JIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.33Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.42Å | Aromatic |
| N01 | C04 | doub | 1.31Å | 1.43Å | Aromatic |
| C04 | N05 | sing | 1.36Å | 1.45Å | Aromatic |
| C03 | C06 | sing | 1.41Å | 1.45Å | Aromatic |
| N05 | C06 | sing | 1.37Å | 1.37Å | Aromatic |
| C06 | N07 | doub | 1.32Å | 1.41Å | Aromatic |
| N07 | C08 | sing | 1.33Å | 1.39Å | Aromatic |
| N05 | N09 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | N09 | doub | 1.31Å | 1.36Å | Aromatic |
| C08 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N13 | doub | 1.31Å | 1.31Å | Aromatic |
| N13 | C14 | sing | 1.34Å | 1.31Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | N16 | sing | 1.34Å | 1.33Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.31Å | Aromatic |
| C14 | N17 | sing | 1.40Å | 1.45Å | |
| N17 | C18 | sing | 1.49Å | 1.39Å | |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| C19 | C20 | sing | 1.54Å | 1.47Å | |
| N17 | C21 | sing | 1.49Å | 1.43Å | |
| C20 | C21 | sing | 1.54Å | 1.51Å | |
| N16 | C22 | sing | 1.47Å | 1.46Å | |
| C02 | C23 | sing | 1.51Å | 1.53Å | |
| C03 | CL24 | sing | 1.74Å | 1.74Å | |
| C04 | C25 | sing | 1.51Å | 1.53Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 120.0° | 120.4° |
| C02 | N01 | C04 | 119.2° | 121.9° |
| N01 | C02 | C23 | 118.5° | 119.8° |
| C02 | C03 | C06 | 121.9° | 118.4° |
| C03 | C02 | C23 | 121.5° | 119.8° |
| C02 | C03 | CL24 | 122.6° | 120.8° |
| N01 | C04 | N05 | 119.7° | 121.1° |
| N01 | C04 | C25 | 117.5° | 119.5° |
| C04 | N05 | C06 | 122.0° | 119.7° |
| C04 | N05 | N09 | 133.6° | 134.2° |
| N05 | C04 | C25 | 122.7° | 119.4° |
| C03 | C06 | N05 | 117.2° | 118.5° |
| C03 | C06 | N07 | 131.9° | 134.1° |
| C06 | C03 | CL24 | 115.5° | 120.8° |
| N05 | C06 | N07 | 110.8° | 107.4° |
| C06 | N05 | N09 | 104.3° | 106.1° |
| C06 | N07 | C08 | 106.0° | 109.7° |
| N07 | C08 | N09 | 107.4° | 109.7° |
| N07 | C08 | C10 | 129.4° | 125.2° |
| N05 | N09 | C08 | 111.4° | 107.1° |
| N09 | C08 | C10 | 123.2° | 125.1° |
| C08 | C10 | C11 | 110.6° | 109.5° |
| C08 | C10 | H27 | 109.2° | 109.4° |
| C08 | C10 | H26 | 109.2° | 109.5° |
| C10 | C11 | C12 | 107.3° | 109.5° |
| C11 | C10 | H27 | 109.2° | 109.5° |
| C11 | C10 | H26 | 109.2° | 109.5° |
| C10 | C11 | H28 | 110.0° | 109.5° |
| C10 | C11 | H29 | 110.0° | 109.4° |
| C11 | C12 | N13 | 123.0° | 125.9° |
