RHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.55Å | 1.55Å | |
| C13 | C21 | sing | 1.52Å | 1.49Å | |
| C13 | N2 | sing | 1.48Å | 1.49Å | |
| C13 | H13 | sing | 1.00Å | 1.10Å | |
| C12 | O2 | sing | 1.47Å | 1.42Å | |
| C12 | H121 | sing | 0.99Å | 1.10Å | |
| C12 | H122 | sing | 0.99Å | 1.10Å | |
| C11 | O2 | sing | 1.35Å | 1.43Å | |
| C11 | N2 | doub | 1.29Å | 1.26Å | |
| C11 | C6 | sing | 1.43Å | 1.47Å | |
| C9 | N1 | sing | 1.48Å | 1.46Å | |
| C9 | C17 | sing | 1.52Å | 1.49Å | |
| C9 | C8 | sing | 1.54Å | 1.55Å | |
| C9 | H9 | sing | 1.00Å | 1.10Å | |
| C1 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | RH1 | sing | 1.92Å | 1.86Å | |
| C1 | C2 | sing | 1.33Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.43Å | 1.50Å | |
| C3 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 0.94Å | 1.08Å | |
| C8 | O1 | sing | 1.47Å | 1.43Å | |
| C8 | H81 | sing | 0.99Å | 1.10Å | |
| C8 | H82 | sing | 0.99Å | 1.10Å | |
| C7 | N1 | doub | 1.26Å | 1.26Å | |
| C7 | O1 | sing | 1.36Å | 1.44Å | |
| C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 0.94Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 0.94Å | 1.08Å | |
| RH1 | N2 | sing | 2.32Å | 1.94Å | |
| RH1 | N1 | sing | 2.46Å | 1.90Å | |
| C21 | C58 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C62 | sing | 1.39Å | 1.40Å | Aromatic |
| C62 | C61 | doub | 1.39Å | 1.39Å | Aromatic |
| C62 | H62 | sing | 0.95Å | 1.08Å | |
| C61 | C60 | sing | 1.37Å | 1.40Å | Aromatic |
| C61 | H61 | sing | 0.94Å | 1.08Å | |
| C60 | C59 | doub | 1.37Å | 1.40Å | Aromatic |
| C60 | H60 | sing | 0.94Å | 1.08Å | |
| C59 | C58 | sing | 1.39Å | 1.40Å | Aromatic |
| C59 | H59 | sing | 0.94Å | 1.08Å | |
| C58 | H58 | sing | 0.94Å | 1.08Å | |
| C17 | C51 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C47 | doub | 1.39Å | 1.41Å | Aromatic |
| C51 | C50 | doub | 1.39Å | 1.40Å | Aromatic |
| C51 | H51 | sing | 0.94Å | 1.08Å | |
| C50 | C49 | sing | 1.37Å | 1.39Å | Aromatic |
| C50 | H50 | sing | 0.94Å | 1.08Å | |
| C49 | C48 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | H49 | sing | 0.94Å | 1.08Å | |
| C48 | C47 | sing | 1.39Å | 1.40Å | Aromatic |
| C48 | H48 | sing | 0.94Å | 1.08Å | |
| C47 | H47 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C21 | 105.3° | 114.1° |
