RI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.37Å | 1.39Å | Aromatic |
| C01 | N06 | sing | 1.31Å | 1.37Å | Aromatic |
| C05 | N06 | doub | 1.33Å | 1.33Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.46Å | |
| C05 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C01 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.48Å | |
| C14 | C15 | sing | 1.54Å | 1.48Å | |
| C12 | O16 | sing | 1.44Å | 1.38Å | |
| C15 | O16 | sing | 1.44Å | 1.45Å | |
| C02 | C17 | sing | 1.48Å | 1.47Å | |
| C17 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | N19 | sing | 1.28Å | 1.37Å | Aromatic |
| N19 | N20 | doub | 1.29Å | 1.33Å | Aromatic |
| C17 | N21 | sing | 1.36Å | 1.33Å | Aromatic |
| N20 | N21 | sing | 1.41Å | 1.35Å | Aromatic |
| C03 | C22 | sing | 1.48Å | 1.49Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.35Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C07 | H29 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C15 | H44 | sing | 1.09Å | 1.10Å | |
| C15 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C08 | H31 | sing | 1.09Å | 1.10Å | |
| C08 | H30 | sing | 1.09Å | 1.10Å | |
| C09 | H32 | sing | 1.09Å | 1.10Å | |
| C09 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| N21 | H45 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.7° | 118.4° |
| C02 | C01 | N06 | 121.5° | 120.4° |
| C02 | C01 | C12 | 125.5° | 119.7° |
| C01 | C02 | C17 | 122.6° | 120.8° |
| C02 | C03 | C04 | 117.7° | 118.6° |
| C03 | C02 | C17 | 117.8° | 120.8° |
| C02 | C03 | C22 | 119.7° | 120.7° |
| C03 | C04 | C05 | 119.1° | 119.1° |
| C03 | C04 | C07 | 120.5° | 117.1° |
| C04 | C03 | C22 | 122.3° | 120.7° |
| C04 | C05 | N06 | 123.2° | 120.5° |
| C05 | C04 | C07 | 120.4° | 123.7° |
| C04 | C05 | C11 | 120.5° | 122.5° |
| C01 | N06 | C05 | 118.7° | 123.0° |
| N06 | C01 | C12 | 112.8° | 119.8° |
| N06 | C05 | C11 | 116.2° | 117.0° |
| C04 | C07 | C08 | 114.8° | 111.4° |
| C04 | C07 | H29 | 108.1° | 109.0° |
| C04 | C07 | H28 | 108.1° | 109.1° |
| C07 | C08 | C09 | 116.1° | 108.4° |
| C08 | C07 | H29 | 108.1° | 109.1° |
| C08 | C07 | H28 | 108.1° | 109.1° |
| C07 | C08 | H31 | 107.8° | 109.6° |
| C07 | C08 | H30 | 107.8° | 109.6° |
| C08 | C09 | C10 | 118.6° | 109.7° |
| C09 | C08 | H31 | 107.8° | 109.6° |
| C09 | C08 | H30 | 107.8° | 109.6° |
| C08 | C09 | H32 | 107.1° | 109.4° |
| C08 | C09 | H33 | 107.2° | 109.4° |
| C09 | C10 | C11 | 112.7° | 108.0° |
| C09 | C10 | H35 | 108.7° | 109.7° |
| C09 | C10 | H34 | 108.7° | 109.8° |
| C10 | C09 | H32 | 107.1° | 109.5° |
| C10 | C09 | H33 | 107.1° | 109.4° |
| C05 | C11 | C10 | 116.1° | 111.0° |
| C05 | C11 | H37 | 107.8° | 109.2° |
| C05 | C11 | H36 | 107.8° | 109.2° |
| C11 | C10 | H35 | 108.7° | 109.7° |
