H71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C96 | C95 | sing | 1.53Å | 1.53Å | |
| C96 | H961 | sing | 1.09Å | 1.10Å | |
| C96 | H962 | sing | 1.09Å | 1.10Å | |
| C96 | H963 | sing | 1.09Å | 1.10Å | |
| C95 | C97 | sing | 1.53Å | 1.53Å | |
| C95 | N94 | sing | 1.47Å | 1.47Å | |
| C95 | H95 | sing | 1.09Å | 1.10Å | |
| C97 | H971 | sing | 1.09Å | 1.10Å | |
| C97 | H972 | sing | 1.09Å | 1.10Å | |
| C97 | H973 | sing | 1.09Å | 1.10Å | |
| N94 | C93 | sing | 1.47Å | 1.47Å | |
| N94 | HN94 | sing | 1.01Å | 1.00Å | |
| C93 | C92 | sing | 1.53Å | 1.53Å | |
| C93 | H931 | sing | 1.09Å | 1.10Å | |
| C93 | H932 | sing | 1.09Å | 1.10Å | |
| C92 | C91 | sing | 1.53Å | 1.53Å | |
| C92 | H921 | sing | 1.09Å | 1.10Å | |
| C92 | H922 | sing | 1.09Å | 1.10Å | |
| C91 | N9 | sing | 1.47Å | 1.47Å | |
| C91 | H911 | sing | 1.09Å | 1.10Å | |
| C91 | H912 | sing | 1.09Å | 1.10Å | |
| N9 | C4 | sing | 1.38Å | 1.34Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.33Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| C5 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.75Å | |
| S | C1' | sing | 1.76Å | 1.75Å | |
| C1' | C6' | sing | 1.39Å | 1.39Å | Aromatic |
| C1' | C2' | doub | 1.39Å | 1.40Å | Aromatic |
| C6' | C5' | doub | 1.38Å | 1.38Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C5' | O3' | sing | 1.37Å | 1.36Å | |
| C5' | C4' | sing | 1.39Å | 1.40Å | Aromatic |
| O3' | C'2 | sing | 1.44Å | 1.43Å | |
| C'2 | O1' | sing | 1.44Å | 1.43Å | |
| C'2 | H'21 | sing | 1.09Å | 1.10Å | |
| C'2 | H'22 | sing | 1.09Å | 1.10Å | |
| O1' | C4' | sing | 1.37Å | 1.36Å | |
| C4' | C3' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | C2' | sing | 1.38Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C2' | I | sing | 2.09Å | 2.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C95 | C96 | H961 | 109.4° | 109.4° |
| C95 | C96 | H962 | 109.5° | 109.5° |
| C95 | C96 | H963 | 109.5° | 109.5° |
| C96 | C95 | C97 | 110.8° | 109.4° |
| C96 | C95 | N94 | 109.7° | 109.5° |
| C96 | C95 | H95 | 108.5° | 109.4° |
| H961 | C96 | H962 | 109.5° | 109.5° |
| H961 | C96 | H963 | 109.4° | 109.5° |
| H962 | C96 | H963 | 109.5° | 109.5° |
| C97 | C95 | N94 | 109.8° | 109.5° |
| C97 | C95 | H95 | 108.5° | 109.5° |
| C95 | C97 | H971 | 109.5° | 109.5° |
| C95 | C97 | H972 | 109.5° | 109.4° |
| C95 | C97 | H973 | 109.5° | 109.5° |
| N94 | C95 | H95 | 109.6° | 109.5° |
| C95 | N94 | C93 | 109.9° | 106.7° |
| C95 | N94 | HN94 | 109.3° | 106.7° |