| C12 | C13 | N2 | 102.9° | 103.1° |
| C12 | C13 | H13 | 109.1° | 108.3° |
| C13 | C12 | O2 | 106.2° | 104.7° |
| C13 | C12 | H121 | 110.3° | 111.2° |
| C13 | C12 | H122 | 110.3° | 111.0° |
| C21 | C13 | N2 | 119.1° | 113.8° |
| C21 | C13 | H13 | 109.8° | 108.6° |
| C13 | C21 | C58 | 122.0° | 120.2° |
| C13 | C21 | C62 | 118.9° | 121.7° |
| N2 | C13 | H13 | 109.9° | 108.7° |
| C13 | N2 | C11 | 109.3° | 107.3° |
| C13 | N2 | RH1 | 133.0° | 141.4° |
| O2 | C12 | H121 | 110.3° | 110.6° |
| O2 | C12 | H122 | 110.3° | 110.6° |
| C12 | O2 | C11 | 105.4° | 105.1° |
| H121 | C12 | H122 | 109.5° | 108.8° |
| O2 | C11 | N2 | 115.4° | 118.6° |
| O2 | C11 | C6 | 129.4° | 125.6° |
| N2 | C11 | C6 | 115.1° | 115.6° |
| C11 | N2 | RH1 | 117.7° | 111.2° |
| C11 | C6 | C1 | 107.2° | 107.9° |
| C11 | C6 | C5 | 130.1° | 133.2° |
| N1 | C9 | C17 | 109.7° | 115.2° |
| N1 | C9 | C8 | 102.7° | 100.7° |
| N1 | C9 | H9 | 110.9° | 108.8° |
| C9 | N1 | C7 | 112.8° | 106.1° |
| C9 | N1 | RH1 | 127.6° | 135.6° |
| C17 | C9 | C8 | 113.3° | 114.7° |
| C17 | C9 | H9 | 110.4° | 108.1° |
| C9 | C17 | C51 | 119.6° | 119.5° |
| C9 | C17 | C47 | 121.4° | 122.3° |
| C8 | C9 | H9 | 109.6° | 109.0° |
| C9 | C8 | O1 | 105.0° | 102.7° |
| C9 | C8 | H81 | 110.6° | 111.4° |
| C9 | C8 | H82 | 110.6° | 111.4° |
| C6 | C1 | RH1 | 121.5° | 122.5° |
| C6 | C1 | C2 | 120.0° | 123.1° |
| C1 | C6 | C5 | 122.7° | 118.6° |
| RH1 | C1 | C2 | 118.5° | 100.3° |
| C1 | RH1 | N2 | 78.6° | 69.3° |
| C1 | RH1 | N1 | 80.6° | 85.8° |
| C1 | C2 | C3 | 118.8° | 119.3° |
| C1 | C2 | C7 | 106.3° | 106.3° |
| C3 | C2 | C7 | 134.9° | 134.0° |
| C2 | C3 | C4 | 118.9° | 119.0° |
| C2 | C3 | H3 | 120.5° | 120.8° |
| C2 | C7 | N1 | 114.7° | 118.5° |
| C2 | C7 | O1 | 133.3° | 124.6° |
| C4 | C3 | H3 | 120.6° | 120.1° |
| C3 | C4 | C5 | 122.1° | 120.5° |
| C3 | C4 | H4 | 119.0° | 119.7° |
| O1 | C8 | H81 | 110.6° | 110.9° |
| O1 | C8 | H82 | 110.6° | 111.0° |
| C8 | O1 | C7 | 107.4° | 104.5° |
| H81 | C8 | H82 | 109.5° | 109.3° |
| N1 | C7 | O1 | 111.9° | 116.9° |
| C7 | N1 | RH1 | 119.5° | 73.3° |
| C5 | C4 | H4 | 119.0° | 119.8° |
| C4 | C5 | C6 | 117.5° | 119.2° |
| C4 | C5 | H5 | 121.3° | 120.0° |
| C6 | C5 | H5 | 121.3° | 120.7° |
| N2 | RH1 | N1 | 159.0° | 154.6° |