| C11 | C12 | N16 | 127.9° | 125.9° |
| C12 | C11 | H28 | 110.0° | 109.5° |
| C12 | C11 | H29 | 110.0° | 109.5° |
| C12 | N13 | C14 | 106.3° | 109.7° |
| N13 | C12 | N16 | 109.1° | 108.2° |
| N13 | C14 | N15 | 110.6° | 108.8° |
| N13 | C14 | N17 | 123.3° | 125.6° |
| C14 | N15 | N16 | 105.7° | 106.7° |
| N15 | C14 | N17 | 126.1° | 125.6° |
| C12 | N16 | N15 | 108.3° | 106.5° |
| C12 | N16 | C22 | 126.1° | 126.8° |
| N15 | N16 | C22 | 125.6° | 126.7° |
| C14 | N17 | C18 | 121.0° | 111.0° |
| C14 | N17 | C21 | 115.0° | 111.0° |
| N17 | C18 | C19 | 103.5° | 104.6° |
| C18 | N17 | C21 | 108.0° | 104.2° |
| N17 | C18 | H30 | 110.9° | 110.4° |
| N17 | C18 | H31 | 110.9° | 110.5° |
| C18 | C19 | C20 | 105.5° | 105.1° |
| C19 | C18 | H30 | 111.0° | 110.4° |
| C19 | C18 | H31 | 110.9° | 110.4° |
| C18 | C19 | H33 | 110.4° | 110.4° |
| C18 | C19 | H32 | 110.5° | 110.3° |
| C19 | C20 | C21 | 104.9° | 105.1° |
| C20 | C19 | H33 | 110.5° | 110.3° |
| C20 | C19 | H32 | 110.4° | 110.3° |
| C19 | C20 | H35 | 110.6° | 110.3° |
| C19 | C20 | H34 | 110.6° | 110.4° |
| N17 | C21 | C20 | 105.8° | 104.6° |
| N17 | C21 | H36 | 110.4° | 110.4° |
| N17 | C21 | H37 | 110.4° | 110.5° |
| C21 | C20 | H35 | 110.6° | 110.3° |
| C21 | C20 | H34 | 110.6° | 110.3° |
| C20 | C21 | H36 | 110.4° | 110.5° |
| C20 | C21 | H37 | 110.4° | 110.4° |
| N16 | C22 | H38 | 109.5° | 109.5° |
| N16 | C22 | H39 | 109.4° | 109.5° |
| N16 | C22 | H40 | 109.5° | 109.5° |
| C02 | C23 | H42 | 109.5° | 109.5° |
| C02 | C23 | H43 | 109.5° | 109.5° |
| C02 | C23 | H41 | 109.5° | 109.5° |
| C04 | C25 | H45 | 109.5° | 109.5° |
| C04 | C25 | H44 | 109.5° | 109.5° |
| C04 | C25 | H46 | 109.5° | 109.5° |
| H27 | C10 | H26 | 109.5° | 109.4° |
| H28 | C11 | H29 | 109.5° | 109.5° |
| H30 | C18 | H31 | 109.5° | 110.4° |
| H33 | C19 | H32 | 109.5° | 110.4° |
| H35 | C20 | H34 | 109.5° | 110.4° |
| H36 | C21 | H37 | 109.5° | 110.3° |
| H38 | C22 | H39 | 109.5° | 109.4° |
| H38 | C22 | H40 | 109.5° | 109.5° |
| H39 | C22 | H40 | 109.4° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.4° |
| H42 | C23 | H41 | 109.5° | 109.4° |
| H43 | C23 | H41 | 109.5° | 109.5° |
| H45 | C25 | H44 | 109.5° | 109.4° |
| H45 | C25 | H46 | 109.5° | 109.5° |
| H44 | C25 | H46 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C23 | 179.8° | 179.8° |
| C02 | N01 | C04 | N05 | 0.2° | 0.1° |
