R22
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1' | C2' | sing | 1.39Å | 1.43Å | Aromatic |
| C1' | C6' | doub | 1.39Å | 1.44Å | Aromatic |
| C1' | O7' | sing | 1.36Å | 1.42Å | |
| C2' | C3' | doub | 1.38Å | 1.42Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | sing | 1.38Å | 1.43Å | Aromatic |
| C3' | C8' | sing | 1.51Å | 1.51Å | |
| C4' | C5' | doub | 1.38Å | 1.43Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | sing | 1.38Å | 1.41Å | Aromatic |
| C5' | C9' | sing | 1.51Å | 1.50Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| O7' | C4 | sing | 1.36Å | 1.40Å | |
| C8' | H8'1 | sing | 1.09Å | 1.11Å | |
| C8' | H8'2 | sing | 1.09Å | 1.11Å | |
| C8' | H8'3 | sing | 1.09Å | 1.11Å | |
| C9' | H9'1 | sing | 1.09Å | 1.12Å | |
| C9' | H9'2 | sing | 1.09Å | 1.12Å | |
| C9' | H9'3 | sing | 1.09Å | 1.12Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.36Å | 1.41Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | sing | 1.40Å | 1.50Å | Aromatic |
| C2 | O8 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | I9 | sing | 2.09Å | 2.02Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C10 | S11 | sing | 1.81Å | 1.83Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| S11 | C12 | sing | 1.81Å | 1.78Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | O14 | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | C17 | doub | 1.35Å | 1.36Å | Aromatic |
| O14 | C15 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | C1' | C6' | 118.3° | 119.9° |
| C2' | C1' | O7' | 116.7° | 120.1° |
| C1' | C2' | C3' | 121.0° | 120.0° |
| C1' | C2' | H2' | 119.9° | 120.0° |
| C6' | C1' | O7' | 125.0° | 120.1° |
| C1' | C6' | C5' | 120.9° | 119.9° |
| C1' | C6' | H6' | 120.6° | 120.0° |
| C1' | O7' | C4 | 118.5° | 106.8° |
| C3' | C2' | H2' | 119.1° | 120.1° |
| C2' | C3' | C4' | 119.8° | 120.1° |
| C2' | C3' | C8' | 119.5° | 120.0° |
| C4' | C3' | C8' | 120.7° | 120.0° |
| C3' | C4' | C5' | 120.0° | 120.1° |
| C3' | C4' | H4' | 120.1° | 119.9° |
| C3' | C8' | H8'1 | 108.6° | 109.5° |
| C3' | C8' | H8'2 | 119.5° | 109.4° |
| C3' | C8' | H8'3 | 108.6° | 109.4° |
| C5' | C4' | H4' | 119.9° | 119.9° |
| C4' | C5' | C6' | 120.1° | 120.1° |
| C4' | C5' | C9' | 120.0° | 120.0° |
| C6' | C5' | C9' | 120.0° | 119.9° |
| C5' | C6' | H6' | 118.5° | 120.1° |
| C5' | C9' | H9'1 | 108.4° | 109.5° |
| C5' | C9' | H9'2 | 120.0° | 109.5° |
| C5' | C9' | H9'3 | 108.5° | 109.5° |
| O7' | C4 | C3 | 120.6° | 120.5° |
| O7' | C4 | C5 | 116.9° | 120.5° |
| H8'1 | C8' | H8'2 | 108.6° | 109.5° |
| H8'1 | C8' | H8'3 | 101.4° | 109.5° |
| H8'2 | C8' | H8'3 | 108.6° | 109.5° |