| C58 | C21 | C62 | 119.1° | 118.2° |
| C21 | C58 | C59 | 120.0° | 120.8° |
| C21 | C58 | H58 | 120.0° | 119.6° |
| C21 | C62 | C61 | 121.0° | 120.7° |
| C21 | C62 | H62 | 119.5° | 119.7° |
| C61 | C62 | H62 | 119.5° | 119.6° |
| C62 | C61 | C60 | 119.9° | 120.3° |
| C62 | C61 | H61 | 120.1° | 119.8° |
| C60 | C61 | H61 | 120.0° | 120.0° |
| C61 | C60 | C59 | 119.5° | 119.8° |
| C61 | C60 | H60 | 120.2° | 120.1° |
| C59 | C60 | H60 | 120.3° | 120.1° |
| C60 | C59 | C58 | 120.5° | 120.2° |
| C60 | C59 | H59 | 119.8° | 120.0° |
| C58 | C59 | H59 | 119.8° | 119.8° |
| C59 | C58 | H58 | 120.0° | 119.5° |
| C51 | C17 | C47 | 119.0° | 118.2° |
| C17 | C51 | C50 | 121.1° | 120.9° |
| C17 | C51 | H51 | 119.4° | 119.5° |
| C17 | C47 | C48 | 120.0° | 120.7° |
| C17 | C47 | H47 | 120.0° | 119.9° |
| C50 | C51 | H51 | 119.4° | 119.6° |
| C51 | C50 | C49 | 119.7° | 120.2° |
| C51 | C50 | H50 | 120.2° | 119.9° |
| C49 | C50 | H50 | 120.1° | 119.9° |
| C50 | C49 | C48 | 119.8° | 119.8° |
| C50 | C49 | H49 | 120.1° | 120.2° |
| C48 | C49 | H49 | 120.1° | 120.0° |
| C49 | C48 | C47 | 120.3° | 120.3° |
| C49 | C48 | H48 | 119.8° | 120.0° |
| C47 | C48 | H48 | 119.8° | 119.8° |
| C48 | C47 | H47 | 120.0° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C21 | N2 | 114.7° | 117.9° |
| C12 | C13 | C21 | H13 | 117.4° | 120.9° |
| C12 | C13 | N2 | H13 | 116.1° | 114.8° |
| C13 | C12 | O2 | H121 | 119.5° | 119.9° |
| C13 | C12 | O2 | H122 | 119.5° | 119.6° |
| C13 | C12 | H121 | H122 | 121.5° | 122.5° |
| C13 | C12 | O2 | C11 | 9.0° | 7.0° |
| C12 | C13 | N2 | C11 | 1.8° | 10.1° |
| C12 | C13 | N2 | RH1 | 179.1° | 165.5° |
| C12 | C13 | C21 | C58 | 49.9° | 101.5° |
| C12 | C13 | C21 | C62 | 127.8° | 77.6° |
| C21 | C13 | N2 | H13 | 127.9° | 121.1° |
| C21 | C13 | C12 | O2 | 118.6° | 134.2° |
| C21 | C13 | C12 | H121 | 121.9° | 14.8° |
| C21 | C13 | C12 | H122 | 0.8° | 106.5° |
| C21 | C13 | N2 | C11 | 114.1° | 134.3° |
| C21 | C13 | N2 | RH1 | 64.9° | 41.4° |
| C13 | C21 | C58 | C62 | 177.7° | 179.1° |
| C13 | C21 | C62 | C61 | 179.4° | 179.7° |
| C13 | C21 | C62 | H62 | 0.6° | 0.5° |
| C13 | C21 | C58 | C59 | 179.2° | 179.8° |
| C13 | C21 | C58 | H58 | 0.7° | 0.7° |
| N2 | C13 | C12 | O2 | 6.8° | 10.3° |
| N2 | C13 | C12 | H121 | 112.6° | 109.2° |
