J74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | N18 | sing | 1.48Å | 1.47Å | |
| C6 | CL21 | sing | 1.74Å | 1.70Å | |
| N7 | C22 | sing | 1.46Å | 1.45Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C23 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.81Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| S14 | O15 | doub | 1.42Å | 1.53Å | |
| S14 | O16 | doub | 1.42Å | 1.56Å | |
| S14 | N17 | sing | 1.66Å | 1.66Å | |
| N18 | O19 | sing | 1.22Å | 1.30Å | |
| N18 | O20 | doub | 1.22Å | 1.29Å | |
| C22 | C23 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.5° | 121.0° |
| N1 | C2 | N3 | 119.3° | 121.9° |
| N1 | C2 | H2 | 120.4° | 119.1° |
| N1 | C6 | C5 | 123.6° | 119.2° |
| N1 | C6 | CL21 | 113.0° | 120.4° |
| C2 | N3 | C4 | 123.7° | 120.7° |
| N3 | C2 | H2 | 120.4° | 119.0° |
| N3 | C4 | C5 | 120.1° | 118.9° |
| N3 | C4 | N7 | 122.0° | 120.5° |
| C5 | C4 | N7 | 117.9° | 120.5° |
| C4 | C5 | C6 | 112.4° | 118.4° |
| C4 | C5 | N18 | 121.7° | 120.8° |
| C4 | N7 | C22 | 121.3° | 120.0° |
| C4 | N7 | HN7 | 105.7° | 120.0° |
| C6 | C5 | N18 | 125.8° | 120.8° |
| C5 | C6 | CL21 | 123.3° | 120.5° |
| C5 | N18 | O19 | 123.6° | 120.0° |
| C5 | N18 | O20 | 122.9° | 120.0° |
| N7 | C22 | C23 | 103.8° | 109.5° |
| C22 | N7 | HN7 | 105.7° | 120.0° |
| N7 | C22 | H22 | 111.4° | 109.4° |
| N7 | C22 | H22A | 111.4° | 109.5° |
| C9 | C8 | C13 | 121.3° | 120.0° |
| C9 | C8 | C23 | 120.7° | 120.0° |
| C8 | C9 | C10 | 121.8° | 120.0° |
| C8 | C9 | H9 | 119.1° | 120.0° |
| C13 | C8 | C23 | 118.0° | 120.0° |
| C8 | C13 | C12 | 117.5° | 120.0° |
| C8 | C13 | H13 | 121.2° | 120.0° |
| C8 | C23 | C22 | 111.2° | 109.5° |
| C8 | C23 | H23 | 108.9° | 109.5° |
| C8 | C23 | H23A | 108.9° | 109.4° |
| C9 | C10 | C11 | 115.6° | 120.0° |
| C10 | C9 | H9 | 119.1° | 120.0° |
| C9 | C10 | H10 | 122.2° | 120.0° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C10 | C11 | S14 | 117.1° | 120.0° |
| C11 | C10 | H10 | 122.2° | 120.0° |
| C12 | C11 | S14 | 120.9° | 120.0° |
| C11 | C12 | C13 | 121.7° | 120.0° |
| C11 | C12 | H12 | 119.2° | 120.0° |
| C11 | S14 | O15 | 105.9° | 106.4° |
| C11 | S14 | O16 | 104.6° | 106.4° |
| C11 | S14 | N17 | 106.8° | 107.2° |
| C13 | C12 | H12 | 119.2° | 120.0° |
| C12 | C13 | H13 | 121.3° | 120.1° |
| O15 | S14 | O16 | 117.4° | 123.2° |
| O15 | S14 | N17 | 113.3° | 106.4° |
| O16 | S14 | N17 | 107.9° | 106.4° |
| S14 | N17 | HN17 | 109.5° | 119.9° |
| S14 | N17 | HN1A | 109.5° | 120.1° |
| O19 | N18 | O20 | 113.5° | 120.0° |
| C23 | C22 | H22 | 111.4° | 109.4° |
| C23 | C22 | H22A | 111.4° | 109.5° |
| C22 | C23 | H23 | 108.9° | 109.5° |
| C22 | C23 | H23A | 108.9° | 109.5° |
| HN17 | N17 | HN1A | 109.5° | 120.0° |
| H22 | C22 | H22A | 107.5° | 109.4° |
| H23 | C23 | H23A | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 2.6° | 0.0° |
| C2 | N1 | C6 | C5 | 6.9° | 0.0° |
| C2 | N1 | C6 | CL21 | 177.0° | 179.9° |
| C6 | N1 | C2 | N3 | 3.6° | 0.1° |
| N1 | C6 | C5 | C4 | 3.7° | 0.0° |
| N1 | C6 | C5 | CL21 | 175.7° | 180.0° |
| N1 | C6 | C5 | N18 | 175.1° | 179.9° |
| C6 | N1 | C2 | H2 | 176.4° | 180.0° |
| C2 | N3 | C4 | C5 | 5.6° | 0.0° |
| C2 | N3 | C4 | N7 | 174.8° | 179.9° |
| N3 | C4 | C5 | N7 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 2.4° | 0.0° |
| N3 | C4 | C5 | N18 | 178.8° | 180.0° |
| N3 | C4 | N7 | C22 | 2.6° | 0.1° |
| C4 | N3 | C2 | H2 | 177.4° | 180.0° |
| N3 | C4 | N7 | HN7 | 122.6° | 180.0° |
| C4 | C5 | C6 | N18 | 178.8° | 179.9° |
| C4 | C5 | C6 | CL21 | 179.4° | 180.0° |
| C5 | C4 | N7 | C22 | 176.9° | 180.0° |
