.0° |
| C8 | C11 | N12 | C17 | 179.8° | 180.0° |
| C8 | C11 | C14 | C15 | 179.9° | 180.0° |
| C8 | C11 | C14 | H6 | 0.1° | 0.0° |
| C13 | N12 | C11 | C17 | 179.7° | 180.0° |
| C13 | N12 | C11 | C14 | 179.8° | 180.0° |
| C13 | N12 | C17 | O18 | 0.9° | 0.1° |
| C13 | N12 | C17 | C16 | 179.9° | 179.9° |
| N12 | C13 | H5 | H7 | 120.3° | 121.5° |
| N12 | C11 | C14 | C15 | 0.0° | 0.0° |
| C11 | N12 | C17 | O18 | 179.5° | 180.0° |
| C11 | N12 | C17 | C16 | 0.3° | 0.0° |
| C11 | N12 | C13 | H5 | 120.1° | 119.3° |
| N12 | C11 | C14 | H6 | 180.0° | 180.0° |
| C11 | N12 | C13 | H7 | 119.7° | 119.2° |
| C14 | C11 | N12 | C17 | 0.1° | 0.0° |
| C11 | C14 | C15 | H6 | 180.0° | 180.0° |
| C11 | C14 | C15 | C16 | 0.0° | 0.0° |
| C11 | C14 | C15 | C20 | 178.4° | 180.0° |
| N12 | C17 | O18 | C16 | 179.2° | 180.0° |
| N12 | C17 | C16 | C15 | 0.4° | 0.0° |
| N12 | C17 | C16 | C19 | 179.8° | 180.0° |
| C17 | N12 | C13 | H5 | 60.3° | 60.8° |
| C17 | N12 | C13 | H7 | 59.9° | 60.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | C20 | 178.4° | 180.0° |
| C14 | C15 | C16 | C19 | 179.9° | 180.0° |
| C14 | C15 | C20 | C25 | 12.3° | 128.1° |
| C14 | C15 | C20 | C21 | 110.2° | 111.9° |
| C14 | C15 | C20 | O24 | 128.6° | 8.1° |
| O18 | C17 | C16 | C15 | 179.6° | 180.0° |
| O18 | C17 | C16 | C19 | 0.6° | 0.0° |
| C17 | C16 | C15 | C19 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 178.1° | 180.0° |
| C17 | C16 | C19 | O27 | 36.5° | 155.4° |
| C17 | C16 | C19 | H8 | 83.4° | 84.6° |
| C17 | C16 | C19 | H9 | 156.3° | 35.4° |
| C16 | C15 | C20 | C25 | 166.0° | 51.9° |
| C16 | C15 | C20 | C21 | 71.5° | 68.1° |
| C16 | C15 | C20 | O24 | 49.7° | 171.9° |
| C15 | C16 | C19 | O27 | 143.7° | 24.6° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C15 | C16 | C19 | H8 | 96.5° | 95.3° |
| C15 | C16 | C19 | H9 | 23.8° | 144.6° |
| C20 | C15 | C16 | C19 | 1.7° | 0.0° |
| C15 | C20 | C21 | O23 | 49.3° | 166.5° |
| C15 | C20 | C25 | C26 | 78.9° | 154.7° |
| C15 | C20 | C25 | C21 | 123.5° | 120.0° |
| C15 | C20 | C25 | O24 | 118.5° | 120.0° |
| C15 | C20 | C21 | O24 | 121.5° | 120.0° |
| C15 | C20 | C21 | O22 | 131.4° | 13.6° |
| C20 | C15 | C14 | H6 | 1.6° | 0.0° |
| C15 | C20 | O24 | H11 | 180.0° | 67.9° |
| C15 | C20 | C25 | H12 | 160.5° | 85.3° |
| C15 | C20 | C25 | H13 | 41.7° | 34.7° |
| C16 | C19 | O27 | H8 | 119.8° | 120.0° |
| C16 | C19 | O27 | H9 | 119.9° | 120.0° |
| C16 | C19 | H8 | H9 | 120.4° | 120.0° |
| C16 | C19 | O27 | H17 | 35.3° | 172.0° |
| O23 | C21 | C20 | C25 | 73.2° | 46.5° |
| O23 | C21 | C20 | O22 | 179.4° | 179.9° |
| O23 | C21 | C20 | O24 | 170.8° | 73.5° |
| O23 | C21 | O22 | H10 | 0.0° | 0.1° |
| C26 | C25 | C20 | H12 | 120.6° | 120.0° |
| C26 | C25 | C20 | H13 | 120.6° | 120.0° |
| C26 | C25 | C20 | C21 | 157.6° | 34.7° |
| C26 | C25 | C20 | O24 | 39.6° | 85.3° |
| C26 | C25 | H12 | H13 | 118.2° | 120.0° |
| C25 | C26 | H14 | H15 | 120.0° | 120.0° |
| C25 | C26 | H14 | H16 | 120.0° | 119.9° |
| C25 | C26 | H15 | H16 | 120.0° | 120.0° |
| C25 | C20 | C21 | O24 | 116.1° | 120.0° |
| C25 | C20 | C21 | O22 | 106.2° | 133.6° |
| C25 | C20 | O24 | H11 | 61.3° | 52.1° |
| C20 | C25 | H12 | H13 | 118.2° | 120.1° |
| C20 | C25 | C26 | H14 | 180.0° | 180.0° |
| C20 | C25 | C26 | H15 | 60.0° | 60.0° |
| C20 | C25 | C26 | H16 | 60.0° | 60.0° |
| C20 | C21 | O22 | H10 | 179.4° | 180.0° |
| C21 | C20 | O24 | H11 | 57.3° | 172.0° |
| C21 | C20 | C25 | H12 | 37.1° | 154.7° |
| C21 | C20 | C25 | H13 | 81.8° | 85.3° |
| O24 | C20 | C21 | O22 | 9.9° | 106.5° |
| O24 | C20 | C25 | H12 | 81.0° | 34.7° |
| O24 | C20 | C25 | H13 | 160.2° | 154.7° |
| O27 | C19 | H8 | H9 | 120.4° | 120.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.3° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| H8 | C19 | O27 | H17 | 84.5° | 52.0° |
| H9 | C19 | O27 | H17 | 155.2° | 68.0° |
| H12 | C25 | C26 | H14 | 59.4° | 60.0° |
| H12 | C25 | C26 | H15 | 60.6° | 180.0° |
| H12 | C25 | C26 | H16 | 179.4° | 60.0° |
| H13 | C25 | C26 | H14 | 59.4° | 60.0° |
| H13 | C25 | C26 | H15 | 179.5° | 60.0° |
| H13 | C25 | C26 | H16 | 60.6° | 180.0° |
| H14 | C26 | H15 | H16 | 120.0° | 120.0° |