| C11 | C10 | H34 | 108.7° | 109.8° |
| C10 | C11 | H37 | 107.8° | 109.2° |
| C10 | C11 | H36 | 107.8° | 109.2° |
| C01 | C12 | C13 | 115.9° | 110.6° |
| C01 | C12 | O16 | 110.6° | 110.6° |
| C01 | C12 | H38 | 108.4° | 110.5° |
| C12 | C13 | C14 | 104.1° | 102.1° |
| C13 | C12 | O16 | 103.8° | 103.5° |
| C12 | C13 | H40 | 110.8° | 110.9° |
| C12 | C13 | H39 | 110.8° | 110.9° |
| C13 | C12 | H38 | 108.0° | 110.6° |
| C13 | C14 | C15 | 101.3° | 104.2° |
| C14 | C13 | H40 | 110.8° | 111.0° |
| C14 | C13 | H39 | 110.8° | 110.9° |
| C13 | C14 | H42 | 111.5° | 110.5° |
| C13 | C14 | H41 | 111.5° | 110.5° |
| C14 | C15 | O16 | 104.9° | 107.3° |
| C14 | C15 | H44 | 110.6° | 109.9° |
| C14 | C15 | H43 | 110.6° | 110.0° |
| C15 | C14 | H42 | 111.5° | 110.5° |
| C15 | C14 | H41 | 111.5° | 110.5° |
| C12 | O16 | C15 | 111.3° | 107.0° |
| O16 | C12 | H38 | 110.0° | 110.7° |
| O16 | C15 | H44 | 110.6° | 109.9° |
| O16 | C15 | H43 | 110.6° | 109.9° |
| C02 | C17 | N18 | 127.9° | 126.5° |
| C02 | C17 | N21 | 121.9° | 126.5° |
| C17 | N18 | N19 | 105.4° | 110.4° |
| N18 | C17 | N21 | 110.2° | 107.0° |
| N18 | N19 | N20 | 109.2° | 110.4° |
| N19 | N20 | N21 | 107.6° | 106.9° |
| C17 | N21 | N20 | 107.7° | 105.2° |
| C17 | N21 | H45 | 126.2° | 127.4° |
| N20 | N21 | H45 | 126.2° | 127.4° |
| C03 | C22 | C23 | 118.9° | 120.2° |
| C03 | C22 | C27 | 123.0° | 120.1° |
| C22 | C23 | C24 | 120.2° | 119.9° |
| C23 | C22 | C27 | 118.1° | 119.7° |
| C22 | C23 | H46 | 119.9° | 120.1° |
| C23 | C24 | C25 | 121.1° | 120.1° |
| C24 | C23 | H46 | 119.9° | 120.0° |
| C23 | C24 | H47 | 119.5° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.3° |
| C25 | C24 | H47 | 119.5° | 119.9° |
| C24 | C25 | H48 | 119.9° | 119.8° |
| C25 | C26 | C27 | 119.6° | 120.2° |
| C26 | C25 | H48 | 119.8° | 119.9° |
| C25 | C26 | H49 | 120.2° | 120.0° |
| C22 | C27 | C26 | 120.7° | 119.9° |
| C22 | C27 | H50 | 119.7° | 120.1° |
| C27 | C26 | H49 | 120.2° | 119.9° |
| C26 | C27 | H50 | 119.7° | 120.1° |
| H29 | C07 | H28 | 109.5° | 109.1° |
| H35 | C10 | H34 | 109.5° | 109.8° |
| H37 | C11 | H36 | 109.5° | 109.1° |
| H40 | C13 | H39 | 109.5° | 110.8° |
| H44 | C15 | H43 | 109.5° | 109.9° |
| H31 | C08 | H30 | 109.4° | 109.9° |
| H32 | C09 | H33 | 109.5° | 109.4° |
| H42 | C14 | H41 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C17 | 179.0° | 180.0° |
| C01 | C02 | C03 | C04 | 2.0° | 0.0° |
| C02 | C01 | N06 | C12 | 174.6° | 179.7° |
| C02 | C01 | N06 | C05 | 3.0° | 0.1° |
| C02 | C01 | C12 | C13 | 63.8° | 87.3° |
| C02 | C01 | C12 | O16 | 53.9° | 158.6° |
| C01 | C02 | C17 | N18 | 82.4° | 7.4° |
| C01 | C02 | C17 | N21 | 95.4° | 173.0° |
| C01 | C02 | C03 | C22 | 172.5° | 179.9° |