| H9'1 | C9' | H9'2 | 108.5° | 109.5° |
| H9'1 | C9' | H9'3 | 101.5° | 109.5° |
| H9'2 | C9' | H9'3 | 108.4° | 109.4° |
| C2 | N1 | C6 | 123.5° | 121.1° |
| C2 | N1 | HN1 | 116.4° | 119.5° |
| N1 | C2 | C3 | 115.4° | 120.2° |
| N1 | C2 | O8 | 116.7° | 120.0° |
| C6 | N1 | HN1 | 120.1° | 119.4° |
| N1 | C6 | C5 | 120.9° | 120.8° |
| N1 | C6 | C7 | 111.9° | 119.6° |
| C3 | C2 | O8 | 127.9° | 119.9° |
| C2 | C3 | C4 | 118.6° | 119.1° |
| C2 | C3 | I9 | 120.1° | 120.5° |
| C4 | C3 | I9 | 121.3° | 120.4° |
| C3 | C4 | C5 | 122.5° | 119.0° |
| C4 | C5 | C6 | 119.1° | 119.8° |
| C4 | C5 | C10 | 123.9° | 120.1° |
| C6 | C5 | C10 | 117.1° | 120.0° |
| C5 | C6 | C7 | 127.2° | 119.6° |
| C5 | C10 | S11 | 121.6° | 109.4° |
| C5 | C10 | H101 | 107.9° | 109.5° |
| C5 | C10 | H102 | 107.9° | 109.5° |
| C6 | C7 | H71 | 111.3° | 109.5° |
| C6 | C7 | H72 | 111.9° | 109.5° |
| C6 | C7 | H73 | 111.3° | 109.5° |
| H71 | C7 | H72 | 111.3° | 109.4° |
| H71 | C7 | H73 | 99.0° | 109.4° |
| H72 | C7 | H73 | 111.3° | 109.4° |
| S11 | C10 | H101 | 107.9° | 109.4° |
| S11 | C10 | H102 | 107.9° | 109.5° |
| C10 | S11 | C12 | 106.2° | 100.0° |
| H101 | C10 | H102 | 102.0° | 109.5° |
| S11 | C12 | C13 | 111.0° | 109.4° |
| S11 | C12 | H121 | 111.6° | 109.5° |
| S11 | C12 | H122 | 111.6° | 109.4° |
| C13 | C12 | H121 | 111.7° | 109.5° |
| C13 | C12 | H122 | 111.7° | 109.5° |
| C12 | C13 | O14 | 113.3° | 125.8° |
| C12 | C13 | C17 | 135.1° | 125.8° |
| H121 | C12 | H122 | 98.7° | 109.5° |
| O14 | C13 | C17 | 111.6° | 108.4° |
| C13 | O14 | C15 | 105.4° | 109.5° |
| C13 | C17 | C16 | 105.9° | 106.8° |
| C13 | C17 | H17 | 125.7° | 126.6° |
| O14 | C15 | C16 | 111.4° | 108.4° |
| O14 | C15 | H15 | 124.3° | 125.8° |
| C16 | C15 | H15 | 124.4° | 125.8° |
| C15 | C16 | C17 | 105.7° | 106.8° |
| C15 | C16 | H16 | 125.8° | 126.5° |
| C17 | C16 | H16 | 128.5° | 126.6° |
| C16 | C17 | H17 | 128.4° | 126.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2' | C1' | C6' | O7' | 178.4° | 179.7° |
| C1' | C2' | C3' | H2' | 180.0° | 179.5° |
| C1' | C2' | C3' | C4' | 0.2° | 0.5° |
| C1' | C2' | C3' | C8' | 179.7° | 179.8° |
| C2' | C1' | C6' | C5' | 0.6° | 0.3° |
| C2' | C1' | C6' | H6' | 179.4° | 179.8° |
| C2' | C1' | O7' | C4 | 158.4° | 175.4° |
| C6' | C1' | C2' | C3' | 0.3° | 0.5° |
| C6' | C1' | C2' | H2' | 179.7° | 180.0° |
| C1' | C6' | C5' | C4' | 0.3° | 0.1° |
| C1' | C6' | C5' | H6' | 180.0° | 179.9° |
| C1' | C6' | C5' | C9' | 179.8° | 180.0° |
| C6' | C1' | O7' | C4 | 19.9° | 4.9° |
| O7' | C1' | C2' | C3' | 178.8° | 179.8° |
| O7' | C1' | C2' | H2' | 1.2° | 0.3° |