| H971 | C97 | H972 | 109.5° | 109.4° |
| H971 | C97 | H973 | 109.4° | 109.5° |
| H972 | C97 | H973 | 109.5° | 109.5° |
| C93 | N94 | HN94 | 109.3° | 106.8° |
| N94 | C93 | C92 | 110.2° | 109.5° |
| N94 | C93 | H931 | 109.1° | 109.5° |
| N94 | C93 | H932 | 109.2° | 109.4° |
| C92 | C93 | H931 | 109.0° | 109.5° |
| C92 | C93 | H932 | 109.2° | 109.4° |
| C93 | C92 | C91 | 110.2° | 109.5° |
| C93 | C92 | H921 | 109.1° | 109.5° |
| C93 | C92 | H922 | 109.3° | 109.4° |
| H931 | C93 | H932 | 110.1° | 109.4° |
| C91 | C92 | H921 | 109.1° | 109.4° |
| C91 | C92 | H922 | 109.2° | 109.5° |
| C92 | C91 | N9 | 111.0° | 109.5° |
| C92 | C91 | H911 | 108.6° | 109.5° |
| C92 | C91 | H912 | 109.0° | 109.5° |
| H921 | C92 | H922 | 110.0° | 109.5° |
| N9 | C91 | H911 | 108.6° | 109.5° |
| N9 | C91 | H912 | 109.0° | 109.4° |
| C91 | N9 | C4 | 126.5° | 126.3° |
| C91 | N9 | C8 | 124.8° | 126.3° |
| H911 | C91 | H912 | 110.7° | 109.5° |
| C4 | N9 | C8 | 108.7° | 107.4° |
| N9 | C4 | N3 | 134.2° | 134.7° |
| N9 | C4 | C5 | 105.9° | 106.2° |
| N9 | C8 | N7 | 110.2° | 109.7° |
| N9 | C8 | S | 124.2° | 125.1° |
| N3 | C4 | C5 | 119.9° | 119.1° |
| C4 | N3 | C2 | 120.4° | 120.7° |
| C4 | C5 | C6 | 118.1° | 118.2° |
| C4 | C5 | N7 | 108.4° | 107.3° |
| N3 | C2 | N1 | 121.6° | 122.4° |
| N3 | C2 | H2 | 119.2° | 118.8° |
| N1 | C2 | H2 | 119.2° | 118.8° |
| C2 | N1 | C6 | 121.0° | 121.2° |
| N1 | C6 | N6 | 120.1° | 120.8° |
| N1 | C6 | C5 | 119.0° | 118.5° |
| N6 | C6 | C5 | 120.9° | 120.8° |
| C6 | N6 | HN61 | 109.5° | 120.0° |
| C6 | N6 | HN62 | 109.5° | 120.0° |
| C6 | C5 | N7 | 133.5° | 134.5° |
| HN61 | N6 | HN62 | 109.4° | 119.9° |
| C5 | N7 | C8 | 106.7° | 109.4° |
| N7 | C8 | S | 125.5° | 125.2° |
| C8 | S | C1' | 100.7° | 100.0° |
| S | C1' | C6' | 119.8° | 120.0° |
| S | C1' | C2' | 120.4° | 120.0° |
| C6' | C1' | C2' | 119.8° | 120.0° |
| C1' | C6' | C5' | 120.4° | 120.0° |
| C1' | C6' | H6' | 119.8° | 120.0° |
| C1' | C2' | C3' | 119.7° | 120.0° |
| C1' | C2' | I | 120.4° | 120.0° |
| C5' | C6' | H6' | 119.8° | 120.0° |
| C6' | C5' | O3' | 132.6° | 131.5° |
| C6' | C5' | C4' | 120.0° | 119.9° |
| O3' | C5' | C4' | 107.4° | 108.6° |
| C5' | O3' | C'2 | 102.6° | 105.5° |
| C5' | C4' | O1' | 107.5° | 108.6° |
| C5' | C4' | C3' | 119.8° | 120.0° |
| O3' | C'2 | O1' | 101.1° | 103.7° |
| O3' | C'2 | H'21 | 114.1° | 110.6° |
| O3' | C'2 | H'22 | 112.3° | 110.6° |
| O1' | C'2 | H'21 | 114.1° | 110.6° |
