A1JGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.36Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.50Å | 1.52Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.35Å | |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.75Å | |
| C8 | S | sing | 1.82Å | 1.81Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | C9 | sing | 1.52Å | 1.53Å | |
| N1 | C | sing | 1.35Å | 1.40Å | |
| N2 | N1 | sing | 1.40Å | 1.40Å | |
| N2 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C16 | doub | 1.30Å | 1.31Å | Aromatic |
| C16 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 121.7° | 120.0° |
| O | C | N1 | 123.3° | 120.0° |
| C | N | C1 | 121.5° | 120.0° |
| N | C | N1 | 115.0° | 120.0° |
| C | N | H1 | 119.2° | 120.0° |
| N | C1 | C2 | 110.6° | 108.6° |
| N | C1 | C9 | 118.4° | 108.7° |
| N | C1 | H | 105.9° | 108.5° |
| C1 | N | H1 | 119.2° | 120.0° |
| C1 | C2 | C3 | 124.6° | 116.5° |
| C1 | C2 | C7 | 116.8° | 124.7° |
| C2 | C1 | C9 | 110.3° | 113.5° |
| C2 | C1 | H | 105.3° | 108.7° |
| C2 | C3 | C4 | 118.8° | 121.1° |
| C3 | C2 | C7 | 118.6° | 118.8° |
| C2 | C3 | H2 | 120.6° | 119.5° |
| C3 | C4 | C5 | 123.5° | 119.9° |
| C3 | C4 | F | 118.4° | 120.0° |
| C4 | C3 | H2 | 120.6° | 119.5° |
| C4 | C5 | C6 | 118.3° | 119.5° |
| C5 | C4 | F | 118.2° | 120.0° |
| C4 | C5 | H3 | 120.9° | 120.3° |
| C5 | C6 | C7 | 120.2° | 120.7° |
| C6 | C5 | H3 | 120.9° | 120.3° |
| C5 | C6 | H4 | 119.9° | 119.7° |
| C2 | C7 | C6 | 120.6° | 120.0° |
| C2 | C7 | S | 123.6° | 122.3° |
| C6 | C7 | S | 115.8° | 117.8° |
| C7 | C6 | H4 | 119.9° | 119.6° |
| C7 | S | C8 | 95.2° | 102.7° |
| S | C8 | C9 | 119.8° | 107.3° |
| S | C8 | H5 | 106.8° | 109.9° |
| S | C8 | H6 | 106.9° | 109.9° |
| C8 | C9 | C1 | 113.8° | 109.2° |
| C9 | C8 | H5 | 106.8° | 109.9° |
| C9 | C8 | H6 | 106.8° | 110.1° |
| C8 | C9 | H7 | 108.4° | 109.6° |
| C8 | C9 | H8 | 108.4° | 109.5° |
| C1 | C9 | H7 | 108.4° | 109.5° |
| C1 | C9 | H8 | 108.4° | 109.5° |
| C9 | C1 | H | 105.2° | 108.7° |
| C | N1 | N2 | 121.6° | 120.0° |
| C | N1 | H9 | 119.2° | 119.9° |
| N1 | N2 | C10 | 122.9° | 126.4° |
| N1 | N2 | C16 | 129.6° | 126.3° |
| N2 | N1 | H9 | 119.2° | 120.0° |
| N2 | C10 | C11 | 133.2° | 134.1° |
| N2 | C10 | C15 | 104.4° | 106.0° |
| C10 | N2 | C16 | 107.1° | 107.3° |
| C10 | C11 | C12 | 117.6° | 119.7° |
| C11 | C10 | C15 | 122.4° | 119.9° |
| C10 | C11 | H10 | 121.2° | 120.2° |
| C11 | C12 | C13 | 120.7° | 120.5° |
| C11 | C12 | H11 | 119.6° | 119.8° |
| C12 | C11 | H10 | 121.2° | 120.1° |
| C12 | C13 | C14 | 121.1° | 120.7° |
| C12 | C13 | H12 | 119.5° | 119.7° |
| C13 | C12 | H11 | 119.6° | 119.8° |
| C13 | C14 | C15 | 118.8° | 119.9° |
| C14 | C13 | H12 | 119.5° | 119.6° |
| C13 | C14 | H13 | 120.6° | 120.1° |
