J90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| N1 | C6 | sing | 1.35Å | 1.33Å | |
| C2 | N3 | doub | 1.30Å | 1.32Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | |
| C4 | N7 | sing | 1.38Å | 1.40Å | |
| C5 | C6 | sing | 1.40Å | 1.43Å | |
| C5 | N18 | sing | 1.48Å | 1.51Å | |
| C6 | O21 | doub | 1.22Å | 1.42Å | |
| N7 | C22 | sing | 1.47Å | 1.39Å | |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C22 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.80Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| S14 | O15 | doub | 1.42Å | 1.52Å | |
| S14 | O16 | doub | 1.42Å | 1.52Å | |
| S14 | N17 | sing | 1.66Å | 1.80Å | |
| N18 | O19 | sing | 1.22Å | 1.21Å | |
| N18 | O20 | doub | 1.22Å | 1.17Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.3° | 120.3° |
| N1 | C2 | N3 | 121.2° | 121.7° |
| C2 | N1 | HN1 | 118.9° | 119.8° |
| N1 | C2 | H2 | 119.4° | 119.1° |
| N1 | C6 | C5 | 119.8° | 118.8° |
| N1 | C6 | O21 | 113.8° | 120.6° |
| C6 | N1 | HN1 | 118.8° | 119.9° |
| C2 | N3 | C4 | 120.8° | 121.3° |
| N3 | C2 | H2 | 119.4° | 119.2° |
| N3 | C4 | C5 | 121.2° | 119.5° |
| N3 | C4 | N7 | 117.1° | 120.2° |
| C5 | C4 | N7 | 121.6° | 120.2° |
| C4 | C5 | C6 | 114.7° | 118.4° |
| C4 | C5 | N18 | 121.4° | 120.8° |
| C4 | N7 | C22 | 124.1° | 120.0° |
| C4 | N7 | HN7 | 104.9° | 120.0° |
| C6 | C5 | N18 | 123.9° | 120.8° |
| C5 | C6 | O21 | 126.4° | 120.6° |
| C5 | N18 | O19 | 113.8° | 120.0° |
| C5 | N18 | O20 | 103.5° | 120.0° |
| N7 | C22 | C8 | 105.8° | 109.5° |
| C22 | N7 | HN7 | 104.9° | 119.9° |
| N7 | C22 | H22 | 110.7° | 109.4° |
| N7 | C22 | H22A | 110.7° | 109.5° |
| C9 | C8 | C13 | 122.9° | 120.0° |
| C9 | C8 | C22 | 116.1° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| C13 | C8 | C22 | 121.0° | 120.0° |
| C8 | C13 | C12 | 116.8° | 120.0° |
| C8 | C13 | H13 | 121.6° | 120.0° |
| C8 | C22 | H22 | 110.7° | 109.5° |
| C8 | C22 | H22A | 110.7° | 109.5° |
| C9 | C10 | C11 | 116.5° | 120.0° |
| C10 | C9 | H9 | 119.6° | 120.0° |
| C9 | C10 | H10 | 121.7° | 120.0° |
| C10 | C11 | C12 | 123.9° | 120.0° |
| C10 | C11 | S14 | 115.5° | 120.0° |
| C11 | C10 | H10 | 121.7° | 119.9° |
| C12 | C11 | S14 | 120.6° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C11 | S14 | O15 | 106.3° | 106.4° |
| C11 | S14 | O16 | 100.5° | 106.4° |
| C11 | S14 | N17 | 110.1° | 107.2° |
| C13 | C12 | H12 | 120.5° | 120.0° |
| C12 | C13 | H13 | 121.6° | 120.0° |
| O15 | S14 | O16 | 120.6° | 123.2° |
| O15 | S14 | N17 | 111.4° | 106.4° |
| O16 | S14 | N17 | 107.1° | 106.4° |
| S14 | N17 | HN17 | 109.5° | 120.0° |
| S14 | N17 | HN1A | 109.5° | 120.0° |
| O19 | N18 | O20 | 142.7° | 120.0° |
| HN17 | N17 | HN1A | 109.5° | 119.9° |
| H22 | C22 | H22A | 108.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 179.7° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 1.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | O21 | 179.5° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | C5 | O21 | 179.7° | 180.0° |
| N1 | C6 | C5 | N18 | 179.7° | 180.0° |
| C6 | N1 | C2 | H2 | 179.4° | 180.0° |
| C2 | N3 | C4 | C5 | 0.7° | 0.0° |
| C2 | N3 | C4 | N7 | 179.1° | 180.0° |
| N3 | C2 | N1 | HN1 | 179.4° | 179.7° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N18 | 179.2° | 180.0° |