| O1' | C'2 | H'22 | 112.4° | 110.6° |
| C'2 | O1' | C4' | 102.7° | 105.5° |
| H'21 | C'2 | H'22 | 103.2° | 110.7° |
| O1' | C4' | C3' | 132.7° | 131.5° |
| C4' | C3' | C2' | 120.4° | 120.1° |
| C4' | C3' | H3' | 119.8° | 119.9° |
| C2' | C3' | H3' | 119.8° | 120.0° |
| C3' | C2' | I | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C95 | C96 | H961 | H962 | 120.0° | 120.0° |
| C95 | C96 | H961 | H963 | 120.0° | 120.0° |
| C95 | C96 | H962 | H963 | 120.0° | 120.1° |
| C96 | C95 | C97 | N94 | 121.3° | 120.0° |
| C96 | C95 | C97 | H95 | 119.0° | 119.9° |
| C96 | C95 | N94 | H95 | 119.0° | 120.0° |
| C96 | C95 | C97 | H971 | 137.0° | 60.0° |
| C96 | C95 | C97 | H972 | 103.0° | 180.0° |
| C96 | C95 | C97 | H973 | 17.0° | 60.0° |
| C96 | C95 | N94 | C93 | 65.3° | 155.0° |
| C96 | C95 | N94 | HN94 | 54.7° | 91.2° |
| H961 | C96 | H962 | H963 | 120.0° | 120.0° |
| H961 | C96 | C95 | C97 | 80.2° | 60.0° |
| H961 | C96 | C95 | N94 | 158.4° | 180.0° |
| H961 | C96 | C95 | H95 | 38.8° | 60.0° |
| H962 | C96 | C95 | C97 | 39.8° | 180.0° |
| H962 | C96 | C95 | N94 | 81.6° | 60.1° |
| H962 | C96 | C95 | H95 | 158.8° | 60.0° |
| H963 | C96 | C95 | C97 | 159.8° | 60.0° |
| H963 | C96 | C95 | N94 | 38.5° | 60.0° |
| H963 | C96 | C95 | H95 | 81.2° | 180.0° |
| C97 | C95 | N94 | H95 | 119.0° | 120.1° |
| C95 | C97 | H971 | H972 | 120.0° | 120.0° |
| C95 | C97 | H971 | H973 | 120.0° | 120.1° |
| C95 | C97 | H972 | H973 | 120.0° | 120.0° |
| C97 | C95 | N94 | C93 | 56.6° | 85.1° |
| C97 | C95 | N94 | HN94 | 176.6° | 28.8° |
| N94 | C95 | C97 | H971 | 101.7° | 60.0° |
| N94 | C95 | C97 | H972 | 18.3° | 60.0° |
| N94 | C95 | C97 | H973 | 138.3° | 180.0° |
| C95 | N94 | C93 | HN94 | 120.0° | 113.8° |
| C95 | N94 | C93 | C92 | 166.3° | 180.0° |
| C95 | N94 | C93 | H931 | 46.6° | 59.9° |
| C95 | N94 | C93 | H932 | 73.7° | 60.0° |
| H95 | C95 | C97 | H971 | 17.9° | 180.0° |
| H95 | C95 | C97 | H972 | 137.9° | 60.1° |
| H95 | C95 | C97 | H973 | 102.0° | 59.9° |
| H95 | C95 | N94 | C93 | 175.6° | 35.0° |
| H95 | C95 | N94 | HN94 | 64.4° | 148.8° |
| H971 | C97 | H972 | H973 | 120.0° | 120.0° |
| N94 | C93 | C92 | H931 | 119.7° | 120.1° |
| N94 | C93 | C92 | H932 | 120.0° | 119.9° |
| N94 | C93 | H931 | H932 | 119.8° | 119.9° |
| N94 | C93 | C92 | C91 | 174.7° | 180.0° |
| N94 | C93 | C92 | H921 | 65.6° | 60.0° |
| N94 | C93 | C92 | H922 | 54.7° | 60.1° |
| HN94 | N94 | C93 | C92 | 46.3° | 66.2° |
| HN94 | N94 | C93 | H931 | 73.4° | 173.8° |
