A1ILT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | doub | 1.21Å | 1.26Å | |
| O19 | C18 | sing | 1.34Å | 1.26Å | |
| C18 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | N17 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| O12 | C1 | doub | 1.22Å | 1.21Å | |
| N14 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.40Å | 1.50Å | |
| C2 | C6 | sing | 1.50Å | 1.41Å | |
| C2 | S3 | doub | 1.55Å | 1.76Å | |
| C6 | C5 | sing | 1.50Å | 1.42Å | |
| S3 | C4 | sing | 1.76Å | 1.68Å | |
| C5 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.46Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| F13 | C10 | sing | 1.35Å | 1.28Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | BR11 | sing | 1.89Å | 1.89Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N17 | HN11 | sing | 1.01Å | 1.00Å | |
| N17 | HN12 | sing | 1.01Å | 1.00Å | |
| O19 | H2 | sing | 0.97Å | 0.95Å | |
| S3 | H3 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | O19 | 124.2° | 120.0° |
| O20 | C18 | C16 | 117.1° | 120.0° |
| O19 | C18 | C16 | 118.7° | 120.0° |
| C18 | O19 | H2 | 109.5° | 117.0° |
| C18 | C16 | N17 | 108.3° | 109.5° |
| C18 | C16 | C15 | 114.0° | 109.5° |
| C18 | C16 | H16 | 107.8° | 109.5° |
| N17 | C16 | C15 | 110.0° | 109.5° |
| N17 | C16 | H16 | 108.4° | 109.5° |
| C16 | N17 | HN11 | 109.5° | 111.0° |
| C16 | N17 | HN12 | 109.5° | 111.0° |
| C16 | C15 | N14 | 112.4° | 109.5° |
| C15 | C16 | H16 | 108.2° | 109.4° |
| C16 | C15 | H151 | 108.7° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.4° |
| C15 | N14 | C1 | 126.1° | 120.0° |
| C15 | N14 | HN14 | 117.0° | 120.0° |
| N14 | C15 | H151 | 108.7° | 109.5° |
| N14 | C15 | H15 | 108.7° | 109.5° |
| O12 | C1 | N14 | 122.1° | 120.0° |
| O12 | C1 | C2 | 121.0° | 120.0° |
| N14 | C1 | C2 | 115.9° | 120.0° |
| C1 | N14 | HN14 | 117.0° | 120.0° |
| C1 | C2 | C6 | 128.9° | 126.0° |
| C1 | C2 | S3 | 117.1° | 126.0° |
| C6 | C2 | S3 | 113.8° | 108.1° |
| C2 | C6 | C5 | 108.9° | 112.1° |
| C2 | C6 | H6 | 109.6° | 108.9° |
| C2 | C6 | H1 | 109.6° | 109.0° |
| C2 | S3 | C4 | 92.0° | 101.0° |
| C2 | S3 | H3 | 113.6° | 103.0° |
| C6 | C5 | C4 | 113.9° | 111.1° |
| C6 | C5 | C10 | 130.4° | 129.9° |
| C5 | C6 | H6 | 109.6° | 109.0° |
| C5 | C6 | H1 | 109.6° | 109.0° |
| S3 | C4 | C5 | 111.4° | 107.7° |
| S3 | C4 | C7 | 128.2° | 131.6° |
| C4 | S3 | H3 | 113.7° | 103.0° |
| C4 | C5 | C10 | 115.7° | 119.0° |
| C5 | C4 | C7 | 120.3° | 120.7° |