| C10 | C15 | C14 | 119.3° | 119.5° |
| C10 | C15 | N3 | 110.5° | 106.9° |
| C14 | C15 | N3 | 130.0° | 133.6° |
| C15 | C14 | H13 | 120.6° | 120.1° |
| C15 | N3 | C16 | 104.5° | 109.6° |
| N3 | C16 | N2 | 113.4° | 110.1° |
| N3 | C16 | H14 | 123.3° | 125.0° |
| N2 | C16 | H14 | 123.3° | 124.9° |
| H5 | C8 | H6 | 109.4° | 109.9° |
| H7 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | N1 | 178.7° | 179.9° |
| O | C | N | C1 | 13.6° | 0.1° |
| O | C | N1 | N2 | 5.5° | 0.2° |
| O | C | N1 | H9 | 174.5° | 180.0° |
| O | C | N | H1 | 166.4° | 180.0° |
| C | N | C1 | H1 | 180.0° | 180.0° |
| C | N | C1 | C2 | 95.6° | 85.0° |
| C | N | C1 | C9 | 135.7° | 151.0° |
| N | C | N1 | N2 | 175.8° | 179.7° |
| N | C | N1 | H9 | 4.2° | 0.0° |
| C | N | C1 | H | 18.0° | 33.0° |
| N | C1 | C2 | C9 | 132.9° | 121.0° |
| N | C1 | C2 | H | 114.1° | 117.9° |
| N | C1 | C2 | C3 | 8.4° | 35.9° |
| N | C1 | C2 | C7 | 171.0° | 144.5° |
| N | C1 | C9 | C8 | 179.3° | 178.5° |
| N | C1 | C9 | H | 118.1° | 118.0° |
| C1 | N | C | N1 | 167.7° | 180.0° |
| N | C1 | C9 | H7 | 60.0° | 61.6° |
| N | C1 | C9 | H8 | 58.7° | 58.5° |
| C1 | C2 | C3 | C7 | 179.3° | 179.6° |
| C1 | C2 | C3 | C4 | 177.6° | 178.3° |
| C1 | C2 | C7 | C6 | 179.3° | 178.2° |
| C1 | C2 | C7 | S | 3.4° | 2.5° |
| C2 | C1 | C9 | C8 | 51.9° | 60.5° |
| C2 | C1 | C9 | H | 113.1° | 121.0° |
| C1 | C2 | C3 | H2 | 2.3° | 1.3° |
| C2 | C1 | C9 | H7 | 68.8° | 59.5° |
| C2 | C1 | C9 | H8 | 172.5° | 179.5° |
| C2 | C1 | N | H1 | 84.3° | 95.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 2.1° | 0.6° |
| C2 | C3 | C4 | F | 177.8° | 179.7° |
| C3 | C2 | C7 | C6 | 0.1° | 1.4° |
| C3 | C2 | C7 | S | 177.3° | 177.9° |
| C3 | C2 | C1 | C9 | 124.5° | 157.0° |
| C3 | C2 | C1 | H | 122.4° | 82.0° |
| C3 | C4 | C5 | F | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C4 | C3 | C2 | C7 | 1.7° | 1.4° |
| C3 | C4 | C5 | H3 | 179.2° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.9° | 0.1° |
| C4 | C5 | C6 | H4 | 179.1° | 179.9° |
| C5 | C4 | C3 | H2 | 177.9° | 179.8° |
| C6 | C5 | C4 | F | 179.2° | 179.6° |
| C5 | C6 | C7 | C2 | 1.3° | 0.7° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | S | 178.8° | 178.6° |
| F | C4 | C5 | H3 | 0.8° | 0.3° |
| F | C4 | C3 | H2 | 2.1° | 0.0° |
| C2 | C7 | C6 | S | 177.5° | 179.3° |
| C2 | C7 | S | C8 | 40.4° | 13.9° |
| C7 | C2 | C1 | C9 | 56.1° | 23.4° |
| C2 | C7 | C6 | H4 | 178.7° | 179.3° |
| C7 | C2 | C3 | H2 | 178.4° | 179.0° |
| C7 | C2 | C1 | H | 56.9° | 97.6° |
| C6 | C7 | S | C8 | 137.1° | 166.8° |
| C7 | C6 | C5 | H3 | 179.1° | 180.0° |
| C7 | S | C8 | C9 | 40.8° | 46.6° |
| S | C7 | C6 | H4 | 1.2° | 1.4° |
| C7 | S | C8 | H5 | 80.6° | 165.9° |
| C7 | S | C8 | H6 | 162.3° | 73.1° |