| N2 | C13 | C12 | H122 | 126.3° | 129.6° |
| C13 | N2 | C11 | O2 | 4.1° | 6.5° |
| C13 | N2 | C11 | RH1 | 179.2° | 177.1° |
| C13 | N2 | C11 | C6 | 178.5° | 177.7° |
| C13 | N2 | RH1 | C1 | 179.4° | 164.7° |
| C13 | N2 | RH1 | N1 | 173.9° | 152.5° |
| N2 | C13 | C21 | C58 | 64.7° | 140.6° |
| N2 | C13 | C21 | C62 | 117.6° | 40.3° |
| H13 | C13 | C12 | O2 | 123.5° | 104.8° |
| H13 | C13 | C12 | H121 | 4.0° | 135.8° |
| H13 | C13 | C12 | H122 | 117.0° | 14.6° |
| H13 | C13 | N2 | C11 | 118.0° | 104.6° |
| H13 | C13 | N2 | RH1 | 63.0° | 79.7° |
| H13 | C13 | C21 | C58 | 167.3° | 19.4° |
| H13 | C13 | C21 | C62 | 10.4° | 161.5° |
| O2 | C12 | H121 | H122 | 121.6° | 121.6° |
| C12 | O2 | C11 | N2 | 8.7° | 0.6° |
| C12 | O2 | C11 | C6 | 174.4° | 174.7° |
| H121 | C12 | O2 | C11 | 110.5° | 112.9° |
| H122 | C12 | O2 | C11 | 128.4° | 126.6° |
| O2 | C11 | N2 | C6 | 177.4° | 175.8° |
| O2 | C11 | C6 | C1 | 175.2° | 166.0° |
| O2 | C11 | C6 | C5 | 5.4° | 19.4° |
| O2 | C11 | N2 | RH1 | 175.1° | 170.5° |
| N2 | C11 | C6 | C1 | 1.7° | 18.6° |
| C11 | N2 | RH1 | C1 | 1.6° | 19.8° |
| N2 | C11 | C6 | C5 | 177.7° | 156.0° |
| C11 | N2 | RH1 | N1 | 5.1° | 32.0° |
| C11 | C6 | C1 | C5 | 179.4° | 175.5° |
| C11 | C6 | C1 | RH1 | 0.4° | 42.5° |
| C11 | C6 | C1 | C2 | 180.0° | 174.4° |
| C11 | C6 | C5 | C4 | 179.8° | 176.3° |
| C11 | C6 | C5 | H5 | 0.2° | 5.6° |
| C6 | C11 | N2 | RH1 | 2.3° | 5.2° |
| N1 | C9 | C17 | C8 | 114.1° | 116.3° |
| N1 | C9 | C17 | H9 | 122.5° | 122.0° |
| N1 | C9 | C8 | H9 | 118.0° | 114.4° |
| C9 | N1 | RH1 | C1 | 175.2° | 123.9° |
| C9 | N1 | C7 | C2 | 174.2° | 159.0° |
| N1 | C9 | C8 | O1 | 0.8° | 26.3° |
| N1 | C9 | C8 | H81 | 118.4° | 92.5° |
| N1 | C9 | C8 | H82 | 120.1° | 145.2° |
| C9 | N1 | C7 | RH1 | 179.3° | 133.6° |
| C9 | N1 | C7 | O1 | 4.4° | 22.3° |
| C9 | N1 | RH1 | N2 | 168.5° | 112.4° |
| N1 | C9 | C17 | C51 | 141.3° | 151.8° |
| N1 | C9 | C17 | C47 | 37.3° | 28.3° |
| C17 | C9 | C8 | H9 | 123.8° | 121.3° |
| C17 | C9 | C8 | O1 | 117.4° | 150.6° |
| C17 | C9 | C8 | H81 | 123.4° | 31.9° |
| C17 | C9 | C8 | H82 | 1.9° | 90.5° |
| C17 | C9 | N1 | C7 | 122.9° | 153.4° |
| C17 | C9 | N1 | RH1 | 56.3° | 71.0° |
| C9 | C17 | C51 | C47 | 178.6° | 180.0° |
| C9 | C17 | C51 | C50 | 179.1° | 179.9° |