| HN94 | N94 | C93 | H932 | 166.3° | 53.8° |
| C92 | C93 | H931 | H932 | 119.8° | 120.0° |
| C93 | C92 | C91 | H921 | 119.7° | 120.1° |
| C93 | C92 | C91 | H922 | 120.0° | 120.0° |
| C93 | C92 | H921 | H922 | 119.9° | 120.0° |
| C93 | C92 | C91 | N9 | 70.5° | 180.0° |
| C93 | C92 | C91 | H911 | 170.1° | 60.0° |
| C93 | C92 | C91 | H912 | 49.5° | 60.0° |
| H931 | C93 | C92 | C91 | 55.0° | 59.9° |
| H931 | C93 | C92 | H921 | 174.7° | 180.0° |
| H931 | C93 | C92 | H922 | 65.0° | 60.0° |
| H932 | C93 | C92 | C91 | 65.3° | 60.0° |
| H932 | C93 | C92 | H921 | 54.4° | 60.0° |
| H932 | C93 | C92 | H922 | 174.7° | 180.0° |
| C91 | C92 | H921 | H922 | 119.8° | 120.0° |
| C92 | C91 | N9 | H911 | 119.4° | 120.0° |
| C92 | C91 | N9 | H912 | 120.0° | 120.0° |
| C92 | C91 | H911 | H912 | 119.6° | 120.0° |
| C92 | C91 | N9 | C4 | 88.9° | 90.3° |
| C92 | C91 | N9 | C8 | 93.6° | 90.0° |
| H921 | C92 | C91 | N9 | 49.2° | 60.0° |
| H921 | C92 | C91 | H911 | 70.2° | 180.0° |
| H921 | C92 | C91 | H912 | 169.2° | 60.0° |
| H922 | C92 | C91 | N9 | 169.4° | 60.0° |
| H922 | C92 | C91 | H911 | 50.1° | 60.0° |
| H922 | C92 | C91 | H912 | 70.6° | 180.0° |
| N9 | C91 | H911 | H912 | 119.6° | 120.0° |
| C91 | N9 | C4 | C8 | 177.8° | 179.7° |
| C91 | N9 | C4 | N3 | 2.8° | 0.8° |
| C91 | N9 | C4 | C5 | 177.7° | 179.9° |
| C91 | N9 | C8 | N7 | 177.8° | 180.0° |
| C91 | N9 | C8 | S | 1.6° | 0.0° |
| H911 | C91 | N9 | C4 | 151.8° | 149.7° |
| H911 | C91 | N9 | C8 | 25.7° | 29.9° |
| H912 | C91 | N9 | C4 | 31.1° | 29.7° |
| H912 | C91 | N9 | C8 | 146.4° | 149.9° |
| N9 | C4 | N3 | C5 | 179.4° | 179.0° |
| N9 | C4 | N3 | C2 | 179.4° | 179.6° |
| N9 | C4 | C5 | C6 | 179.6° | 179.8° |
| N9 | C4 | C5 | N7 | 0.1° | 0.4° |
| C4 | N9 | C8 | N7 | 0.1° | 0.3° |
| C4 | N9 | C8 | S | 179.4° | 179.7° |
| C8 | N9 | C4 | N3 | 179.3° | 179.5° |
| C8 | N9 | C4 | C5 | 0.1° | 0.4° |
| N9 | C8 | N7 | C5 | 0.1° | 0.0° |
| N9 | C8 | N7 | S | 179.3° | 180.0° |
| N9 | C8 | S | C1' | 73.6° | 174.9° |
| C4 | N3 | C2 | N1 | 0.1° | 0.3° |
| C4 | N3 | C2 | H2 | 179.9° | 179.8° |
| N3 | C4 | C5 | C6 | 0.0° | 0.5° |
| N3 | C4 | C5 | N7 | 179.5° | 179.7° |
| C5 | C4 | N3 | C2 | 0.0° | 0.6° |
| C4 | C5 | C6 | N1 | 0.0° | 0.2° |
| C4 | C5 | C6 | N6 | 179.3° | 179.7° |
| C4 | C5 | C6 | N7 | 179.4° | 179.7° |
| C4 | C5 | N7 | C8 | 0.0° | 0.2° |
| N3 | C2 | N1 | H2 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | N1 | C6 | N6 | 179.2° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| H2 | C2 | N1 | C6 | 179.9° | 179.9° |
