FR0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | C5 | sing | 1.37Å | 1.31Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | N10 | sing | 1.38Å | 1.48Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | sing | 1.51Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | S15 | sing | 1.78Å | 1.72Å | Aromatic |
| C12 | C18 | doub | 1.36Å | 1.44Å | Aromatic |
| S15 | C16 | sing | 1.79Å | 1.81Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.46Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.45Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | N20 | sing | 1.32Å | 1.50Å | Aromatic |
| C19 | C23 | doub | 1.37Å | 1.33Å | Aromatic |
| N20 | C21 | doub | 1.33Å | 1.36Å | Aromatic |
| C21 | S22 | sing | 1.79Å | 1.75Å | Aromatic |
| C21 | N26 | sing | 1.36Å | 1.37Å | |
| S22 | C23 | sing | 1.79Å | 1.69Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| N26 | C27 | doub | 1.32Å | 1.36Å | |
| C27 | N28 | sing | 1.37Å | 1.30Å | |
| C27 | N29 | sing | 1.37Å | 1.33Å | |
| N28 | H281 | sing | 0.97Å | 1.02Å | |
| N28 | H282 | sing | 0.97Å | 1.02Å | |
| N29 | H291 | sing | 0.97Å | 1.02Å | |
| N29 | H292 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 107.9° | 109.7° |
| N1 | C2 | C3 | 105.8° | 107.1° |
| N1 | C2 | C6 | 133.9° | 133.4° |
| N1 | C5 | N4 | 111.6° | 109.8° |
| N1 | C5 | N10 | 125.4° | 125.1° |
| C3 | C2 | C6 | 120.2° | 119.5° |
| C2 | C3 | N4 | 106.4° | 106.1° |
| C2 | C3 | C9 | 121.7° | 119.9° |
| C2 | C6 | C7 | 117.4° | 119.8° |
| C2 | C6 | H6 | 120.9° | 120.1° |
| N4 | C3 | C9 | 131.9° | 133.9° |
| C3 | N4 | C5 | 108.2° | 107.3° |
| C3 | N4 | HN4 | 127.9° | 126.3° |
| C3 | C9 | C8 | 118.5° | 119.9° |
| C3 | C9 | H9 | 121.3° | 120.1° |
| C5 | N4 | HN4 | 123.9° | 126.4° |
| N4 | C5 | N10 | 122.5° | 125.0° |
| C5 | N10 | C11 | 122.1° | 120.0° |
| C5 | N10 | H10 | 107.7° | 120.0° |
| C7 | C6 | H6 | 121.7° | 120.1° |
| C6 | C7 | C8 | 122.2° | 120.5° |
| C6 | C7 | H7 | 118.7° | 119.8° |
| C8 | C7 | H7 | 119.1° | 119.7° |
| C7 | C8 | C9 | 119.9° | 120.4° |
| C7 | C8 | H8 | 121.2° | 119.8° |
| C9 | C8 | H8 | 118.9° | 119.8° |
| C8 | C9 | H9 | 120.1° | 120.1° |
| C11 | N10 | H10 | 107.7° | 120.0° |
| N10 | C11 | C12 | 107.0° | 109.5° |
| N10 | C11 | H111 | 113.1° | 109.4° |
| N10 | C11 | H112 | 113.1° | 109.5° |
| C12 | C11 | H111 | 113.1° | 109.4° |
| C12 | C11 | H112 | 113.1° | 109.5° |
| C11 | C12 | S15 | 126.3° | 129.0° |
| C11 | C12 | C18 | 120.3° | 128.8° |
| H111 | C11 | H112 | 97.3° | 109.5° |
| S15 | C12 | C18 | 113.4° | 102.2° |
| C12 | S15 | C16 | 92.0° | 98.1° |
| C12 | C18 | C17 | 112.5° | 119.1° |
| C12 | C18 | H18 | 123.5° | 120.5° |
| S15 | C16 | C17 | 110.2° | 101.9° |
| S15 | C16 | C19 | 132.4° | 129.1° |
| C17 | C16 | C19 | 117.4° | 129.0° |
| C16 | C17 | C18 | 111.8° | 118.7° |
| C16 | C17 | H17 | 124.5° | 120.6° |
| C16 | C19 | N20 | 104.4° | 120.4° |
