A1B11
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.43Å | |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.51Å | |
| F | C10 | sing | 1.40Å | 1.32Å | |
| F1 | C10 | sing | 1.40Å | 1.30Å | |
| C10 | F2 | sing | 1.40Å | 1.31Å | |
| C6 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.48Å | |
| C12 | C6 | sing | 1.53Å | 1.53Å | |
| C13 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 115.6° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 110.9° | 109.5° |
| C | C1 | C13 | 107.4° | 109.8° |
| C | C1 | H | 108.6° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.7° |
| C2 | C1 | C13 | 113.0° | 109.3° |
| C1 | C2 | H4 | 108.9° | 109.2° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C2 | C1 | H | 108.3° | 109.5° |
| C2 | C3 | C4 | 109.5° | 109.3° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C3 | C4 | N1 | 110.9° | 108.8° |
| C3 | C4 | H7 | 109.1° | 109.6° |
| C3 | C4 | H8 | 109.1° | 109.7° |
| C4 | C3 | H6 | 109.5° | 109.5° |
| C4 | C3 | H5 | 109.5° | 109.5° |
| C4 | N1 | C5 | 123.5° | 120.7° |
| C4 | N1 | C13 | 110.3° | 118.7° |
| N1 | C4 | H7 | 109.1° | 109.7° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C5 | O1 | 123.8° | 120.0° |
| N1 | C5 | C6 | 119.7° | 120.0° |
| C5 | N1 | C13 | 126.1° | 120.6° |
| O1 | C5 | C6 | 116.4° | 120.0° |
| C5 | C6 | C7 | 117.2° | 115.5° |
| C5 | C6 | C11 | 114.4° | 117.5° |
| C5 | C6 | C12 | 115.1° | 117.5° |
| C6 | C7 | C8 | 128.6° | 126.1° |
| C6 | C7 | N3 | 125.1° | 126.2° |
| C7 | C6 | C11 | 120.3° | 117.5° |
| C7 | C6 | C12 | 118.7° | 117.5° |
| C7 | C8 | C9 | 105.3° | 107.9° |
| C8 | C7 | N3 | 106.2° | 107.7° |
| C7 | C8 | H9 | 127.4° | 126.0° |
| C8 | C9 | N2 | 112.7° | 108.2° |
| C9 | C8 | H9 | 127.3° | 126.0° |
| C8 | C9 | H10 | 123.7° | 125.9° |
| C9 | N2 | N3 | 104.1° | 108.2° |
| N2 | C9 | H10 | 123.6° | 125.9° |
| N2 | N3 | C7 | 111.7° | 108.0° |
| N2 | N3 | C10 | 121.4° | 126.0° |
| C7 | N3 | C10 | 126.9° | 126.1° |
| N3 | C10 | F | 111.8° | 109.5° |
| N3 | C10 | F1 | 110.9° | 109.4° |
| N3 | C10 | F2 | 110.6° | 109.4° |
| F | C10 | F1 | 107.6° | 109.5° |
| F | C10 | F2 | 108.0° | 109.5° |
| F1 | C10 | F2 | 107.8° | 109.5° |
| C6 | C11 | C12 | 61.0° | 60.0° |
| C11 | C6 | C12 | 57.9° | 60.1° |
| C6 | C11 | H12 | 119.8° | 117.5° |
| C6 | C11 | H11 | 119.8° | 117.5° |
| C11 | C12 | C6 | 61.1° | 59.9° |
| C11 | C12 | H14 | 119.8° | 117.5° |
| C11 | C12 | H13 | 119.8° | 117.5° |
| C12 | C11 | H12 | 119.9° | 117.5° |
| C12 | C11 | H11 | 119.8° | 117.5° |
| C6 | C12 | H14 | 119.8° | 117.5° |
| C6 | C12 | H13 | 119.8° | 117.5° |
| N1 | C13 | C1 | 111.0° | 108.8° |
| N1 | C13 | H16 | 109.1° | 109.6° |
| N1 | C13 | H15 | 109.1° | 109.6° |
| C1 | C13 | H16 | 109.1° | 109.6° |
| C1 | C13 | H15 | 109.1° | 109.7° |
| C13 | C1 | H | 108.4° | 109.3° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H16 | C13 | H15 | 109.5° | 109.6° |
| H14 | C12 | H13 | 109.5° | 115.6° |
| H12 | C11 | H11 | 109.5° | 115.6° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 174.0° | 180.0° |