| C02 | C01 | C12 | H38 | 174.6° | 35.6° |
| C02 | C03 | C04 | C22 | 174.3° | 180.0° |
| C02 | C03 | C04 | C05 | 0.7° | 0.9° |
| C03 | C02 | C01 | N06 | 0.1° | 0.5° |
| C02 | C03 | C04 | C07 | 178.4° | 178.6° |
| C03 | C02 | C01 | C12 | 173.8° | 179.2° |
| C03 | C02 | C17 | N18 | 96.6° | 172.6° |
| C03 | C02 | C17 | N21 | 85.5° | 7.0° |
| C02 | C03 | C22 | C23 | 95.7° | 75.0° |
| C02 | C03 | C22 | C27 | 85.1° | 105.2° |
| C03 | C04 | C05 | C07 | 177.7° | 179.5° |
| C03 | C04 | C05 | N06 | 2.6° | 1.4° |
| C03 | C04 | C07 | C08 | 115.1° | 150.5° |
| C03 | C04 | C05 | C11 | 178.3° | 177.2° |
| C04 | C03 | C02 | C17 | 179.0° | 179.9° |
| C04 | C03 | C22 | C23 | 78.5° | 105.0° |
| C04 | C03 | C22 | C27 | 100.7° | 74.8° |
| C03 | C04 | C07 | H29 | 124.1° | 30.1° |
| C03 | C04 | C07 | H28 | 5.7° | 88.9° |
| C04 | C05 | N06 | C01 | 4.5° | 1.0° |
| C04 | C05 | N06 | C11 | 175.9° | 178.7° |
| C05 | C04 | C07 | C08 | 62.5° | 30.0° |
| C04 | C05 | C11 | C10 | 66.4° | 50.9° |
| C05 | C04 | C03 | C22 | 173.7° | 179.2° |
| C05 | C04 | C07 | H29 | 58.2° | 150.4° |
| C05 | C04 | C07 | H28 | 176.7° | 90.6° |
| C04 | C05 | C11 | H37 | 172.7° | 171.3° |
| C04 | C05 | C11 | H36 | 54.6° | 69.5° |
| C01 | N06 | C05 | C11 | 179.6° | 177.6° |
| N06 | C01 | C12 | C13 | 110.6° | 93.0° |
| N06 | C01 | C12 | O16 | 131.7° | 21.1° |
| N06 | C01 | C02 | C17 | 179.1° | 179.5° |
| N06 | C01 | C12 | H38 | 11.0° | 144.1° |
| N06 | C05 | C04 | C07 | 175.1° | 178.1° |
| N06 | C05 | C11 | C10 | 109.7° | 130.5° |
| C05 | N06 | C01 | C12 | 177.7° | 179.8° |
| N06 | C05 | C11 | H37 | 11.3° | 10.1° |
| N06 | C05 | C11 | H36 | 129.3° | 109.1° |
| C04 | C07 | C08 | H29 | 120.8° | 120.4° |
| C04 | C07 | C08 | H28 | 120.8° | 120.5° |
| C04 | C07 | C08 | C09 | 76.6° | 91.4° |
| C07 | C04 | C05 | C11 | 0.7° | 3.3° |
| C07 | C04 | C03 | C22 | 4.0° | 1.3° |
| C04 | C07 | H29 | H28 | 117.6° | 119.1° |
| C04 | C07 | C08 | H31 | 162.4° | 28.2° |
| C04 | C07 | C08 | H30 | 44.4° | 148.9° |
| C07 | C08 | C09 | H31 | 121.0° | 119.6° |
| C07 | C08 | C09 | H30 | 121.0° | 119.7° |
| C07 | C08 | C09 | C10 | 59.8° | 60.8° |
| C08 | C07 | H29 | H28 | 117.6° | 119.1° |
| C07 | C08 | H31 | H30 | 117.0° | 120.5° |
| C07 | C08 | C09 | H32 | 61.4° | 59.3° |
| C07 | C08 | C09 | H33 | 178.9° | 179.2° |
| C08 | C09 | C10 | H32 | 121.3° | 120.0° |
| C08 | C09 | C10 | H33 | 121.3° | 120.0° |
| C08 | C09 | C10 | C11 | 58.7° | 33.0° |
| C09 | C08 | C07 | H29 | 44.2° | 148.2° |
| C09 | C08 | C07 | H28 | 162.6° | 29.1° |
| C08 | C09 | C10 | H35 | 179.2° | 86.5° |
| C08 | C09 | C10 | H34 | 61.8° | 152.7° |
| C09 | C08 | H31 | H30 | 116.9° | 120.6° |
| C08 | C09 | H32 | H33 | 115.9° | 119.9° |
| C09 | C10 | C11 | C05 | 79.0° | 93.2° |