| N01 | C02 | C03 | C06 | 0.9° | 0.2° |
| N01 | C02 | C03 | CL24 | 179.7° | 179.7° |
| C02 | N01 | C04 | C25 | 178.9° | 179.7° |
| N01 | C02 | C23 | H42 | 0.0° | 89.7° |
| N01 | C02 | C23 | H43 | 120.0° | 30.3° |
| N01 | C02 | C23 | H41 | 120.0° | 150.3° |
| C03 | C02 | N01 | C04 | 0.1° | 0.0° |
| C02 | C03 | C06 | CL24 | 179.4° | 179.9° |
| C02 | C03 | C06 | N05 | 2.4° | 0.5° |
| C02 | C03 | C06 | N07 | 179.4° | 180.0° |
| C03 | C02 | C23 | H42 | 179.8° | 90.1° |
| C03 | C02 | C23 | H43 | 60.2° | 150.0° |
| C03 | C02 | C23 | H41 | 59.8° | 29.9° |
| N01 | C04 | N05 | C25 | 178.6° | 179.6° |
| N01 | C04 | N05 | C06 | 1.8° | 0.4° |
| N01 | C04 | N05 | N09 | 179.0° | 179.7° |
| C04 | N01 | C02 | C23 | 179.7° | 179.8° |
| N01 | C04 | C25 | H45 | 0.0° | 90.3° |
| N01 | C04 | C25 | H44 | 120.0° | 29.7° |
| N01 | C04 | C25 | H46 | 120.0° | 149.6° |
| C04 | N05 | C06 | C03 | 2.7° | 0.6° |
| C04 | N05 | C06 | N09 | 179.4° | 180.0° |
| C04 | N05 | C06 | N07 | 178.7° | 179.8° |
| C04 | N05 | N09 | C08 | 177.8° | 179.3° |
| N05 | C04 | C25 | H45 | 178.6° | 90.1° |
| N05 | C04 | C25 | H44 | 58.6° | 150.0° |
| N05 | C04 | C25 | H46 | 61.4° | 30.0° |
| C03 | C06 | N05 | N07 | 178.6° | 179.6° |
| C03 | C06 | N07 | C08 | 178.6° | 180.0° |
| C03 | C06 | N05 | N09 | 177.8° | 179.5° |
| C06 | C03 | C02 | C23 | 179.2° | 180.0° |
| N05 | C06 | N07 | C08 | 0.3° | 0.4° |
| C06 | N05 | N09 | C08 | 1.6° | 0.7° |
| N05 | C06 | C03 | CL24 | 178.2° | 179.4° |
| C06 | N05 | C04 | C25 | 179.7° | 180.0° |
| N07 | C06 | N05 | N09 | 0.8° | 0.2° |
| C06 | N07 | C08 | N09 | 1.2° | 0.9° |
| C06 | N07 | C08 | C10 | 179.8° | 180.0° |
| N07 | C06 | C03 | CL24 | 0.0° | 0.1° |
| N07 | C08 | N09 | N05 | 1.8° | 1.0° |
| N07 | C08 | N09 | C10 | 179.1° | 179.1° |
| N07 | C08 | C10 | C11 | 63.8° | 89.9° |
| N07 | C08 | C10 | H27 | 56.3° | 30.1° |
| N07 | C08 | C10 | H26 | 176.0° | 150.0° |
| N05 | N09 | C08 | C10 | 179.1° | 179.9° |
| N09 | N05 | C04 | C25 | 0.4° | 0.0° |
| N09 | C08 | C10 | C11 | 115.1° | 91.1° |
| N09 | C08 | C10 | H27 | 124.8° | 148.9° |
| N09 | C08 | C10 | H26 | 5.1° | 28.9° |
| C08 | C10 | C11 | H27 | 120.2° | 120.0° |
| C08 | C10 | C11 | H26 | 120.1° | 120.1° |
| C08 | C10 | C11 | C12 | 175.0° | 180.0° |
| C08 | C10 | H27 | H26 | 119.5° | 120.0° |
| C08 | C10 | C11 | H28 | 55.3° | 59.9° |
| C08 | C10 | C11 | H29 | 65.4° | 60.1° |
| C10 | C11 | C12 | H28 | 119.7° | 120.0° |