| N | C | C1 | C2 | 110.4° | 60.0° |
| N | C | C1 | C13 | 125.6° | 179.9° |
| N | C | C1 | H | 8.6° | 60.0° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 64.0° | 120.0° |
| O | C | C1 | C13 | 60.0° | 0.1° |
| O | C | C1 | H | 177.0° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C13 | 120.7° | 120.2° |
| C | C1 | C2 | H | 119.1° | 120.1° |
| C | C1 | C2 | C3 | 167.4° | 178.7° |
| C | C1 | C13 | N1 | 172.6° | 174.6° |
| C | C1 | C13 | H | 117.2° | 120.2° |
| C | C1 | C13 | H16 | 67.2° | 65.6° |
| C | C1 | C13 | H15 | 52.4° | 54.7° |
| C | C1 | C2 | H4 | 72.3° | 61.4° |
| C | C1 | C2 | H3 | 47.1° | 58.5° |
| C1 | C | N | H1 | 174.3° | 0.0° |
| C1 | C | N | H2 | 5.7° | 179.9° |
| C1 | C2 | C3 | H4 | 120.3° | 119.8° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 51.0° | 61.1° |
| C2 | C1 | C13 | N1 | 49.9° | 54.6° |
| C2 | C1 | C13 | H | 120.1° | 119.8° |
| C2 | C1 | C13 | H16 | 170.1° | 174.3° |
| C2 | C1 | C13 | H15 | 70.3° | 65.3° |
| C1 | C2 | C3 | H6 | 69.0° | 178.9° |
| C1 | C2 | C3 | H5 | 171.0° | 58.9° |
| C1 | C2 | H4 | H3 | 119.0° | 119.9° |
| C2 | C3 | C4 | H6 | 120.0° | 119.9° |
| C2 | C3 | C4 | H5 | 120.0° | 120.0° |
| C2 | C3 | C4 | N1 | 60.8° | 54.7° |
| C3 | C2 | C1 | C13 | 46.7° | 61.1° |
| C2 | C3 | C4 | H7 | 179.0° | 65.2° |
| C2 | C3 | C4 | H8 | 59.5° | 174.5° |
| C2 | C3 | H6 | H5 | 120.0° | 120.1° |
| C3 | C2 | H4 | H3 | 119.0° | 120.0° |
| C3 | C2 | C1 | H | 73.5° | 58.6° |
| C3 | C4 | N1 | H7 | 120.2° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 118.2° | 126.4° |
| C3 | C4 | N1 | C13 | 65.2° | 53.9° |
| C3 | C4 | H7 | H8 | 119.3° | 120.4° |
| C4 | C3 | H6 | H5 | 120.0° | 120.1° |
| C4 | C3 | C2 | H4 | 171.3° | 58.6° |
| C4 | C3 | C2 | H3 | 69.3° | 178.7° |
| C4 | N1 | C5 | C13 | 176.1° | 179.7° |
| C4 | N1 | C5 | O1 | 170.4° | 176.5° |
| C4 | N1 | C5 | C6 | 4.8° | 3.5° |
| C4 | N1 | C13 | C1 | 58.5° | 53.9° |
| N1 | C4 | H7 | H8 | 119.4° | 120.3° |
| C4 | N1 | C13 | H16 | 178.7° | 173.7° |
| C4 | N1 | C13 | H15 | 61.8° | 66.0° |
| N1 | C4 | C3 | H6 | 59.3° | 174.6° |
| N1 | C4 | C3 | H5 | 179.2° | 65.3° |
| N1 | C5 | O1 | C6 | 175.3° | 180.0° |
| N1 | C5 | C6 | C7 | 53.4° | 78.3° |
| N1 | C5 | C6 | C11 | 157.7° | 67.4° |
| N1 | C5 | C6 | C12 | 93.3° | 136.1° |
| C5 | N1 | C13 | C1 | 125.0° | 126.4° |
| C5 | N1 | C4 | H7 | 2.0° | 113.8° |
| C5 | N1 | C4 | H8 | 121.6° | 6.5° |
| C5 | N1 | C13 | H16 | 4.8° | 6.6° |
| C5 | N1 | C13 | H15 | 114.8° | 113.6° |
| O1 | C5 | C6 | C7 | 131.1° | 101.7° |
| O1 | C5 | C6 | C11 | 17.8° | 112.6° |
| O1 | C5 | C6 | C12 | 82.2° | 43.9° |
| O1 | C5 | N1 | C13 | 5.7° | 3.2° |
| C5 | C6 | C7 | C11 | 146.9° | 145.7° |
| C5 | C6 | C7 | C12 | 145.5° | 145.6° |
| C5 | C6 | C7 | C8 | 114.5° | 75.1° |
| C5 | C6 | C7 | N3 | 67.7° | 104.9° |
| C5 | C6 | C11 | C12 | 105.4° | 107.5° |
| C6 | C5 | N1 | C13 | 179.1° | 176.8° |
| C5 | C6 | C12 | H14 | 5.6° | 145.0° |
| C5 | C6 | C12 | H13 | 146.1° | 0.0° |
