1AZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.26Å | |
| C5 | N1 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | |
| N1 | C4 | sing | 1.46Å | 1.46Å | |
| N1 | C15 | sing | 1.34Å | 1.41Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.77Å | |
| C1 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.80Å | |
| C6 | N2 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.50Å | |
| N2 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.48Å | |
| N4 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N5 | sing | 1.39Å | 1.35Å | |
| N5 | C14 | sing | 1.46Å | 1.47Å | |
| N5 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | O3 | doub | 1.22Å | 1.25Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | N1 | 120.5° | 120.3° |
| O1 | C5 | C6 | 121.1° | 120.4° |
| N1 | C5 | C6 | 118.4° | 119.3° |
| C5 | N1 | C4 | 120.2° | 119.5° |
| C5 | N1 | C15 | 121.1° | 121.0° |
| C5 | C6 | N2 | 133.4° | 134.4° |
| C5 | C6 | C13 | 119.1° | 119.2° |
| C4 | N1 | C15 | 118.7° | 119.5° |
| N1 | C4 | C3 | 113.4° | 109.5° |
| N1 | C4 | H41C | 108.2° | 109.5° |
| N1 | C4 | H42C | 107.3° | 109.5° |
| N1 | C15 | N5 | 120.2° | 121.7° |
| N1 | C15 | O3 | 119.7° | 119.2° |
| C4 | C3 | C2 | 118.7° | 120.0° |
| C4 | C3 | C16 | 120.4° | 119.9° |
| C3 | C4 | H41C | 108.2° | 109.5° |
| C3 | C4 | H42C | 107.3° | 109.5° |
| C2 | C3 | C16 | 120.8° | 120.1° |
| C3 | C2 | C1 | 117.5° | 120.0° |
| C3 | C2 | H2 | 121.3° | 120.0° |
| C3 | C16 | C17 | 120.8° | 120.0° |
| C3 | C16 | H16 | 119.6° | 120.0° |
| C2 | C1 | CL1 | 119.4° | 120.0° |
| C2 | C1 | C18 | 122.6° | 119.9° |
| C1 | C2 | H2 | 121.3° | 120.0° |
| CL1 | C1 | C18 | 118.0° | 120.0° |
| C1 | C18 | C17 | 120.2° | 120.0° |
| C1 | C18 | CL2 | 118.5° | 120.0° |
| C16 | C17 | C18 | 118.1° | 120.0° |
| C17 | C16 | H16 | 119.6° | 120.0° |
| C16 | C17 | H17 | 120.9° | 120.0° |
| C17 | C18 | CL2 | 121.3° | 120.0° |
| C18 | C17 | H17 | 120.9° | 120.0° |
| N2 | C6 | C13 | 107.4° | 106.4° |
| C6 | N2 | C7 | 127.0° | 126.6° |
| C6 | N2 | C8 | 107.9° | 106.7° |
| C6 | C13 | N4 | 106.9° | 107.6° |
| C6 | C13 | N5 | 121.1° | 118.8° |
| C7 | N2 | C8 | 125.0° | 126.6° |
| N2 | C7 | H71C | 109.5° | 109.4° |
| N2 | C7 | H72C | 109.5° | 109.5° |
| N2 | C7 | H73C | 109.5° | 109.4° |
| N2 | C8 | N4 | 109.3° | 109.4° |
| N2 | C8 | N3 | 125.7° | 125.3° |
| N4 | C8 | N3 | 125.0° | 125.3° |
| C8 | N4 | C13 | 108.5° | 110.0° |
| C8 | N3 | C9 | 112.5° | 111.0° |
| C8 | N3 | C12 | 110.7° | 111.0° |
| N4 | C13 | N5 | 132.0° | 133.6° |
| C13 | N5 | C14 | 121.0° | 120.0° |
| C13 | N5 | C15 | 120.1° | 120.0° |
| C14 | N5 | C15 | 118.9° | 119.9° |
| N5 | C14 | H141 | 109.5° | 109.5° |
| N5 | C14 | H142 | 109.5° | 109.6° |
| N5 | C14 | H143 | 109.5° | 109.5° |