| C10 | C11 | C12 | H29 | 119.7° | 119.9° |
| C10 | C11 | C12 | N13 | 68.8° | 90.1° |
| C10 | C11 | C12 | N16 | 112.0° | 90.3° |
| C11 | C10 | H27 | H26 | 119.5° | 120.0° |
| C10 | C11 | H28 | H29 | 121.0° | 119.9° |
| C11 | C12 | N13 | N16 | 179.3° | 179.7° |
| C11 | C12 | N13 | C14 | 178.3° | 180.0° |
| C11 | C12 | N16 | N15 | 177.9° | 179.9° |
| C11 | C12 | N16 | C22 | 0.6° | 0.0° |
| C12 | C11 | C10 | H27 | 64.9° | 60.0° |
| C12 | C11 | C10 | H26 | 54.8° | 59.9° |
| C12 | C11 | H28 | H29 | 121.0° | 120.1° |
| C12 | N13 | C14 | N15 | 1.2° | 0.0° |
| N13 | C12 | N16 | N15 | 2.8° | 0.4° |
| C12 | N13 | C14 | N17 | 178.4° | 180.0° |
| N13 | C12 | N16 | C22 | 179.9° | 179.7° |
| N13 | C12 | C11 | H28 | 171.6° | 29.9° |
| N13 | C12 | C11 | H29 | 50.9° | 150.0° |
| N13 | C14 | N15 | N17 | 179.5° | 180.0° |
| C14 | N13 | C12 | N16 | 2.4° | 0.3° |
| N13 | C14 | N15 | N16 | 0.5° | 0.3° |
| N13 | C14 | N17 | C18 | 150.3° | 180.0° |
| N13 | C14 | N17 | C21 | 17.7° | 64.6° |
| C14 | N15 | N16 | C12 | 2.0° | 0.4° |
| N15 | C14 | N17 | C18 | 30.2° | 0.0° |
| N15 | C14 | N17 | C21 | 162.8° | 115.4° |
| C14 | N15 | N16 | C22 | 179.3° | 179.7° |
| C12 | N16 | N15 | C22 | 177.3° | 179.9° |
| N16 | C12 | C11 | H28 | 7.6° | 149.7° |
| N16 | C12 | C11 | H29 | 128.3° | 29.6° |
| C12 | N16 | C22 | H38 | 176.9° | 90.0° |
| C12 | N16 | C22 | H39 | 56.9° | 150.0° |
| C12 | N16 | C22 | H40 | 63.1° | 30.0° |
| N16 | N15 | C14 | N17 | 179.9° | 179.8° |
| N15 | N16 | C22 | H38 | 0.0° | 89.8° |
| N15 | N16 | C22 | H39 | 120.0° | 30.1° |
| N15 | N16 | C22 | H40 | 120.0° | 150.2° |
| C14 | N17 | C18 | C21 | 135.5° | 119.6° |
| C14 | N17 | C18 | C19 | 171.7° | 159.1° |
| C14 | N17 | C21 | C20 | 168.3° | 159.0° |
| C14 | N17 | C18 | H30 | 69.3° | 40.3° |
| C14 | N17 | C18 | H31 | 52.6° | 82.2° |
| C14 | N17 | C21 | H36 | 48.8° | 82.1° |
| C14 | N17 | C21 | H37 | 72.3° | 40.2° |
| N17 | C18 | C19 | H30 | 119.0° | 118.8° |
| N17 | C18 | C19 | H31 | 119.0° | 118.9° |
| N17 | C18 | C19 | C20 | 28.7° | 23.9° |
| C18 | N17 | C21 | C20 | 29.8° | 39.5° |
| N17 | C18 | H30 | H31 | 122.8° | 122.5° |
| N17 | C18 | C19 | H33 | 90.6° | 95.0° |
| N17 | C18 | C19 | H32 | 148.1° | 142.7° |
| C18 | N17 | C21 | H36 | 89.7° | 158.3° |
| C18 | N17 | C21 | H37 | 149.2° | 79.4° |
| C18 | C19 | C20 | H33 | 119.3° | 118.9° |
| C18 | C19 | C20 | H32 | 119.4° | 118.9° |