| C4 | C5 | N18 | O19 | 14.1° | 90.0° |
| C4 | C5 | N18 | O20 | 168.7° | 90.0° |
| C5 | C4 | N7 | HN7 | 57.0° | 0.1° |
| N7 | C4 | C5 | C6 | 178.1° | 179.9° |
| N7 | C4 | C5 | N18 | 0.8° | 0.0° |
| C4 | N7 | C22 | HN7 | 120.0° | 179.9° |
| C4 | N7 | C22 | C23 | 82.1° | 180.0° |
| C4 | N7 | C22 | H22 | 157.9° | 60.0° |
| C4 | N7 | C22 | H22A | 37.9° | 59.9° |
| C6 | C5 | N18 | O19 | 164.6° | 90.1° |
| C6 | C5 | N18 | O20 | 12.7° | 89.9° |
| N18 | C5 | C6 | CL21 | 0.6° | 0.1° |
| C5 | N18 | O19 | O20 | 177.5° | 180.0° |
| N7 | C22 | C23 | C8 | 178.9° | 180.0° |
| N7 | C22 | C23 | H22 | 120.0° | 120.0° |
| N7 | C22 | C23 | H22A | 120.0° | 120.1° |
| N7 | C22 | H22 | H22A | 122.3° | 120.0° |
| N7 | C22 | C23 | H23 | 61.1° | 60.0° |
| N7 | C22 | C23 | H23A | 58.8° | 60.1° |
| C9 | C8 | C13 | C23 | 176.5° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.8° | 0.0° |
| C9 | C8 | C13 | C12 | 3.2° | 0.1° |
| C9 | C8 | C23 | C22 | 6.9° | 89.9° |
| C8 | C9 | C10 | H10 | 178.2° | 180.0° |
| C9 | C8 | C13 | H13 | 176.8° | 180.0° |
| C9 | C8 | C23 | H23 | 126.9° | 150.0° |
| C9 | C8 | C23 | H23A | 113.2° | 30.0° |
| C13 | C8 | C9 | C10 | 4.1° | 0.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C8 | C23 | C22 | 169.7° | 90.3° |
| C13 | C8 | C9 | H9 | 175.9° | 180.0° |
| C8 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C8 | C23 | H23 | 49.6° | 29.8° |
| C13 | C8 | C23 | H23A | 70.3° | 149.7° |
| C23 | C8 | C9 | C10 | 179.5° | 179.7° |
| C23 | C8 | C13 | C12 | 179.7° | 179.7° |
| C8 | C23 | C22 | H23 | 120.0° | 120.0° |
| C8 | C23 | C22 | H23A | 120.0° | 119.9° |
| C23 | C8 | C9 | H9 | 0.5° | 0.3° |
| C23 | C8 | C13 | H13 | 0.3° | 0.3° |
| C8 | C23 | C22 | H22 | 61.2° | 60.0° |
| C8 | C23 | C22 | H22A | 58.8° | 59.9° |
| C8 | C23 | H23 | H23A | 119.3° | 119.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.2° | 0.0° |
| C9 | C10 | C11 | S14 | 178.9° | 179.9° |
| C10 | C11 | C12 | S14 | 177.6° | 179.9° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C10 | C11 | S14 | O15 | 74.4° | 156.5° |
| C10 | C11 | S14 | O16 | 160.9° | 23.5° |
| C10 | C11 | S14 | N17 | 46.6° | 90.0° |
| C11 | C10 | C9 | H9 | 178.2° | 180.0° |
| C10 | C11 | C12 | H12 | 178.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | S14 | O15 | 107.9° | 23.5° |
| C12 | C11 | S14 | O16 | 16.8° | 156.4° |
| C12 | C11 | S14 | N17 | 131.1° | 90.1° |
| C12 | C11 | C10 | H10 | 178.8° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| S14 | C11 | C12 | C13 | 179.6° | 179.9° |
| C11 | S14 | O15 | O16 | 116.3° | 123.0° |
| C11 | S14 | O15 | N17 | 116.8° | 114.1° |
| C11 | S14 | O16 | N17 | 113.5° | 114.1° |
| S14 | C11 | C10 | H10 | 1.1° | 0.0° |
| S14 | C11 | C12 | H12 | 0.4° | 0.1° |
| C11 | S14 | N17 | HN17 | 180.0° | 0.0° |
| C11 | S14 | N17 | HN1A | 60.0° | 180.0° |
| O15 | S14 | O16 | N17 | 129.4° | 122.9° |
| O15 | S14 | N17 | HN17 | 63.7° | 113.6° |
| O15 | S14 | N17 | HN1A | 176.3° | 66.5° |
| O16 | S14 | N17 | HN17 | 68.0° | 113.6° |
| O16 | S14 | N17 | HN1A | 52.0° | 66.4° |
| S14 | N17 | HN17 | HN1A | 120.0° | 180.0° |
| C23 | C22 | N7 | HN7 | 37.9° | 0.1° |
| C23 | C22 | H22 | H22A | 122.3° | 120.0° |
| C22 | C23 | H23 | H23A | 119.3° | 120.0° |
| HN7 | N7 | C22 | H22 | 82.1° | 120.0° |
| HN7 | N7 | C22 | H22A | 157.9° | 120.0° |
| H9 | C9 | C10 | H10 | 1.8° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 58.9° | 60.0° |
| H22 | C22 | C23 | H23A | 178.8° | 180.0° |
| H22A | C22 | C23 | H23 | 178.9° | 180.0° |
| H22A | C22 | C23 | H23A | 61.2° | 60.0° |