| O7' | C1' | C6' | C5' | 178.9° | 180.0° |
| O7' | C1' | C6' | H6' | 1.1° | 0.1° |
| C1' | O7' | C4 | C3 | 99.2° | 100.2° |
| C1' | O7' | C4 | C5 | 80.5° | 79.9° |
| C2' | C3' | C4' | C8' | 179.5° | 179.7° |
| C2' | C3' | C4' | C5' | 0.4° | 0.3° |
| C2' | C3' | C4' | H4' | 179.6° | 179.8° |
| C2' | C3' | C8' | H8'1 | 54.8° | 85.1° |
| C2' | C3' | C8' | H8'2 | 180.0° | 35.0° |
| C2' | C3' | C8' | H8'3 | 54.7° | 154.9° |
| H2' | C2' | C3' | C4' | 179.8° | 180.0° |
| H2' | C2' | C3' | C8' | 0.3° | 0.2° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.2° | 0.1° |
| C3' | C4' | C5' | C9' | 179.7° | 180.0° |
| C4' | C3' | C8' | H8'1 | 124.7° | 94.7° |
| C4' | C3' | C8' | H8'2 | 0.5° | 145.3° |
| C4' | C3' | C8' | H8'3 | 125.8° | 25.3° |
| C8' | C3' | C4' | C5' | 179.9° | 180.0° |
| C8' | C3' | C4' | H4' | 0.1° | 0.0° |
| C3' | C8' | H8'1 | H8'2 | 131.4° | 120.0° |
| C3' | C8' | H8'1 | H8'3 | 114.3° | 120.0° |
| C3' | C8' | H8'2 | H8'3 | 125.3° | 119.9° |
| C4' | C5' | C6' | C9' | 179.9° | 180.0° |
| C4' | C5' | C6' | H6' | 179.7° | 180.0° |
| C4' | C5' | C9' | H9'1 | 54.7° | 90.0° |
| C4' | C5' | C9' | H9'2 | 180.0° | 30.0° |
| C4' | C5' | C9' | H9'3 | 54.7° | 150.0° |
| H4' | C4' | C5' | C6' | 179.8° | 180.0° |
| H4' | C4' | C5' | C9' | 0.3° | 0.0° |
| C6' | C5' | C9' | H9'1 | 125.4° | 90.0° |
| C6' | C5' | C9' | H9'2 | 0.1° | 150.0° |
| C6' | C5' | C9' | H9'3 | 125.2° | 30.0° |
| C9' | C5' | C6' | H6' | 0.2° | 0.1° |
| C5' | C9' | H9'1 | H9'2 | 131.8° | 120.1° |
| C5' | C9' | H9'1 | H9'3 | 114.1° | 120.0° |
| C5' | C9' | H9'2 | H9'3 | 125.3° | 120.0° |
| O7' | C4 | C3 | C2 | 178.2° | 180.0° |
| O7' | C4 | C3 | C5 | 179.7° | 179.9° |
| O7' | C4 | C3 | I9 | 3.3° | 0.0° |
| O7' | C4 | C5 | C6 | 179.5° | 180.0° |
| O7' | C4 | C5 | C10 | 1.8° | 0.0° |
| H8'1 | C8' | H8'2 | H8'3 | 109.5° | 120.0° |
| H9'1 | C9' | H9'2 | H9'3 | 109.5° | 120.0° |
| C2 | N1 | C6 | HN1 | 180.0° | 179.5° |
| N1 | C2 | C3 | O8 | 179.3° | 179.7° |
| N1 | C2 | C3 | C4 | 1.1° | 0.3° |
| N1 | C2 | C3 | I9 | 177.4° | 179.7° |
| C2 | N1 | C6 | C5 | 1.7° | 0.5° |
| C2 | N1 | C6 | C7 | 178.6° | 179.7° |
| C6 | N1 | C2 | C3 | 0.4° | 0.5° |
| C6 | N1 | C2 | O8 | 179.0° | 179.8° |
| N1 | C6 | C5 | C4 | 1.3° | 0.3° |
| N1 | C6 | C5 | C7 | 179.7° | 179.8° |
| N1 | C6 | C5 | C10 | 179.9° | 179.8° |
| N1 | C6 | C7 | H71 | 54.8° | 90.3° |
| N1 | C6 | C7 | H72 | 180.0° | 29.8° |
| N1 | C6 | C7 | H73 | 54.7° | 149.7° |
| HN1 | N1 | C2 | C3 | 179.6° | 180.0° |
| HN1 | N1 | C2 | O8 | 1.0° | 0.2° |
| HN1 | N1 | C6 | C5 | 178.3° | 180.0° |
| HN1 | N1 | C6 | C7 | 1.4° | 0.2° |
| C2 | C3 | C4 | I9 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.1° |
