5RY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C11 | sing | 1.37Å | 1.34Å | |
| N15 | C11 | doub | 1.31Å | 1.32Å | |
| N15 | C9 | sing | 1.34Å | 1.34Å | |
| C11 | N17 | sing | 1.36Å | 1.35Å | |
| C9 | N16 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| N16 | C12 | sing | 1.37Å | 1.34Å | Aromatic |
| N17 | C10 | sing | 1.35Å | 1.37Å | |
| N14 | C1 | trip | 1.14Å | 1.16Å | |
| C7 | C10 | sing | 1.41Å | 1.37Å | |
| C7 | N18 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | O20 | doub | 1.22Å | 1.30Å | |
| C1 | C5 | sing | 1.43Å | 1.39Å | |
| C12 | N18 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | S22 | sing | 1.76Å | 1.71Å | |
| C5 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| S22 | C13 | sing | 1.81Å | 2.00Å | |
| C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | F21 | sing | 1.35Å | 1.32Å | |
| C6 | C13 | sing | 1.51Å | 1.56Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| N16 | H6 | sing | 0.97Å | 1.00Å | |
| N17 | H7 | sing | 0.97Å | 1.00Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C11 | N15 | 118.2° | 119.1° |
| N19 | C11 | N17 | 116.2° | 119.1° |
| C11 | N19 | H9 | 120.0° | 120.0° |
| C11 | N19 | H10 | 120.0° | 120.1° |
| C11 | N15 | C9 | 112.1° | 121.1° |
| N15 | C11 | N17 | 125.6° | 121.8° |
| N15 | C9 | N16 | 127.1° | 134.0° |
| N15 | C9 | C7 | 126.7° | 119.7° |
| C11 | N17 | C10 | 121.4° | 120.4° |
| C11 | N17 | H7 | 119.3° | 119.9° |
| N16 | C9 | C7 | 106.0° | 106.3° |
| C9 | N16 | C12 | 109.7° | 107.5° |
| C9 | N16 | H6 | 125.2° | 126.3° |
| C9 | C7 | C10 | 117.9° | 118.6° |
| C9 | C7 | N18 | 108.7° | 107.4° |
| N16 | C12 | N18 | 109.0° | 109.6° |
| N16 | C12 | S22 | 125.6° | 125.2° |
| C12 | N16 | H6 | 125.1° | 126.2° |
| N17 | C10 | C7 | 115.8° | 118.3° |
| N17 | C10 | O20 | 117.6° | 120.9° |
| C10 | N17 | H7 | 119.2° | 119.8° |
| N14 | C1 | C5 | 179.0° | 180.0° |
| C10 | C7 | N18 | 133.2° | 134.0° |
| C7 | C10 | O20 | 126.4° | 120.8° |
| C7 | N18 | C12 | 106.6° | 109.3° |
| C1 | C5 | C2 | 121.9° | 120.2° |
| C1 | C5 | C4 | 119.0° | 120.1° |
| N18 | C12 | S22 | 125.4° | 125.2° |
| C12 | S22 | C13 | 98.7° | 100.0° |
| C2 | C5 | C4 | 119.1° | 119.7° |
| C5 | C2 | C3 | 120.1° | 119.9° |
| C5 | C2 | H1 | 120.0° | 120.1° |
| C5 | C4 | C8 | 119.3° | 119.8° |
| C5 | C4 | H3 | 120.3° | 120.1° |
| S22 | C13 | C6 | 117.5° | 109.5° |
| S22 | C13 | H4 | 107.4° | 109.4° |
| S22 | C13 | H5 | 107.4° | 109.5° |
| C2 | C3 | C6 | 123.5° | 120.2° |
| C3 | C2 | H1 | 120.0° | 120.0° |
| C2 | C3 | H2 | 118.2° | 119.9° |
| C4 | C8 | C6 | 123.4° | 120.1° |
| C4 | C8 | F21 | 116.3° | 119.9° |
| C8 | C4 | H3 | 120.3° | 120.1° |
| C3 | C6 | C8 | 114.5° | 120.3° |
| C3 | C6 | C13 | 123.0° | 119.8° |
| C6 | C3 | H2 | 118.2° | 120.0° |
| C6 | C8 | F21 | 120.3° | 120.0° |
| C8 | C6 | C13 | 122.3° | 119.9° |
| C6 | C13 | H4 | 107.4° | 109.4° |
| C6 | C13 | H5 | 107.4° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H9 | N19 | H10 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C11 | N15 | N17 | 177.8° | 179.3° |
| N19 | C11 | N15 | C9 | 179.5° | 179.7° |
| N19 | C11 | N17 | C10 | 179.1° | 180.0° |
| N19 | C11 | N17 | H7 | 0.9° | 0.7° |
| C11 | N19 | H9 | H10 | 180.0° | 180.0° |
| C11 | N15 | C9 | N16 | 177.2° | 180.0° |
| C11 | N15 | C9 | C7 | 3.0° | 0.0° |
| N15 | C11 | N17 | C10 | 3.1° | 0.7° |