| C16 | C19 | C23 | 154.0° | 120.2° |
| C18 | C17 | H17 | 123.8° | 120.6° |
| C17 | C18 | H18 | 124.0° | 120.4° |
| N20 | C19 | C23 | 101.5° | 119.4° |
| C19 | N20 | C21 | 121.1° | 121.2° |
| C19 | C23 | S22 | 119.8° | 100.8° |
| C19 | C23 | H23 | 108.5° | 129.7° |
| N20 | C21 | S22 | 104.8° | 101.5° |
| N20 | C21 | N26 | 129.7° | 129.3° |
| S22 | C21 | N26 | 123.1° | 129.2° |
| C21 | S22 | C23 | 92.2° | 97.2° |
| C21 | N26 | C27 | 123.4° | 120.0° |
| S22 | C23 | H23 | 131.7° | 129.6° |
| N26 | C27 | N28 | 120.0° | 120.0° |
| N26 | C27 | N29 | 123.4° | 120.0° |
| N28 | C27 | N29 | 116.6° | 120.0° |
| C27 | N28 | H281 | 108.4° | 120.0° |
| C27 | N28 | H282 | 120.0° | 120.0° |
| C27 | N29 | H291 | 107.3° | 120.0° |
| C27 | N29 | H292 | 123.4° | 120.0° |
| H281 | N28 | H282 | 108.5° | 120.0° |
| H291 | N29 | H292 | 107.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C6 | 178.2° | 179.9° |
| N1 | C2 | C3 | N4 | 0.4° | 0.1° |
| N1 | C2 | C3 | C9 | 178.4° | 179.7° |
| C2 | N1 | C5 | N4 | 1.6° | 0.3° |
| C2 | N1 | C5 | N10 | 170.7° | 179.9° |
| N1 | C2 | C6 | C7 | 178.3° | 179.7° |
| N1 | C2 | C6 | H6 | 1.7° | 0.3° |
| C5 | N1 | C2 | C3 | 0.6° | 0.3° |
| C5 | N1 | C2 | C6 | 177.2° | 179.9° |
| N1 | C5 | N4 | C3 | 1.8° | 0.2° |
| N1 | C5 | N4 | N10 | 172.6° | 179.8° |
| N1 | C5 | N4 | HN4 | 178.2° | 179.8° |
| N1 | C5 | N10 | C11 | 175.3° | 179.7° |
| N1 | C5 | N10 | H10 | 59.4° | 0.2° |
| C2 | C3 | N4 | C9 | 178.6° | 179.8° |
| C2 | C3 | N4 | C5 | 1.3° | 0.0° |
| C2 | C3 | N4 | HN4 | 178.6° | 180.0° |
| C3 | C2 | C6 | C7 | 0.7° | 0.1° |
| C3 | C2 | C6 | H6 | 179.3° | 179.9° |
| C2 | C3 | C9 | C8 | 0.0° | 0.2° |
| C2 | C3 | C9 | H9 | 180.0° | 180.0° |
| C6 | C2 | C3 | N4 | 178.6° | 180.0° |
| C6 | C2 | C3 | C9 | 0.2° | 0.2° |
| C2 | C6 | C7 | H6 | 180.0° | 179.9° |
| C2 | C6 | C7 | C8 | 1.0° | 0.1° |
| C2 | C6 | C7 | H7 | 178.9° | 180.0° |
| C3 | N4 | C5 | HN4 | 180.0° | 180.0° |
| C3 | N4 | C5 | N10 | 170.7° | 180.0° |
| N4 | C3 | C9 | C8 | 178.4° | 179.9° |
| N4 | C3 | C9 | H9 | 1.6° | 0.2° |
| C9 | C3 | N4 | C5 | 177.3° | 179.9° |
| C9 | C3 | N4 | HN4 | 2.8° | 0.1° |
| C3 | C9 | C8 | C7 | 0.3° | 0.1° |
| C3 | C9 | C8 | H9 | 180.0° | 179.9° |
| C3 | C9 | C8 | H8 | 179.7° | 180.0° |
| N4 | C5 | N10 | C11 | 3.8° | 0.1° |
| N4 | C5 | N10 | H10 | 129.1° | 180.0° |
| HN4 | N4 | C5 | N10 | 9.3° | 0.0° |
| C5 | N10 | C11 | H10 | 125.3° | 179.9° |
| C5 | N10 | C11 | C12 | 70.5° | 180.0° |
| C5 | N10 | C11 | H111 | 164.2° | 60.1° |
| C5 | N10 | C11 | H112 | 54.7° | 59.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.1° |
| C6 | C7 | C8 | H8 | 179.1° | 180.0° |
| H6 | C6 | C7 | C8 | 179.0° | 179.9° |
| H6 | C6 | C7 | H7 | 1.1° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| H7 | C7 | C8 | C9 | 179.1° | 180.0° |
| H7 | C7 | C8 | H8 | 0.9° | 0.1° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
| N10 | C11 | C12 | H111 | 125.3° | 119.9° |