| O8 | C2 | C3 | C4 | 179.5° | 180.0° |
| O8 | C2 | C3 | I9 | 1.9° | 0.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C10 | 178.5° | 180.0° |
| I9 | C3 | C4 | C5 | 177.1° | 180.0° |
| C4 | C5 | C6 | C10 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 178.9° | 180.0° |
| C4 | C5 | C10 | S11 | 23.4° | 75.0° |
| C4 | C5 | C10 | H101 | 148.7° | 44.9° |
| C4 | C5 | C10 | H102 | 101.9° | 165.0° |
| C5 | C6 | C7 | H71 | 125.5° | 90.0° |
| C5 | C6 | C7 | H72 | 0.2° | 150.0° |
| C5 | C6 | C7 | H73 | 125.1° | 30.0° |
| C6 | C5 | C10 | S11 | 155.4° | 105.0° |
| C6 | C5 | C10 | H101 | 30.1° | 135.0° |
| C6 | C5 | C10 | H102 | 79.4° | 15.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C10 | S11 | H101 | 125.3° | 120.0° |
| C5 | C10 | S11 | H102 | 125.3° | 120.0° |
| C5 | C10 | H101 | H102 | 113.5° | 120.0° |
| C5 | C10 | S11 | C12 | 129.2° | 180.0° |
| C6 | C7 | H71 | H72 | 125.6° | 120.0° |
| C6 | C7 | H71 | H73 | 117.2° | 120.1° |
| C6 | C7 | H72 | H73 | 125.3° | 120.0° |
| H71 | C7 | H72 | H73 | 109.5° | 119.9° |
| S11 | C10 | H101 | H102 | 113.5° | 120.0° |
| C10 | S11 | C12 | C13 | 69.4° | 180.0° |
| C10 | S11 | C12 | H121 | 55.9° | 60.0° |
| C10 | S11 | C12 | H122 | 165.3° | 60.0° |
| H101 | C10 | S11 | C12 | 3.9° | 60.0° |
| H102 | C10 | S11 | C12 | 105.6° | 60.0° |
| S11 | C12 | C13 | H121 | 125.3° | 120.0° |
| S11 | C12 | C13 | H122 | 125.3° | 120.0° |
| S11 | C12 | H121 | H122 | 117.5° | 120.0° |
| S11 | C12 | C13 | O14 | 144.9° | 90.0° |
| S11 | C12 | C13 | C17 | 35.6° | 89.8° |
| C13 | C12 | H121 | H122 | 117.6° | 120.1° |
| C12 | C13 | O14 | C17 | 179.6° | 179.8° |
| C12 | C13 | O14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C17 | C16 | 179.5° | 179.9° |
| C12 | C13 | C17 | H17 | 0.5° | 0.2° |
| H121 | C12 | C13 | O14 | 89.9° | 150.0° |
| H121 | C12 | C13 | C17 | 89.6° | 30.2° |
| H122 | C12 | C13 | O14 | 19.6° | 29.9° |
| H122 | C12 | C13 | C17 | 160.9° | 150.3° |
| C13 | O14 | C15 | C16 | 0.3° | 0.0° |
| C13 | O14 | C15 | H15 | 179.7° | 180.0° |
| O14 | C13 | C17 | C16 | 0.0° | 0.3° |
| O14 | C13 | C17 | H17 | 180.0° | 179.9° |
| C17 | C13 | O14 | C15 | 0.2° | 0.2° |
| C13 | C17 | C16 | C15 | 0.1° | 0.3° |
| C13 | C17 | C16 | H17 | 180.0° | 179.6° |
| C13 | C17 | C16 | H16 | 179.9° | 179.8° |
| O14 | C15 | C16 | H15 | 180.0° | 180.0° |
| O14 | C15 | C16 | C17 | 0.3° | 0.2° |
| O14 | C15 | C16 | H16 | 179.7° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| H15 | C15 | C16 | C17 | 179.7° | 179.8° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| H16 | C16 | C17 | H17 | 0.2° | 0.2° |