| N15 | C11 | N17 | H7 | 176.9° | 180.0° |
| N15 | C11 | N19 | H9 | 0.0° | 179.3° |
| N15 | C11 | N19 | H10 | 180.0° | 0.7° |
| C9 | N15 | C11 | N17 | 1.6° | 0.3° |
| N15 | C9 | N16 | C7 | 175.2° | 180.0° |
| N15 | C9 | N16 | C12 | 176.5° | 180.0° |
| N15 | C9 | C7 | C10 | 5.6° | 0.0° |
| N15 | C9 | C7 | N18 | 177.5° | 179.7° |
| N15 | C9 | N16 | H6 | 3.5° | 0.1° |
| C11 | N17 | C10 | H7 | 180.0° | 179.3° |
| C11 | N17 | C10 | C7 | 5.2° | 0.6° |
| C11 | N17 | C10 | O20 | 179.5° | 179.3° |
| N17 | C11 | N19 | H9 | 178.0° | 0.0° |
| N17 | C11 | N19 | H10 | 2.0° | 180.0° |
| C9 | N16 | C12 | H6 | 180.0° | 179.9° |
| N16 | C9 | C7 | C10 | 179.2° | 180.0° |
| N16 | C9 | C7 | N18 | 2.3° | 0.3° |
| C9 | N16 | C12 | N18 | 0.1° | 0.2° |
| C9 | N16 | C12 | S22 | 177.7° | 179.9° |
| C7 | C9 | N16 | C12 | 1.3° | 0.0° |
| C9 | C7 | C10 | N17 | 6.2° | 0.3° |
| C9 | C7 | C10 | N18 | 176.0° | 179.7° |
| C9 | C7 | C10 | O20 | 179.0° | 179.7° |
| C9 | C7 | N18 | C12 | 2.4° | 0.4° |
| C7 | C9 | N16 | H6 | 178.7° | 179.9° |
| N16 | C12 | N18 | C7 | 1.6° | 0.4° |
| N16 | C12 | N18 | S22 | 177.8° | 179.6° |
| N16 | C12 | S22 | C13 | 89.9° | 179.6° |
| N17 | C10 | C7 | O20 | 174.8° | 180.0° |
| N17 | C10 | C7 | N18 | 177.8° | 180.0° |
| N14 | C1 | C5 | C2 | 103.4° | 46.6° |
| N14 | C1 | C5 | C4 | 72.9° | 133.5° |
| C10 | C7 | N18 | C12 | 178.7° | 179.9° |
| C7 | C10 | N17 | H7 | 174.8° | 180.0° |
| N18 | C7 | C10 | O20 | 3.0° | 0.0° |
| C7 | N18 | C12 | S22 | 176.2° | 180.0° |
| O20 | C10 | N17 | H7 | 0.5° | 0.0° |
| C1 | C5 | C2 | C4 | 176.3° | 179.9° |
| C1 | C5 | C2 | C3 | 175.3° | 180.0° |
| C1 | C5 | C4 | C8 | 174.0° | 179.5° |
| C1 | C5 | C2 | H1 | 4.7° | 0.2° |
| C1 | C5 | C4 | H3 | 6.0° | 0.3° |
| N18 | C12 | S22 | C13 | 87.6° | 0.0° |
| N18 | C12 | N16 | H6 | 179.8° | 179.7° |
| C12 | S22 | C13 | C6 | 78.7° | 180.0° |
| C12 | S22 | C13 | H4 | 42.5° | 60.1° |
| C12 | S22 | C13 | H5 | 160.1° | 60.0° |
| S22 | C12 | N16 | H6 | 2.4° | 0.0° |
| C5 | C2 | C3 | H1 | 180.0° | 179.8° |
| C2 | C5 | C4 | C8 | 2.4° | 0.6° |
| C5 | C2 | C3 | C6 | 1.1° | 0.2° |
| C5 | C2 | C3 | H2 | 178.9° | 179.8° |
| C2 | C5 | C4 | H3 | 177.6° | 179.8° |
| C4 | C5 | C2 | C3 | 1.0° | 0.1° |
| C5 | C4 | C8 | H3 | 180.0° | 179.2° |
| C5 | C4 | C8 | C6 | 1.8° | 0.8° |
| C5 | C4 | C8 | F21 | 178.0° | 180.0° |
| C4 | C5 | C2 | H1 | 179.0° | 179.7° |
| S22 | C13 | C6 | C3 | 73.3° | 90.1° |
| S22 | C13 | C6 | C8 | 101.2° | 90.0° |
| S22 | C13 | C6 | H4 | 121.2° | 119.9° |
| S22 | C13 | C6 | H5 | 121.1° | 120.0° |
| S22 | C13 | H4 | H5 | 116.3° | 120.1° |
| C2 | C3 | C6 | H2 | 180.0° | 180.0° |
| C2 | C3 | C6 | C8 | 1.7° | 0.1° |
| C2 | C3 | C6 | C13 | 173.3° | 180.0° |
| C4 | C8 | C6 | C3 | 0.2° | 0.6° |
| C4 | C8 | C6 | F21 | 179.8° | 179.2° |
| C4 | C8 | C6 | C13 | 174.8° | 179.5° |
| C3 | C6 | C8 | C13 | 175.0° | 179.9° |
| C3 | C6 | C8 | F21 | 180.0° | 179.8° |
| C6 | C3 | C2 | H1 | 178.9° | 179.9° |
| C3 | C6 | C13 | H4 | 165.5° | 150.0° |
| C3 | C6 | C13 | H5 | 47.8° | 30.0° |
| C8 | C6 | C3 | H2 | 178.3° | 180.0° |
| C6 | C8 | C4 | H3 | 178.2° | 180.0° |
| C8 | C6 | C13 | H4 | 20.0° | 29.9° |
| C8 | C6 | C13 | H5 | 137.7° | 149.9° |
| F21 | C8 | C6 | C13 | 5.1° | 0.3° |
| F21 | C8 | C4 | H3 | 2.0° | 0.8° |
| C13 | C6 | C3 | H2 | 6.8° | 0.0° |
| C6 | C13 | H4 | H5 | 116.4° | 120.0° |
| H1 | C2 | C3 | H2 | 1.1° | 0.0° |