| C09 | C10 | C11 | H35 | 120.5° | 119.5° |
| C09 | C10 | C11 | H34 | 120.5° | 119.7° |
| C09 | C10 | H35 | H34 | 118.5° | 120.8° |
| C09 | C10 | C11 | H37 | 160.0° | 146.4° |
| C09 | C10 | C11 | H36 | 41.9° | 27.2° |
| C10 | C09 | C08 | H31 | 179.2° | 58.9° |
| C10 | C09 | C08 | H30 | 61.2° | 179.5° |
| C10 | C09 | H32 | H33 | 115.9° | 119.9° |
| C05 | C11 | C10 | H37 | 120.9° | 120.4° |
| C05 | C11 | C10 | H36 | 121.0° | 120.4° |
| C05 | C11 | C10 | H35 | 160.5° | 26.4° |
| C05 | C11 | C10 | H34 | 41.5° | 147.1° |
| C05 | C11 | H37 | H36 | 116.9° | 119.2° |
| C11 | C10 | H35 | H34 | 118.5° | 120.7° |
| C10 | C11 | H37 | H36 | 117.0° | 119.3° |
| C11 | C10 | C09 | H32 | 62.6° | 153.1° |
| C11 | C10 | C09 | H33 | 180.0° | 87.0° |
| C01 | C12 | C13 | O16 | 121.4° | 118.5° |
| C01 | C12 | C13 | H38 | 121.8° | 122.8° |
| C01 | C12 | C13 | C14 | 151.4° | 155.5° |
| C01 | C12 | O16 | H38 | 119.7° | 122.9° |
| C01 | C12 | O16 | C15 | 134.5° | 158.5° |
| C12 | C01 | C02 | C17 | 5.2° | 0.8° |
| C01 | C12 | C13 | H40 | 89.4° | 86.2° |
| C01 | C12 | C13 | H39 | 32.3° | 37.3° |
| C12 | C13 | C14 | H40 | 119.1° | 118.2° |
| C12 | C13 | C14 | H39 | 119.2° | 118.2° |
| C12 | C13 | C14 | C15 | 38.0° | 20.9° |
| C13 | C12 | O16 | H38 | 115.4° | 118.6° |
| C13 | C12 | O16 | C15 | 9.6° | 40.0° |
| C12 | C13 | H40 | H39 | 122.5° | 123.6° |
| C12 | C13 | C14 | H42 | 80.7° | 97.8° |
| C12 | C13 | C14 | H41 | 156.6° | 139.5° |
| C13 | C14 | C15 | H42 | 118.7° | 118.6° |
| C13 | C14 | C15 | H41 | 118.7° | 118.7° |
| C14 | C13 | C12 | O16 | 30.0° | 37.0° |
| C13 | C14 | C15 | O16 | 32.2° | 2.0° |
| C14 | C13 | H40 | H39 | 122.5° | 123.6° |
| C13 | C14 | C15 | H44 | 151.4° | 117.4° |
| C13 | C14 | C15 | H43 | 87.1° | 121.6° |
| C14 | C13 | C12 | H38 | 86.7° | 81.7° |
| C13 | C14 | H42 | H41 | 123.8° | 122.6° |
| C14 | C15 | O16 | C12 | 14.4° | 26.5° |
| C14 | C15 | O16 | H44 | 119.3° | 119.4° |
| C14 | C15 | O16 | H43 | 119.3° | 119.6° |
| C15 | C14 | C13 | H40 | 157.1° | 139.1° |
| C15 | C14 | C13 | H39 | 81.2° | 97.3° |
| C14 | C15 | H44 | H43 | 122.1° | 121.1° |
| C15 | C14 | H42 | H41 | 123.8° | 122.7° |
| O16 | C12 | C13 | H40 | 149.2° | 155.3° |
| O16 | C12 | C13 | H39 | 89.1° | 81.2° |
| C12 | O16 | C15 | H44 | 133.7° | 92.9° |
| C12 | O16 | C15 | H43 | 104.9° | 146.1° |
| O16 | C15 | H44 | H43 | 122.1° | 121.1° |
| C15 | O16 | C12 | H38 | 105.8° | 78.6° |
| O16 | C15 | C14 | H42 | 86.5° | 120.6° |
| O16 | C15 | C14 | H41 | 150.8° | 116.6° |
| C02 | C17 | N18 | N21 | 178.1° | 179.7° |
| C02 | C17 | N18 | N19 | 179.1° | 180.0° |
| C02 | C17 | N21 | N20 | 179.3° | 179.9° |
| C17 | C02 | C03 | C22 | 6.5° | 0.1° |
| C02 | C17 | N21 | H45 | 0.7° | 0.0° |