| C5 | C6 | C11 | H12 | 4.4° | 0.0° |
| C5 | C6 | C11 | H11 | 144.9° | 145.1° |
| C6 | C7 | C8 | N3 | 178.1° | 180.0° |
| C6 | C7 | C8 | C9 | 178.1° | 180.0° |
| C6 | C7 | N3 | N2 | 178.3° | 179.8° |
| C6 | C7 | N3 | C10 | 2.4° | 0.0° |
| C7 | C6 | C11 | C12 | 106.8° | 107.5° |
| C6 | C7 | C8 | H9 | 1.9° | 0.0° |
| C7 | C6 | C12 | H14 | 140.6° | 0.1° |
| C7 | C6 | C12 | H13 | 0.1° | 144.9° |
| C7 | C6 | C11 | H12 | 143.4° | 145.0° |
| C7 | C6 | C11 | H11 | 2.9° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 0.1° | 0.3° |
| C8 | C7 | N3 | N2 | 0.0° | 0.2° |
| C8 | C7 | N3 | C10 | 175.8° | 180.0° |
| C8 | C7 | C6 | C11 | 98.6° | 70.6° |
| C8 | C7 | C6 | C12 | 31.0° | 139.3° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C8 | C9 | N2 | H10 | 180.0° | 179.8° |
| C8 | C9 | N2 | N3 | 0.2° | 0.4° |
| C9 | C8 | C7 | N3 | 0.0° | 0.0° |
| C9 | N2 | N3 | C7 | 0.1° | 0.4° |
| C9 | N2 | N3 | C10 | 176.0° | 179.8° |
| N2 | C9 | C8 | H9 | 179.8° | 179.7° |
| N2 | N3 | C7 | C10 | 175.8° | 179.7° |
| N2 | N3 | C10 | F | 107.9° | 25.0° |
| N2 | N3 | C10 | F1 | 12.1° | 145.0° |
| N2 | N3 | C10 | F2 | 131.7° | 95.0° |
| N3 | N2 | C9 | H10 | 179.9° | 179.8° |
| C7 | N3 | C10 | F | 76.6° | 155.3° |
| C7 | N3 | C10 | F1 | 163.3° | 35.3° |
| C7 | N3 | C10 | F2 | 43.7° | 84.7° |
| N3 | C7 | C6 | C11 | 79.3° | 109.4° |
| N3 | C7 | C6 | C12 | 146.8° | 40.7° |
| N3 | C7 | C8 | H9 | 179.9° | 180.0° |
| N3 | C10 | F | F1 | 122.0° | 120.0° |
| N3 | C10 | F | F2 | 121.8° | 120.0° |
| N3 | C10 | F1 | F2 | 121.2° | 119.9° |
| F | C10 | F1 | F2 | 116.2° | 120.0° |
| C6 | C11 | C12 | H12 | 109.8° | 107.5° |
| C6 | C11 | C12 | H11 | 109.7° | 107.5° |
| C11 | C6 | C12 | H14 | 109.8° | 107.5° |
| C11 | C6 | C12 | H13 | 109.8° | 107.5° |
| C6 | C11 | H12 | H11 | 144.2° | 145.7° |
| C11 | C12 | H14 | H13 | 144.1° | 145.8° |
| C12 | C11 | H12 | H11 | 144.2° | 145.6° |
| C6 | C12 | H14 | H13 | 144.1° | 145.7° |
| N1 | C13 | C1 | H16 | 120.2° | 119.8° |
| N1 | C13 | C1 | H15 | 120.2° | 119.9° |
| C13 | N1 | C4 | H7 | 174.6° | 65.9° |
| C13 | N1 | C4 | H8 | 55.1° | 173.8° |
| N1 | C13 | H16 | H15 | 119.3° | 120.2° |
| N1 | C13 | C1 | H | 70.2° | 65.2° |
| C1 | C13 | H16 | H15 | 119.3° | 120.5° |
| C13 | C1 | C2 | H4 | 167.0° | 58.9° |
| C13 | C1 | C2 | H3 | 73.6° | 178.7° |
| H7 | C4 | C3 | H6 | 60.9° | 54.8° |
| H7 | C4 | C3 | H5 | 59.0° | 174.8° |
| H8 | C4 | C3 | H6 | 179.5° | 65.6° |
| H8 | C4 | C3 | H5 | 60.5° | 54.5° |
| H9 | C8 | C9 | H10 | 0.1° | 0.0° |
| H16 | C13 | C1 | H | 50.0° | 54.5° |
| H15 | C13 | C1 | H | 169.5° | 174.9° |
| H14 | C12 | C11 | H12 | 0.0° | 145.1° |
| H14 | C12 | C11 | H11 | 140.5° | 0.1° |
| H13 | C12 | C11 | H12 | 140.5° | 0.1° |
| H13 | C12 | C11 | H11 | 0.0° | 145.1° |
| H6 | C3 | C2 | H4 | 51.3° | 61.3° |
| H6 | C3 | C2 | H3 | 170.7° | 58.7° |
| H5 | C3 | C2 | H4 | 68.7° | 178.6° |
| H5 | C3 | C2 | H3 | 50.7° | 61.3° |
| H4 | C2 | C1 | H | 46.8° | 178.6° |
| H3 | C2 | C1 | H | 166.2° | 61.6° |