| C9 | C17 | C51 | H51 | 1.0° | 0.0° |
| C9 | C17 | C47 | C48 | 178.4° | 179.9° |
| C9 | C17 | C47 | H47 | 1.6° | 0.1° |
| C9 | C8 | O1 | H81 | 119.3° | 119.1° |
| C9 | C8 | O1 | H82 | 119.3° | 119.1° |
| C9 | C8 | H81 | H82 | 122.1° | 123.5° |
| C8 | C9 | N1 | C7 | 2.2° | 29.4° |
| C9 | C8 | O1 | C7 | 3.1° | 15.4° |
| C8 | C9 | N1 | RH1 | 177.0° | 53.0° |
| C8 | C9 | C17 | C51 | 104.7° | 91.9° |
| C8 | C9 | C17 | C47 | 76.8° | 88.0° |
| H9 | C9 | C8 | O1 | 118.8° | 88.1° |
| H9 | C9 | C8 | H81 | 0.5° | 153.1° |
| H9 | C9 | C8 | H82 | 121.9° | 30.8° |
| H9 | C9 | N1 | C7 | 114.9° | 85.0° |
| H9 | C9 | N1 | RH1 | 65.9° | 167.4° |
| H9 | C9 | C17 | C51 | 18.7° | 29.8° |
| H9 | C9 | C17 | C47 | 159.8° | 150.2° |
| C6 | C1 | RH1 | C2 | 179.6° | 140.7° |
| C6 | C1 | C2 | C3 | 0.5° | 4.7° |
| C6 | C1 | C2 | C7 | 179.3° | 178.4° |
| C1 | C6 | C5 | C4 | 0.5° | 2.1° |
| C1 | C6 | C5 | H5 | 179.6° | 179.8° |
| C6 | C1 | RH1 | N2 | 0.5° | 34.5° |
| C6 | C1 | RH1 | N1 | 177.1° | 150.7° |
| RH1 | C1 | C2 | C3 | 180.0° | 145.1° |
| RH1 | C1 | C2 | C7 | 1.1° | 41.2° |
| C1 | RH1 | N1 | C7 | 5.6° | 27.7° |
| RH1 | C1 | C6 | C5 | 179.0° | 133.1° |
| C1 | RH1 | N2 | N1 | 6.7° | 12.3° |
| C1 | C2 | C3 | C7 | 178.4° | 171.6° |
| C1 | C2 | C3 | C4 | 1.5° | 5.1° |
| C1 | C2 | C3 | H3 | 178.5° | 177.1° |
| C1 | C2 | C7 | N1 | 3.3° | 99.0° |
| C1 | C2 | C7 | O1 | 178.5° | 79.5° |
| C2 | C1 | C6 | C5 | 0.5° | 1.1° |
| C2 | C1 | RH1 | N2 | 179.1° | 175.2° |
| C2 | C1 | RH1 | N1 | 3.4° | 10.0° |
| C2 | C3 | C4 | H3 | 180.0° | 177.8° |
| C3 | C2 | C7 | N1 | 175.3° | 88.6° |
| C3 | C2 | C7 | O1 | 3.0° | 92.8° |
| C2 | C3 | C4 | C5 | 1.6° | 2.0° |
| C2 | C3 | C4 | H4 | 178.4° | 178.1° |
| C7 | C2 | C3 | C4 | 179.9° | 176.7° |
| C7 | C2 | C3 | H3 | 0.1° | 5.6° |
| C2 | C7 | O1 | C8 | 173.5° | 177.5° |
| C2 | C7 | N1 | O1 | 178.6° | 178.7° |
| C2 | C7 | N1 | RH1 | 6.5° | 67.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 1.6° |
| C3 | C4 | C5 | H5 | 179.3° | 179.7° |
| H3 | C3 | C4 | C5 | 178.4° | 179.8° |
| H3 | C3 | C4 | H4 | 1.6° | 0.3° |
| O1 | C8 | H81 | H82 | 122.0° | 122.8° |
| C8 | O1 | C7 | N1 | 4.8° | 3.9° |
| H81 | C8 | O1 | C7 | 116.2° | 103.7° |
| H82 | C8 | O1 | C7 | 122.4° | 134.5° |
| C7 | N1 | RH1 | N2 | 12.3° | 16.2° |