| N1 | C6 | N6 | C5 | 179.3° | 179.9° |
| N1 | C6 | N6 | HN61 | 128.8° | 179.9° |
| N1 | C6 | N6 | HN62 | 8.8° | 0.0° |
| N1 | C6 | C5 | N7 | 179.4° | 180.0° |
| C6 | N6 | HN61 | HN62 | 120.0° | 179.9° |
| N6 | C6 | C5 | N7 | 0.1° | 0.0° |
| C5 | C6 | N6 | HN61 | 51.9° | 0.0° |
| C5 | C6 | N6 | HN62 | 171.9° | 179.9° |
| C6 | C5 | N7 | C8 | 179.4° | 180.0° |
| C5 | N7 | C8 | S | 179.4° | 180.0° |
| N7 | C8 | S | C1' | 105.6° | 5.2° |
| C8 | S | C1' | C6' | 45.0° | 103.5° |
| C8 | S | C1' | C2' | 136.2° | 76.8° |
| S | C1' | C6' | C2' | 178.8° | 179.7° |
| S | C1' | C6' | C5' | 178.6° | 180.0° |
| S | C1' | C6' | H6' | 1.4° | 0.1° |
| S | C1' | C2' | C3' | 178.5° | 179.7° |
| S | C1' | C2' | I | 2.5° | 0.3° |
| C1' | C6' | C5' | H6' | 180.0° | 179.9° |
| C1' | C6' | C5' | O3' | 178.6° | 180.0° |
| C1' | C6' | C5' | C4' | 0.1° | 0.0° |
| C6' | C1' | C2' | C3' | 0.3° | 0.6° |
| C6' | C1' | C2' | I | 178.7° | 180.0° |
| C2' | C1' | C6' | C5' | 0.2° | 0.3° |
| C2' | C1' | C6' | H6' | 179.8° | 179.8° |
| C1' | C2' | C3' | C4' | 0.1° | 0.6° |
| C1' | C2' | C3' | I | 179.0° | 179.4° |
| C1' | C2' | C3' | H3' | 179.9° | 179.7° |
| C6' | C5' | O3' | C4' | 178.6° | 180.0° |
| C6' | C5' | O3' | C'2 | 152.3° | 162.7° |
| C6' | C5' | C4' | O1' | 178.1° | 180.0° |
| C6' | C5' | C4' | C3' | 0.3° | 0.0° |
| H6' | C6' | C5' | O3' | 1.5° | 0.1° |
| H6' | C6' | C5' | C4' | 179.9° | 179.9° |
| C5' | O3' | C'2 | O1' | 41.0° | 27.2° |
| C5' | O3' | C'2 | H'21 | 163.9° | 91.4° |
| C5' | O3' | C'2 | H'22 | 79.0° | 145.7° |
| O3' | C5' | C4' | O1' | 0.7° | 0.0° |
| O3' | C5' | C4' | C3' | 179.1° | 180.0° |
| C4' | C5' | O3' | C'2 | 26.3° | 17.3° |
| C5' | C4' | O1' | C'2 | 25.2° | 17.3° |
| C5' | C4' | O1' | C3' | 178.1° | 180.0° |
| C5' | C4' | C3' | C2' | 0.2° | 0.3° |
| C5' | C4' | C3' | H3' | 179.8° | 179.9° |
| O3' | C'2 | O1' | H'21 | 123.0° | 118.5° |
| O3' | C'2 | O1' | H'22 | 120.0° | 118.5° |
| O3' | C'2 | H'21 | H'22 | 122.2° | 122.8° |
| O3' | C'2 | O1' | C4' | 40.6° | 27.2° |
| O1' | C'2 | H'21 | H'22 | 122.2° | 122.9° |
| C'2 | O1' | C4' | C3' | 152.9° | 162.7° |
| H'21 | C'2 | O1' | C4' | 163.5° | 91.4° |
| H'22 | C'2 | O1' | C4' | 79.4° | 145.7° |
| O1' | C4' | C3' | C2' | 177.7° | 179.7° |
| O1' | C4' | C3' | H3' | 2.3° | 0.0° |
| C4' | C3' | C2' | H3' | 180.0° | 179.6° |
| C4' | C3' | C2' | I | 178.9° | 180.0° |
| H3' | C3' | C2' | I | 1.1° | 0.4° |