| N3 | C4 | N7 | C22 | 0.5° | 5.3° |
| C4 | N3 | C2 | H2 | 178.9° | 180.0° |
| N3 | C4 | N7 | HN7 | 120.5° | 174.6° |
| C4 | C5 | C6 | N18 | 179.1° | 180.0° |
| C4 | C5 | C6 | O21 | 179.2° | 180.0° |
| C5 | C4 | N7 | C22 | 179.3° | 174.6° |
| C4 | C5 | N18 | O19 | 34.1° | 5.7° |
| C4 | C5 | N18 | O20 | 145.0° | 174.3° |
| C5 | C4 | N7 | HN7 | 59.3° | 5.4° |
| N7 | C4 | C5 | C6 | 179.9° | 180.0° |
| N7 | C4 | C5 | N18 | 1.0° | 0.0° |
| C4 | N7 | C22 | HN7 | 120.0° | 180.0° |
| C4 | N7 | C22 | C8 | 153.9° | 180.0° |
| C4 | N7 | C22 | H22 | 33.9° | 60.0° |
| C4 | N7 | C22 | H22A | 86.1° | 59.9° |
| C6 | C5 | N18 | O19 | 146.9° | 174.3° |
| C6 | C5 | N18 | O20 | 34.0° | 5.6° |
| C5 | C6 | N1 | HN1 | 179.7° | 179.7° |
| N18 | C5 | C6 | O21 | 0.1° | 0.0° |
| C5 | N18 | O19 | O20 | 178.6° | 180.0° |
| O21 | C6 | N1 | HN1 | 0.5° | 0.2° |
| N7 | C22 | C8 | C9 | 75.1° | 90.0° |
| N7 | C22 | C8 | C13 | 101.9° | 90.3° |
| N7 | C22 | C8 | H22 | 120.0° | 119.9° |
| N7 | C22 | C8 | H22A | 120.0° | 120.0° |
| N7 | C22 | H22 | H22A | 121.5° | 120.0° |
| C9 | C8 | C13 | C22 | 176.8° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C13 | C12 | 2.9° | 0.0° |
| C8 | C9 | C10 | H10 | 179.7° | 179.9° |
| C9 | C8 | C13 | H13 | 177.1° | 180.0° |
| C9 | C8 | C22 | H22 | 44.9° | 29.9° |
| C9 | C8 | C22 | H22A | 164.9° | 150.0° |
| C13 | C8 | C9 | C10 | 1.7° | 0.0° |
| C8 | C13 | C12 | C11 | 2.2° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C8 | C9 | H9 | 178.3° | 180.0° |
| C8 | C13 | C12 | H12 | 177.8° | 179.9° |
| C13 | C8 | C22 | H22 | 138.1° | 149.7° |
| C13 | C8 | C22 | H22A | 18.1° | 29.7° |
| C22 | C8 | C9 | C10 | 178.6° | 179.7° |
| C22 | C8 | C13 | C12 | 179.7° | 179.6° |
| C8 | C22 | N7 | HN7 | 86.1° | 0.1° |
| C22 | C8 | C9 | H9 | 1.4° | 0.3° |
| C22 | C8 | C13 | H13 | 0.4° | 0.3° |
| C8 | C22 | H22 | H22A | 121.5° | 120.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C9 | C10 | C11 | S14 | 179.1° | 179.9° |
| C10 | C11 | C12 | S14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | S14 | O15 | 166.5° | 156.4° |
| C10 | C11 | S14 | O16 | 40.1° | 23.5° |
| C10 | C11 | S14 | N17 | 72.7° | 90.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | S14 | O15 | 13.5° | 23.5° |
| C12 | C11 | S14 | O16 | 139.9° | 156.4° |
| C12 | C11 | S14 | N17 | 107.3° | 90.0° |
| C12 | C11 | C10 | H10 | 179.1° | 180.0° |
| C11 | C12 | C13 | H13 | 177.9° | 180.0° |
| S14 | C11 | C12 | C13 | 179.6° | 179.9° |
| C11 | S14 | O15 | O16 | 113.2° | 122.9° |
| C11 | S14 | O15 | N17 | 120.0° | 114.1° |
| C11 | S14 | O16 | N17 | 115.1° | 114.1° |
| S14 | C11 | C10 | H10 | 0.9° | 0.0° |
| S14 | C11 | C12 | H12 | 0.4° | 0.0° |
| C11 | S14 | N17 | HN17 | 180.0° | 150.0° |
| C11 | S14 | N17 | HN1A | 60.0° | 30.0° |
| O15 | S14 | O16 | N17 | 128.7° | 123.0° |
| O15 | S14 | N17 | HN17 | 62.3° | 36.5° |
| O15 | S14 | N17 | HN1A | 177.7° | 143.5° |
| O16 | S14 | N17 | HN17 | 71.6° | 96.5° |
| O16 | S14 | N17 | HN1A | 48.5° | 83.6° |
| S14 | N17 | HN17 | HN1A | 120.0° | 180.0° |
| HN1 | N1 | C2 | H2 | 0.6° | 0.3° |
| HN7 | N7 | C22 | H22 | 153.9° | 120.0° |
| HN7 | N7 | C22 | H22A | 33.9° | 120.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| H12 | C12 | C13 | H13 | 2.2° | 0.1° |