| N5 | C15 | O3 | 120.1° | 119.2° |
| C9 | N3 | C12 | 112.4° | 110.7° |
| N3 | C9 | C10 | 102.3° | 109.3° |
| N3 | C9 | H91C | 111.9° | 109.5° |
| N3 | C9 | H92C | 113.4° | 109.5° |
| N3 | C12 | C11 | 104.8° | 109.3° |
| N3 | C12 | H121 | 111.1° | 109.5° |
| N3 | C12 | H122 | 112.0° | 109.5° |
| C9 | C10 | O2 | 109.0° | 109.3° |
| C10 | C9 | H91C | 111.9° | 109.5° |
| C10 | C9 | H92C | 113.4° | 109.5° |
| C9 | C10 | H101 | 109.6° | 109.5° |
| C9 | C10 | H102 | 109.7° | 109.5° |
| C10 | O2 | C11 | 114.0° | 113.7° |
| O2 | C10 | H101 | 109.6° | 109.5° |
| O2 | C10 | H102 | 109.7° | 109.6° |
| O2 | C11 | C12 | 109.1° | 109.2° |
| O2 | C11 | H111 | 109.6° | 109.5° |
| O2 | C11 | H112 | 109.7° | 109.5° |
| C11 | C12 | H121 | 111.0° | 109.5° |
| C11 | C12 | H122 | 112.0° | 109.5° |
| C12 | C11 | H111 | 109.6° | 109.6° |
| C12 | C11 | H112 | 109.7° | 109.5° |
| H41C | C4 | H42C | 112.6° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H71C | C7 | H73C | 109.4° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H91C | C9 | H92C | 104.1° | 109.5° |
| H121 | C12 | H122 | 105.9° | 109.5° |
| H101 | C10 | H102 | 109.1° | 109.5° |
| H111 | C11 | H112 | 109.2° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | N1 | C6 | 179.7° | 179.7° |
| O1 | C5 | N1 | C4 | 2.0° | 0.1° |
| O1 | C5 | N1 | C15 | 179.7° | 180.0° |
| O1 | C5 | C6 | N2 | 0.6° | 0.0° |
| O1 | C5 | C6 | C13 | 179.9° | 180.0° |
| C5 | N1 | C4 | C15 | 177.8° | 179.9° |
| C5 | N1 | C4 | C3 | 93.6° | 90.1° |
| N1 | C5 | C6 | N2 | 179.1° | 179.7° |
| N1 | C5 | C6 | C13 | 0.4° | 0.3° |
| C5 | N1 | C15 | N5 | 0.4° | 0.1° |
| C5 | N1 | C15 | O3 | 179.0° | 180.0° |
| C5 | N1 | C4 | H41C | 146.4° | 149.9° |
| C5 | N1 | C4 | H42C | 24.7° | 30.0° |
| C6 | C5 | N1 | C4 | 178.3° | 179.8° |
| C6 | C5 | N1 | C15 | 0.6° | 0.3° |
| C5 | C6 | N2 | C13 | 179.6° | 180.0° |
| C5 | C6 | N2 | C7 | 0.4° | 0.0° |
| C5 | C6 | N2 | C8 | 180.0° | 180.0° |
| C5 | C6 | C13 | N4 | 179.6° | 180.0° |
| C5 | C6 | C13 | N5 | 0.0° | 0.0° |
| N1 | C4 | C3 | H41C | 120.0° | 120.1° |
| N1 | C4 | C3 | H42C | 118.3° | 120.0° |
| N1 | C4 | C3 | C2 | 101.7° | 90.0° |
| N1 | C4 | C3 | C16 | 79.7° | 90.3° |
| C4 | N1 | C15 | N5 | 178.2° | 179.9° |
| C4 | N1 | C15 | O3 | 1.2° | 0.0° |
| N1 | C4 | H41C | H42C | 118.4° | 120.0° |
| C15 | N1 | C4 | C3 | 88.6° | 90.0° |
| N1 | C15 | N5 | C13 | 0.1° | 0.4° |
| N1 | C15 | N5 | C14 | 180.0° | 180.0° |
| N1 | C15 | N5 | O3 | 179.4° | 179.9° |
| C15 | N1 | C4 | H41C | 31.4° | 30.0° |
| C15 | N1 | C4 | H42C | 153.1° | 150.0° |
| C4 | C3 | C2 | C16 | 178.6° | 179.7° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C4 | C3 | C16 | C17 | 179.2° | 180.0° |
| C3 | C4 | H41C | H42C | 118.4° | 120.0° |