| C19 | C18 | N17 | C21 | 36.2° | 39.5° |
| C18 | C19 | C20 | C21 | 10.9° | 0.0° |
| C19 | C18 | H30 | H31 | 122.8° | 122.3° |
| C18 | C19 | H33 | H32 | 121.9° | 122.2° |
| C18 | C19 | C20 | H35 | 130.2° | 118.9° |
| C18 | C19 | C20 | H34 | 108.4° | 118.8° |
| C19 | C20 | C21 | N17 | 10.1° | 23.8° |
| C19 | C20 | C21 | H35 | 119.3° | 118.9° |
| C19 | C20 | C21 | H34 | 119.3° | 118.9° |
| C20 | C19 | C18 | H30 | 147.8° | 94.9° |
| C20 | C19 | C18 | H31 | 90.3° | 142.8° |
| C20 | C19 | H33 | H32 | 121.9° | 122.2° |
| C19 | C20 | H35 | H34 | 122.1° | 122.2° |
| C19 | C20 | C21 | H36 | 109.3° | 142.6° |
| C19 | C20 | C21 | H37 | 129.5° | 95.0° |
| N17 | C21 | C20 | H36 | 119.4° | 118.8° |
| N17 | C21 | C20 | H37 | 119.4° | 118.9° |
| C21 | N17 | C18 | H30 | 155.2° | 79.3° |
| C21 | N17 | C18 | H31 | 82.9° | 158.3° |
| N17 | C21 | C20 | H35 | 109.2° | 95.1° |
| N17 | C21 | C20 | H34 | 129.4° | 142.7° |
| N17 | C21 | H36 | H37 | 121.7° | 122.4° |
| C21 | C20 | C19 | H33 | 108.4° | 118.9° |
| C21 | C20 | C19 | H32 | 130.3° | 118.9° |
| C21 | C20 | H35 | H34 | 122.1° | 122.1° |
| C20 | C21 | H36 | H37 | 121.7° | 122.4° |
| N16 | C22 | H38 | H39 | 120.0° | 120.0° |
| N16 | C22 | H38 | H40 | 120.0° | 120.0° |
| N16 | C22 | H39 | H40 | 120.0° | 120.0° |
| C23 | C02 | C03 | CL24 | 0.2° | 0.1° |
| C02 | C23 | H42 | H43 | 120.0° | 120.0° |
| C02 | C23 | H42 | H41 | 120.0° | 120.0° |
| C02 | C23 | H43 | H41 | 120.0° | 120.1° |
| C04 | C25 | H45 | H44 | 120.0° | 119.9° |
| C04 | C25 | H45 | H46 | 120.0° | 120.1° |
| C04 | C25 | H44 | H46 | 120.0° | 120.0° |
| H27 | C10 | C11 | H28 | 175.5° | 60.0° |
| H27 | C10 | C11 | H29 | 54.8° | 180.0° |
| H26 | C10 | C11 | H28 | 64.8° | 180.0° |
| H26 | C10 | C11 | H29 | 174.5° | 60.0° |
| H30 | C18 | C19 | H33 | 28.4° | 146.2° |
| H30 | C18 | C19 | H32 | 92.9° | 23.9° |
| H31 | C18 | C19 | H33 | 150.3° | 23.8° |
| H31 | C18 | C19 | H32 | 29.0° | 98.4° |
| H33 | C19 | C20 | H35 | 10.8° | 0.0° |
| H33 | C19 | C20 | H34 | 132.3° | 122.2° |
| H32 | C19 | C20 | H35 | 110.5° | 122.2° |
| H32 | C19 | C20 | H34 | 11.0° | 0.0° |
| H35 | C20 | C21 | H36 | 131.4° | 23.7° |
| H35 | C20 | C21 | H37 | 10.2° | 146.0° |
| H34 | C20 | C21 | H36 | 9.9° | 98.5° |
| H34 | C20 | C21 | H37 | 111.2° | 23.9° |
| H38 | C22 | H39 | H40 | 120.0° | 120.0° |
| H42 | C23 | H43 | H41 | 120.0° | 120.0° |
| H45 | C25 | H44 | H46 | 120.0° | 120.0° |