| C5 | C10 | F13 | 115.8° | 119.8° |
| C5 | C10 | C9 | 122.8° | 120.3° |
| C4 | C7 | BR11 | 116.9° | 120.0° |
| C4 | C7 | C8 | 119.8° | 120.1° |
| F13 | C10 | C9 | 121.3° | 119.8° |
| C10 | C9 | C8 | 120.7° | 120.2° |
| C10 | C9 | H9 | 119.7° | 119.9° |
| BR11 | C7 | C8 | 123.3° | 120.0° |
| C7 | C8 | C9 | 120.6° | 119.7° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C9 | C8 | H8 | 119.7° | 120.2° |
| C8 | C9 | H9 | 119.6° | 119.9° |
| H6 | C6 | H1 | 109.5° | 108.8° |
| H151 | C15 | H15 | 109.5° | 109.5° |
| HN11 | N17 | HN12 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | O19 | C16 | 177.1° | 180.0° |
| O20 | C18 | C16 | N17 | 174.0° | 20.0° |
| O20 | C18 | C16 | C15 | 51.2° | 100.0° |
| O20 | C18 | C16 | H16 | 68.9° | 140.0° |
| O20 | C18 | O19 | H2 | 0.0° | 0.0° |
| O19 | C18 | C16 | N17 | 8.7° | 160.0° |
| O19 | C18 | C16 | C15 | 131.5° | 80.0° |
| O19 | C18 | C16 | H16 | 108.4° | 39.9° |
| C18 | C16 | N17 | C15 | 125.2° | 120.0° |
| C18 | C16 | N17 | H16 | 116.7° | 120.0° |
| C18 | C16 | C15 | H16 | 119.9° | 120.0° |
| C18 | C16 | C15 | N14 | 72.7° | 175.0° |
| C18 | C16 | C15 | H151 | 166.9° | 55.0° |
| C18 | C16 | C15 | H15 | 47.7° | 65.0° |
| C18 | C16 | N17 | HN11 | 180.0° | 60.0° |
| C18 | C16 | N17 | HN12 | 60.0° | 64.0° |
| C16 | C18 | O19 | H2 | 177.0° | 180.0° |
| N17 | C16 | C15 | H16 | 118.2° | 120.0° |
| N17 | C16 | C15 | N14 | 49.2° | 55.0° |
| N17 | C16 | C15 | H151 | 71.2° | 65.0° |
| N17 | C16 | C15 | H15 | 169.6° | 175.0° |
| C16 | N17 | HN11 | HN12 | 120.0° | 124.0° |
| C16 | C15 | N14 | H151 | 120.4° | 120.0° |
| C16 | C15 | N14 | H15 | 120.4° | 120.0° |
| C16 | C15 | N14 | C1 | 105.9° | 180.0° |
| C16 | C15 | N14 | HN14 | 74.1° | 0.0° |
| C16 | C15 | H151 | H15 | 118.7° | 120.0° |
| C15 | C16 | N17 | HN11 | 54.8° | 60.0° |
| C15 | C16 | N17 | HN12 | 65.2° | 176.0° |
| C15 | N14 | C1 | O12 | 1.1° | 0.3° |
| C15 | N14 | C1 | HN14 | 180.0° | 180.0° |
| C15 | N14 | C1 | C2 | 167.5° | 180.0° |
| N14 | C15 | C16 | H16 | 167.4° | 65.0° |
| N14 | C15 | H151 | H15 | 118.6° | 120.0° |
| O12 | C1 | N14 | C2 | 168.6° | 179.7° |
| O12 | C1 | C2 | C6 | 179.2° | 0.1° |
| O12 | C1 | C2 | S3 | 6.8° | 179.7° |
| O12 | C1 | N14 | HN14 | 178.9° | 179.7° |
| N14 | C1 | C2 | C6 | 12.1° | 179.8° |
| N14 | C1 | C2 | S3 | 161.9° | 0.6° |
| C1 | N14 | C15 | H151 | 133.6° | 60.0° |
| C1 | N14 | C15 | H15 | 14.5° | 60.0° |
| C1 | C2 | C6 | S3 | 174.1° | 179.7° |