| C4 | C3 | C2 | H2 | 1.0° | 0.1° |
| C4 | C3 | C16 | H16 | 0.7° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | CL1 | 179.6° | 180.0° |
| C3 | C2 | C1 | C18 | 0.1° | 0.1° |
| C2 | C3 | C16 | C17 | 0.7° | 0.3° |
| C2 | C3 | C4 | H41C | 138.3° | 30.0° |
| C2 | C3 | C4 | H42C | 16.6° | 150.0° |
| C2 | C3 | C16 | H16 | 179.3° | 179.7° |
| C16 | C3 | C2 | C1 | 0.4° | 0.3° |
| C3 | C16 | C17 | H16 | 180.0° | 179.9° |
| C3 | C16 | C17 | C18 | 0.4° | 0.1° |
| C16 | C3 | C4 | H41C | 40.3° | 149.7° |
| C16 | C3 | C4 | H42C | 162.0° | 29.7° |
| C16 | C3 | C2 | H2 | 179.6° | 179.8° |
| C3 | C16 | C17 | H17 | 179.7° | 180.0° |
| C2 | C1 | CL1 | C18 | 179.5° | 179.9° |
| C2 | C1 | C18 | C17 | 0.4° | 0.2° |
| C2 | C1 | C18 | CL2 | 179.8° | 180.0° |
| CL1 | C1 | C18 | C17 | 179.9° | 179.7° |
| CL1 | C1 | C18 | CL2 | 0.8° | 0.1° |
| CL1 | C1 | C2 | H2 | 0.4° | 0.1° |
| C1 | C18 | C17 | C16 | 0.2° | 0.1° |
| C1 | C18 | C17 | CL2 | 179.3° | 179.8° |
| C18 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C18 | C17 | H17 | 179.8° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | CL2 | 179.5° | 180.0° |
| C18 | C17 | C16 | H16 | 179.6° | 180.0° |
| CL2 | C18 | C17 | H17 | 0.5° | 0.1° |
| C6 | N2 | C7 | C8 | 179.6° | 180.0° |
| C6 | N2 | C8 | N4 | 0.7° | 0.0° |
| C6 | N2 | C8 | N3 | 179.5° | 180.0° |
| N2 | C6 | C13 | N4 | 0.0° | 0.0° |
| N2 | C6 | C13 | N5 | 179.6° | 180.0° |
| C6 | N2 | C7 | H71C | 143.9° | 84.6° |
| C6 | N2 | C7 | H72C | 23.9° | 155.4° |
| C6 | N2 | C7 | H73C | 96.1° | 35.4° |
| C13 | C6 | N2 | C7 | 179.9° | 180.0° |
| C13 | C6 | N2 | C8 | 0.4° | 0.0° |
| C6 | C13 | N4 | C8 | 0.4° | 0.0° |
| C6 | C13 | N4 | N5 | 179.6° | 180.0° |
| C6 | C13 | N5 | C14 | 179.8° | 180.0° |
| C6 | C13 | N5 | C15 | 0.1° | 0.4° |
| C7 | N2 | C8 | N4 | 179.7° | 180.0° |
| C7 | N2 | C8 | N3 | 0.9° | 0.0° |
| N2 | C7 | H71C | H72C | 120.0° | 120.0° |
| N2 | C7 | H71C | H73C | 120.0° | 120.0° |
| N2 | C7 | H72C | H73C | 120.0° | 120.0° |
| N2 | C8 | N4 | N3 | 178.8° | 180.0° |
| N2 | C8 | N4 | C13 | 0.7° | 0.0° |
| N2 | C8 | N3 | C9 | 72.4° | 124.3° |
| N2 | C8 | N3 | C12 | 160.9° | 112.1° |
| C8 | N2 | C7 | H71C | 36.5° | 95.4° |
| C8 | N2 | C7 | H72C | 156.5° | 24.6° |
| C8 | N2 | C7 | H73C | 83.5° | 144.6° |
| C8 | N4 | C13 | N5 | 180.0° | 180.0° |
| N4 | C8 | N3 | C9 | 109.0° | 55.6° |
| N4 | C8 | N3 | C12 | 17.7° | 68.0° |
| N3 | C8 | N4 | C13 | 179.5° | 180.0° |
| C8 | N3 | C9 | C12 | 125.7° | 123.8° |
| C8 | N3 | C9 | C10 | 165.4° | 177.6° |
| C8 | N3 | C12 | C11 | 166.2° | 177.6° |
| C8 | N3 | C9 | H91C | 45.4° | 57.7° |
| C8 | N3 | C9 | H92C | 72.1° | 62.4° |
| C8 | N3 | C12 | H121 | 73.8° | 62.4° |
| C8 | N3 | C12 | H122 | 44.4° | 57.7° |