| O1 | C7 | N1 | RH1 | 174.9° | 111.2° |
| C4 | C5 | C6 | H5 | 180.0° | 178.2° |
| H4 | C4 | C5 | C6 | 179.4° | 178.3° |
| H4 | C4 | C5 | H5 | 0.7° | 0.2° |
| C58 | C21 | C62 | C61 | 1.6° | 0.6° |
| C58 | C21 | C62 | H62 | 178.4° | 179.6° |
| C21 | C58 | C59 | C60 | 0.9° | 0.4° |
| C21 | C58 | C59 | H58 | 180.0° | 179.5° |
| C21 | C58 | C59 | H59 | 179.1° | 179.7° |
| C21 | C62 | C61 | H62 | 180.0° | 179.8° |
| C21 | C62 | C61 | C60 | 0.9° | 0.3° |
| C21 | C62 | C61 | H61 | 179.0° | 179.7° |
| C62 | C21 | C58 | C59 | 1.5° | 0.7° |
| C62 | C21 | C58 | H58 | 178.4° | 179.8° |
| C62 | C61 | C60 | H61 | 180.0° | 179.9° |
| C62 | C61 | C60 | C59 | 0.3° | 0.1° |
| C62 | C61 | C60 | H60 | 179.7° | 180.0° |
| H62 | C62 | C61 | C60 | 179.0° | 179.9° |
| H62 | C62 | C61 | H61 | 1.0° | 0.0° |
| C61 | C60 | C59 | H60 | 180.0° | 179.9° |
| C61 | C60 | C59 | C58 | 0.2° | 0.1° |
| C61 | C60 | C59 | H59 | 179.8° | 180.0° |
| H61 | C61 | C60 | C59 | 179.7° | 180.0° |
| H61 | C61 | C60 | H60 | 0.3° | 0.0° |
| C60 | C59 | C58 | H59 | 180.0° | 179.8° |
| C60 | C59 | C58 | H58 | 179.1° | 179.9° |
| H60 | C60 | C59 | C58 | 179.7° | 179.9° |
| H60 | C60 | C59 | H59 | 0.2° | 0.1° |
| H59 | C59 | C58 | H58 | 0.9° | 0.2° |
| C17 | C51 | C50 | H51 | 180.0° | 179.9° |
| C17 | C51 | C50 | C49 | 0.7° | 0.1° |
| C17 | C51 | C50 | H50 | 179.3° | 180.0° |
| C51 | C17 | C47 | C48 | 0.2° | 0.1° |
| C51 | C17 | C47 | H47 | 179.8° | 179.9° |
| C47 | C17 | C51 | C50 | 0.5° | 0.1° |
| C47 | C17 | C51 | H51 | 179.6° | 180.0° |
| C17 | C47 | C48 | C49 | 0.5° | 0.1° |
| C17 | C47 | C48 | H47 | 180.0° | 180.0° |
| C17 | C47 | C48 | H48 | 179.5° | 180.0° |
| C51 | C50 | C49 | H50 | 180.0° | 180.0° |
| C51 | C50 | C49 | C48 | 0.3° | 0.0° |
| C51 | C50 | C49 | H49 | 179.7° | 180.0° |
| H51 | C51 | C50 | C49 | 179.3° | 179.9° |
| H51 | C51 | C50 | H50 | 0.7° | 0.1° |
| C50 | C49 | C48 | H49 | 180.0° | 180.0° |
| C50 | C49 | C48 | C47 | 0.3° | 0.1° |
| C50 | C49 | C48 | H48 | 179.7° | 180.0° |
| H50 | C50 | C49 | C48 | 179.6° | 180.0° |
| H50 | C50 | C49 | H49 | 0.3° | 0.0° |
| C49 | C48 | C47 | H48 | 180.0° | 179.9° |
| C49 | C48 | C47 | H47 | 179.4° | 179.9° |
| H49 | C49 | C48 | C47 | 179.7° | 179.9° |
| H49 | C49 | C48 | H48 | 0.3° | 0.0° |
| H48 | C48 | C47 | H47 | 0.5° | 0.0° |