| S | C8 | C9 | H5 | 121.5° | 119.4° |
| S | C8 | C9 | H6 | 121.5° | 119.5° |
| S | C8 | C9 | C1 | 0.2° | 72.5° |
| S | C8 | H5 | H6 | 115.3° | 121.0° |
| S | C8 | C9 | H7 | 120.8° | 47.4° |
| S | C8 | C9 | H8 | 120.4° | 167.6° |
| C8 | C9 | C1 | H7 | 120.6° | 120.0° |
| C8 | C9 | C1 | H8 | 120.6° | 119.9° |
| C9 | C8 | H5 | H6 | 115.3° | 121.2° |
| C8 | C9 | H7 | H8 | 118.0° | 120.2° |
| C8 | C9 | C1 | H | 61.3° | 60.5° |
| C1 | C9 | C8 | H5 | 121.3° | 168.1° |
| C1 | C9 | C8 | H6 | 121.7° | 47.0° |
| C1 | C9 | H7 | H8 | 118.0° | 120.1° |
| C9 | C1 | N | H1 | 44.3° | 28.9° |
| C | N1 | N2 | H9 | 180.0° | 179.7° |
| C | N1 | N2 | C10 | 78.8° | 180.0° |
| C | N1 | N2 | C16 | 93.4° | 0.0° |
| N1 | C | N | H1 | 12.4° | 0.0° |
| N1 | N2 | C10 | C16 | 173.7° | 180.0° |
| N1 | N2 | C10 | C11 | 4.6° | 0.0° |
| N1 | N2 | C10 | C15 | 175.8° | 180.0° |
| N1 | N2 | C16 | N3 | 173.6° | 180.0° |
| N1 | N2 | C16 | H14 | 6.4° | 0.0° |
| N2 | C10 | C11 | C15 | 179.5° | 180.0° |
| N2 | C10 | C11 | C12 | 179.8° | 180.0° |
| N2 | C10 | C15 | C14 | 178.6° | 179.9° |
| N2 | C10 | C15 | N3 | 3.1° | 0.0° |
| C10 | N2 | C16 | N3 | 0.5° | 0.0° |
| C10 | N2 | N1 | H9 | 101.2° | 0.3° |
| C10 | N2 | C16 | H14 | 179.5° | 180.0° |
| N2 | C10 | C11 | H10 | 0.2° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C10 | C15 | C14 | 1.8° | 0.1° |
| C11 | C10 | C15 | N3 | 177.3° | 180.0° |
| C11 | C10 | N2 | C16 | 178.3° | 180.0° |
| C10 | C11 | C12 | H11 | 178.8° | 179.9° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 178.9° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H13 | 179.5° | 179.9° |
| C13 | C12 | C11 | H10 | 178.8° | 180.0° |
| C13 | C14 | C15 | C10 | 1.9° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 179.8° |
| C13 | C14 | C15 | N3 | 176.3° | 180.0° |
| C14 | C13 | C12 | H11 | 178.9° | 179.9° |
| C10 | C15 | C14 | N3 | 174.4° | 179.9° |
| C10 | C15 | N3 | C16 | 2.8° | 0.0° |
| C15 | C10 | N2 | C16 | 2.2° | 0.0° |
| C10 | C15 | C14 | H13 | 178.1° | 179.9° |
| C15 | C10 | C11 | H10 | 179.7° | 180.0° |
| C14 | C15 | N3 | C16 | 177.6° | 179.9° |
| C15 | C14 | C13 | H12 | 179.6° | 180.0° |
| C15 | N3 | C16 | N2 | 1.4° | 0.0° |
| C15 | N3 | C16 | H14 | 178.6° | 180.0° |
| N3 | C15 | C14 | H13 | 3.7° | 0.2° |
| N3 | C16 | N2 | H14 | 180.0° | 180.0° |
| C16 | N2 | N1 | H9 | 86.6° | 179.7° |
| H3 | C5 | C6 | H4 | 0.9° | 0.0° |
| H5 | C8 | C9 | H7 | 0.7° | 72.0° |
| H5 | C8 | C9 | H8 | 118.1° | 48.2° |
| H6 | C8 | C9 | H7 | 117.7° | 166.9° |
| H6 | C8 | C9 | H8 | 1.0° | 72.9° |
| H12 | C13 | C14 | H13 | 0.4° | 0.2° |
| H12 | C13 | C12 | H11 | 1.1° | 0.0° |
| H7 | C9 | C1 | H | 178.1° | 179.5° |
| H8 | C9 | C1 | H | 59.4° | 59.4° |
| H | C1 | N | H1 | 162.0° | 147.0° |
| H11 | C12 | C11 | H10 | 1.1° | 0.1° |