| N4 | C13 | N5 | C14 | 0.7° | 0.0° |
| N4 | C13 | N5 | C15 | 179.4° | 179.6° |
| C13 | N5 | C14 | C15 | 179.9° | 179.6° |
| C13 | N5 | C15 | O3 | 179.3° | 179.7° |
| C13 | N5 | C14 | H141 | 151.0° | 90.0° |
| C13 | N5 | C14 | H142 | 89.0° | 150.0° |
| C13 | N5 | C14 | H143 | 30.9° | 30.0° |
| C14 | N5 | C15 | O3 | 0.6° | 0.1° |
| N5 | C14 | H141 | H142 | 120.0° | 120.1° |
| N5 | C14 | H141 | H143 | 120.0° | 120.0° |
| N5 | C14 | H142 | H143 | 120.0° | 120.0° |
| C15 | N5 | C14 | H141 | 28.9° | 90.4° |
| C15 | N5 | C14 | H142 | 91.1° | 29.7° |
| C15 | N5 | C14 | H143 | 149.0° | 149.7° |
| N3 | C9 | C10 | H91C | 120.0° | 120.0° |
| N3 | C9 | C10 | H92C | 122.6° | 120.0° |
| N3 | C9 | C10 | O2 | 61.3° | 56.9° |
| C9 | N3 | C12 | C11 | 67.1° | 58.6° |
| N3 | C9 | H91C | H92C | 122.9° | 120.1° |
| C9 | N3 | C12 | H121 | 52.9° | 61.4° |
| C9 | N3 | C12 | H122 | 171.1° | 178.5° |
| N3 | C9 | C10 | H101 | 58.7° | 63.1° |
| N3 | C9 | C10 | H102 | 178.5° | 176.8° |
| C12 | N3 | C9 | C10 | 68.9° | 58.6° |
| N3 | C12 | C11 | O2 | 56.3° | 56.9° |
| N3 | C12 | C11 | H121 | 120.0° | 120.0° |
| N3 | C12 | C11 | H122 | 121.7° | 119.9° |
| C12 | N3 | C9 | H91C | 171.1° | 178.5° |
| C12 | N3 | C9 | H92C | 53.7° | 61.4° |
| N3 | C12 | H121 | H122 | 121.9° | 120.1° |
| N3 | C12 | C11 | H111 | 63.7° | 63.0° |
| N3 | C12 | C11 | H112 | 176.5° | 176.8° |
| C9 | C10 | O2 | H101 | 120.0° | 119.9° |
| C9 | C10 | O2 | H102 | 120.2° | 120.0° |
| C9 | C10 | O2 | C11 | 60.4° | 58.6° |
| C10 | C9 | H91C | H92C | 122.9° | 120.0° |
| C9 | C10 | H101 | H102 | 120.2° | 120.1° |
| C10 | O2 | C11 | C12 | 57.1° | 58.7° |
| O2 | C10 | C9 | H91C | 178.7° | 176.8° |
| O2 | C10 | C9 | H92C | 61.3° | 63.2° |
| O2 | C10 | H101 | H102 | 120.2° | 120.2° |
| C10 | O2 | C11 | H111 | 62.9° | 61.3° |
| C10 | O2 | C11 | H112 | 177.3° | 178.6° |
| O2 | C11 | C12 | H111 | 120.0° | 119.9° |
| O2 | C11 | C12 | H112 | 120.2° | 119.9° |
| O2 | C11 | C12 | H121 | 63.7° | 63.1° |
| O2 | C11 | C12 | H122 | 178.0° | 176.8° |
| C11 | O2 | C10 | H101 | 59.6° | 61.2° |
| C11 | O2 | C10 | H102 | 179.4° | 178.6° |
| O2 | C11 | H111 | H112 | 120.2° | 120.1° |
| C11 | C12 | H121 | H122 | 121.9° | 120.0° |
| C12 | C11 | H111 | H112 | 120.2° | 120.2° |
| H16 | C16 | C17 | H17 | 0.4° | 0.1° |
| H71C | C7 | H72C | H73C | 120.0° | 120.1° |
| H141 | C14 | H142 | H143 | 120.0° | 119.9° |
| H91C | C9 | C10 | H101 | 61.3° | 56.9° |
| H91C | C9 | C10 | H102 | 58.5° | 63.2° |
| H92C | C9 | C10 | H101 | 178.7° | 176.9° |
| H92C | C9 | C10 | H102 | 58.9° | 56.8° |
| H121 | C12 | C11 | H111 | 176.3° | 177.0° |
| H121 | C12 | C11 | H112 | 56.4° | 56.8° |
| H122 | C12 | C11 | H111 | 58.0° | 56.9° |
| H122 | C12 | C11 | H112 | 61.8° | 63.3° |