| C17 | N18 | N19 | N20 | 0.7° | 0.0° |
| N18 | C17 | N21 | N20 | 2.4° | 0.4° |
| N18 | C17 | N21 | H45 | 177.5° | 179.7° |
| N19 | N18 | C17 | N21 | 1.1° | 0.3° |
| N18 | N19 | N20 | N21 | 2.2° | 0.2° |
| N19 | N20 | N21 | C17 | 2.8° | 0.4° |
| N19 | N20 | N21 | H45 | 177.1° | 179.7° |
| C17 | N21 | N20 | H45 | 180.0° | 179.9° |
| C03 | C22 | C23 | C27 | 179.3° | 179.8° |
| C03 | C22 | C23 | C24 | 179.7° | 179.7° |
| C03 | C22 | C27 | C26 | 179.8° | 179.8° |
| C03 | C22 | C23 | H46 | 0.3° | 0.2° |
| C03 | C22 | C27 | H50 | 0.2° | 0.2° |
| C22 | C23 | C24 | H46 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C23 | C22 | C27 | C26 | 0.6° | 0.0° |
| C22 | C23 | C24 | H47 | 179.4° | 180.0° |
| C23 | C22 | C27 | H50 | 179.4° | 180.0° |
| C23 | C24 | C25 | H47 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.0° |
| C24 | C23 | C22 | C27 | 1.1° | 0.1° |
| C23 | C24 | C25 | H48 | 179.5° | 180.0° |
| C24 | C25 | C26 | H48 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.9° | 0.1° |
| C25 | C24 | C23 | H46 | 179.5° | 180.0° |
| C24 | C25 | C26 | H49 | 179.0° | 180.0° |
| C25 | C26 | C27 | C22 | 0.4° | 0.0° |
| C25 | C26 | C27 | H49 | 180.0° | 179.9° |
| C26 | C25 | C24 | H47 | 179.5° | 179.9° |
| C25 | C26 | C27 | H50 | 179.6° | 179.9° |
| C22 | C27 | C26 | H50 | 180.0° | 180.0° |
| C27 | C22 | C23 | H46 | 179.0° | 180.0° |
| C22 | C27 | C26 | H49 | 179.6° | 180.0° |
| C27 | C26 | C25 | H48 | 179.1° | 180.0° |
| H29 | C07 | C08 | H31 | 76.8° | 92.2° |
| H29 | C07 | C08 | H30 | 165.2° | 28.5° |
| H28 | C07 | C08 | H31 | 41.7° | 148.8° |
| H28 | C07 | C08 | H30 | 76.4° | 90.6° |
| H35 | C10 | C11 | H37 | 39.5° | 94.0° |
| H35 | C10 | C11 | H36 | 78.5° | 146.8° |
| H35 | C10 | C09 | H32 | 57.9° | 33.5° |
| H35 | C10 | C09 | H33 | 59.5° | 153.5° |
| H34 | C10 | C11 | H37 | 79.5° | 26.7° |
| H34 | C10 | C11 | H36 | 162.4° | 92.5° |
| H34 | C10 | C09 | H32 | 176.9° | 87.3° |
| H34 | C10 | C09 | H33 | 59.5° | 32.7° |
| H40 | C13 | C12 | H38 | 32.4° | 36.6° |
| H40 | C13 | C14 | H42 | 38.4° | 20.5° |
| H40 | C13 | C14 | H41 | 84.2° | 102.3° |
| H39 | C13 | C12 | H38 | 154.1° | 160.1° |
| H39 | C13 | C14 | H42 | 160.1° | 144.0° |
| H39 | C13 | C14 | H41 | 37.5° | 21.3° |
| H44 | C15 | C14 | H42 | 32.8° | 1.2° |
| H44 | C15 | C14 | H41 | 89.9° | 124.0° |
| H43 | C15 | C14 | H42 | 154.2° | 119.8° |
| H43 | C15 | C14 | H41 | 31.6° | 2.9° |
| H46 | C23 | C24 | H47 | 0.5° | 0.0° |
| H47 | C24 | C25 | H48 | 0.5° | 0.0° |
| H48 | C25 | C26 | H49 | 1.0° | 0.1° |
| H49 | C26 | C27 | H50 | 0.4° | 0.0° |
| H31 | C08 | C09 | H32 | 59.5° | 178.9° |
| H31 | C08 | C09 | H33 | 57.9° | 61.2° |
| H30 | C08 | C09 | H32 | 177.6° | 60.4° |
| H30 | C08 | C09 | H33 | 60.1° | 59.5° |