| C1 | C2 | C6 | C5 | 175.6° | 180.0° |
| C1 | C2 | S3 | C4 | 176.6° | 180.0° |
| C1 | C2 | C6 | H6 | 64.4° | 59.3° |
| C1 | C2 | C6 | H1 | 55.7° | 59.2° |
| C2 | C1 | N14 | HN14 | 12.5° | 0.0° |
| C1 | C2 | S3 | H3 | 59.6° | 73.7° |
| C2 | C6 | C5 | H6 | 119.9° | 120.7° |
| C2 | C6 | C5 | H1 | 119.9° | 120.8° |
| C6 | C2 | S3 | C4 | 1.7° | 0.3° |
| C2 | C6 | C5 | C4 | 0.5° | 0.2° |
| C2 | C6 | C5 | C10 | 179.3° | 179.9° |
| C2 | C6 | H6 | H1 | 120.2° | 118.6° |
| C6 | C2 | S3 | H3 | 115.2° | 106.0° |
| S3 | C2 | C6 | C5 | 1.5° | 0.3° |
| C2 | S3 | C4 | H3 | 116.9° | 106.3° |
| C2 | S3 | C4 | C5 | 1.4° | 0.2° |
| C2 | S3 | C4 | C7 | 178.8° | 179.9° |
| S3 | C2 | C6 | H6 | 121.4° | 121.0° |
| S3 | C2 | C6 | H1 | 118.4° | 120.5° |
| C6 | C5 | C4 | S3 | 0.8° | 0.0° |
| C6 | C5 | C4 | C10 | 179.0° | 179.9° |
| C6 | C5 | C4 | C7 | 178.5° | 180.0° |
| C6 | C5 | C10 | F13 | 2.1° | 0.1° |
| C6 | C5 | C10 | C9 | 179.5° | 180.0° |
| C5 | C6 | H6 | H1 | 120.3° | 118.8° |
| S3 | C4 | C5 | C7 | 177.7° | 180.0° |
| S3 | C4 | C5 | C10 | 178.2° | 179.9° |
| S3 | C4 | C7 | BR11 | 0.8° | 0.1° |
| S3 | C4 | C7 | C8 | 178.6° | 180.0° |
| C4 | C5 | C10 | F13 | 179.1° | 180.0° |
| C4 | C5 | C10 | C9 | 1.7° | 0.1° |
| C5 | C4 | C7 | BR11 | 178.1° | 180.0° |
| C5 | C4 | C7 | C8 | 1.3° | 0.0° |
| C4 | C5 | C6 | H6 | 120.4° | 120.8° |
| C4 | C5 | C6 | H1 | 119.4° | 120.6° |
| C5 | C4 | S3 | H3 | 115.5° | 106.1° |
| C10 | C5 | C4 | C7 | 0.5° | 0.0° |
| C5 | C10 | F13 | C9 | 177.4° | 179.9° |
| C5 | C10 | C9 | C8 | 3.1° | 0.1° |
| C10 | C5 | C6 | H6 | 60.8° | 59.2° |
| C10 | C5 | C6 | H1 | 59.4° | 59.4° |
| C5 | C10 | C9 | H9 | 176.9° | 179.9° |
| C4 | C7 | BR11 | C8 | 179.4° | 180.0° |
| C4 | C7 | C8 | C9 | 0.0° | 0.0° |
| C4 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C4 | S3 | H3 | 61.9° | 73.9° |
| F13 | C10 | C9 | C8 | 179.6° | 180.0° |
| F13 | C10 | C9 | H9 | 0.3° | 0.0° |
| C10 | C9 | C8 | C7 | 2.2° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 177.8° | 180.0° |
| BR11 | C7 | C8 | C9 | 179.4° | 180.0° |
| BR11 | C7 | C8 | H8 | 0.6° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 177.8° | 179.9° |
| H8 | C8 | C9 | H9 | 2.2° | 0.0° |
| HN14 | N14 | C15 | H151 | 46.4° | 120.0° |
| HN14 | N14 | C15 | H15 | 165.5° | 120.0° |
| H16 | C16 | C15 | H151 | 47.0° | 174.9° |
| H16 | C16 | C15 | H15 | 72.1° | 55.0° |
| H16 | C16 | N17 | HN11 | 63.3° | 180.0° |
| H16 | C16 | N17 | HN12 | 176.7° | 56.1° |