| N10 | C11 | C12 | H112 | 125.3° | 120.1° |
| N10 | C11 | H111 | H112 | 119.1° | 120.0° |
| N10 | C11 | C12 | S15 | 136.3° | 89.9° |
| N10 | C11 | C12 | C18 | 44.3° | 90.1° |
| H10 | N10 | C11 | C12 | 54.7° | 0.1° |
| H10 | N10 | C11 | H111 | 70.5° | 120.1° |
| H10 | N10 | C11 | H112 | 180.0° | 119.9° |
| C12 | C11 | H111 | H112 | 119.1° | 120.0° |
| C11 | C12 | S15 | C18 | 179.5° | 180.0° |
| C11 | C12 | S15 | C16 | 175.8° | 180.0° |
| C11 | C12 | C18 | C17 | 176.7° | 179.7° |
| C11 | C12 | C18 | H18 | 3.3° | 0.0° |
| H111 | C11 | C12 | S15 | 98.5° | 30.0° |
| H111 | C11 | C12 | C18 | 81.0° | 150.0° |
| H112 | C11 | C12 | S15 | 11.0° | 150.0° |
| H112 | C11 | C12 | C18 | 169.5° | 30.0° |
| C12 | S15 | C16 | C17 | 3.7° | 0.2° |
| C12 | S15 | C16 | C19 | 179.9° | 180.0° |
| S15 | C12 | C18 | C17 | 2.9° | 0.3° |
| S15 | C12 | C18 | H18 | 177.1° | 180.0° |
| C18 | C12 | S15 | C16 | 3.7° | 0.0° |
| C12 | C18 | C17 | C16 | 0.0° | 0.6° |
| C12 | C18 | C17 | H18 | 180.0° | 179.7° |
| C12 | C18 | C17 | H17 | 180.0° | 180.0° |
| S15 | C16 | C17 | C19 | 177.0° | 179.8° |
| S15 | C16 | C17 | C18 | 2.7° | 0.5° |
| S15 | C16 | C17 | H17 | 177.3° | 179.9° |
| S15 | C16 | C19 | N20 | 9.0° | 179.7° |
| S15 | C16 | C19 | C23 | 168.4° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.4° |
| C16 | C17 | C18 | H18 | 180.0° | 179.7° |
| C17 | C16 | C19 | N20 | 174.8° | 0.0° |
| C17 | C16 | C19 | C23 | 7.8° | 179.7° |
| C19 | C16 | C17 | C18 | 179.7° | 179.8° |
| C19 | C16 | C17 | H17 | 0.3° | 0.3° |
| C16 | C19 | N20 | C23 | 178.9° | 179.7° |
| C16 | C19 | N20 | C21 | 171.8° | 179.7° |
| C16 | C19 | C23 | S22 | 177.0° | 180.0° |
| C16 | C19 | C23 | H23 | 3.0° | 0.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.3° |
| C19 | N20 | C21 | S22 | 8.6° | 0.6° |
| C19 | N20 | C21 | N26 | 170.9° | 179.8° |
| N20 | C19 | C23 | S22 | 5.5° | 0.3° |
| N20 | C19 | C23 | H23 | 174.5° | 179.7° |
| C23 | C19 | N20 | C21 | 9.3° | 0.7° |
| C19 | C23 | S22 | C21 | 1.4° | 0.0° |
| C19 | C23 | S22 | H23 | 180.0° | 180.0° |
| N20 | C21 | S22 | N26 | 163.8° | 179.7° |
| N20 | C21 | S22 | C23 | 3.9° | 0.3° |
| N20 | C21 | N26 | C27 | 29.4° | 4.2° |
| C21 | S22 | C23 | H23 | 178.6° | 180.0° |
| S22 | C21 | N26 | C27 | 130.1° | 176.1° |
| N26 | C21 | S22 | C23 | 167.7° | 180.0° |
| C21 | N26 | C27 | N28 | 37.0° | 173.1° |
| C21 | N26 | C27 | N29 | 140.6° | 7.0° |
| N26 | C27 | N28 | N29 | 177.7° | 179.9° |
| N26 | C27 | N28 | H281 | 54.7° | 180.0° |
| N26 | C27 | N28 | H282 | 180.0° | 0.3° |
| N26 | C27 | N29 | H291 | 54.8° | 6.8° |
| N26 | C27 | N29 | H292 | 180.0° | 173.2° |
| C27 | N28 | H281 | H282 | 131.8° | 179.7° |
| N28 | C27 | N29 | H291 | 122.9° | 173.1° |
| N28 | C27 | N29 | H292 | 2.4° | 6.9° |
| N29 | C27 | N28 | H281 | 127.6° | 0.0° |
| N29 | C27 | N28 | H282 | 2.3° | 179.8° |
| C27 | N29 | H291 | H292 | 134.4° | 180.0° |
