IFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.34Å | 1.35Å | Aromatic |
| N02 | C03 | doub | 1.31Å | 1.33Å | Aromatic |
| C03 | N04 | sing | 1.34Å | 1.34Å | Aromatic |
| C01 | N05 | doub | 1.31Å | 1.31Å | Aromatic |
| N04 | N05 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | N06 | sing | 1.40Å | 1.42Å | |
| N06 | C07 | sing | 1.49Å | 1.39Å | |
| C07 | C08 | sing | 1.54Å | 1.50Å | |
| C08 | C09 | sing | 1.54Å | 1.48Å | |
| N06 | C10 | sing | 1.49Å | 1.40Å | |
| C09 | C10 | sing | 1.54Å | 1.50Å | |
| C03 | C11 | sing | 1.51Å | 1.49Å | |
| N04 | C12 | sing | 1.47Å | 1.45Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | N15 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | N16 | sing | 1.33Å | 1.40Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.41Å | Aromatic |
| N15 | N18 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.36Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.45Å | Aromatic |
| C19 | N20 | doub | 1.31Å | 1.42Å | Aromatic |
| N20 | C21 | sing | 1.33Å | 1.37Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.45Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.44Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.49Å | |
| C22 | C24 | sing | 1.51Å | 1.51Å | |
| C21 | C25 | sing | 1.51Å | 1.50Å | |
| C07 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | 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 | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C08 | H29 | sing | 1.09Å | 1.10Å | |
| C08 | H28 | sing | 1.09Å | 1.10Å | |
| C09 | H31 | sing | 1.09Å | 1.10Å | |
| C09 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 106.3° | 109.8° |
| N02 | C01 | N05 | 111.8° | 108.8° |
| N02 | C01 | N06 | 123.4° | 125.6° |
| N02 | C03 | N04 | 108.4° | 108.1° |
| N02 | C03 | C11 | 124.0° | 126.0° |
| C03 | N04 | N05 | 108.5° | 106.5° |
| N04 | C03 | C11 | 127.5° | 125.9° |
| C03 | N04 | C12 | 124.3° | 126.7° |
| C01 | N05 | N04 | 104.8° | 106.8° |
| N05 | C01 | N06 | 124.6° | 125.6° |
| N05 | N04 | C12 | 127.2° | 126.8° |
| C01 | N06 | C07 | 115.0° | 111.0° |
| C01 | N06 | C10 | 124.1° | 111.0° |
| N06 | C07 | C08 | 103.8° | 104.6° |
| C07 | N06 | C10 | 110.3° | 104.2° |
| N06 | C07 | H27 | 110.9° | 110.4° |
| N06 | C07 | H26 | 110.9° | 110.5° |
| C07 | C08 | C09 | 107.7° | 105.1° |
| C08 | C07 | H27 | 110.8° | 110.4° |
| C08 | C07 | H26 | 110.9° | 110.4° |
| C07 | C08 | H29 | 109.9° | 110.3° |
| C07 | C08 | H28 | 109.9° | 110.3° |
| C08 | C09 | C10 | 103.1° | 105.1° |
| C09 | C08 | H29 | 109.9° | 110.4° |
| C09 | C08 | H28 | 109.9° | 110.3° |
| C08 | C09 | H31 | 111.0° | 110.3° |
| C08 | C09 | H30 | 111.1° | 110.3° |
| N06 | C10 | C09 | 108.0° | 104.6° |
| N06 | C10 | H32 | 109.8° | 110.4° |
| N06 | C10 | H33 | 109.9° | 110.4° |
| C09 | C10 | H32 | 109.8° | 110.4° |
| C09 | C10 | H33 | 109.8° | 110.5° |
| C10 | C09 | H31 | 111.0° | 110.4° |
| C10 | C09 | H30 | 111.0° | 110.3° |
| C03 | C11 | C13 | 108.3° | 109.5° |
| C03 | C11 | H34 | 109.8° | 109.5° |
| C03 | C11 | H35 | 109.8° | 109.5° |
| N04 | C12 | H36 | 109.5° | 109.5° |
| N04 | C12 | H37 | 109.4° | 109.4° |
| N04 | C12 | H38 | 109.4° | 109.5° |
| C11 | C13 | C14 | 108.7° | 109.5° |
| C13 | C11 | H34 | 109.7° | 109.4° |
| C13 | C11 | H35 | 109.8° | 109.5° |
| C11 | C13 | H40 | 109.6° | 109.5° |
| C11 | C13 | H39 | 109.6° | 109.5° |
| C13 | C14 | N15 | 123.2° | 125.2° |
| C13 | C14 | N16 | 128.2° | 125.1° |
| C14 | C13 | H40 | 109.7° | 109.5° |
| C14 | C13 | H39 | 109.7° | 109.5° |
| N15 | C14 | N16 | 108.4° | 109.7° |
| C14 | N15 | N18 | 111.3° | 107.1° |
| C14 | N16 | C17 | 103.8° | 109.6° |
| N16 | C17 | N18 | 111.0° | 107.5° |
| N16 | C17 | C22 | 131.0° | 134.0° |
| N15 | N18 | C17 | 105.2° | 106.1° |
| N15 | N18 | C19 | 131.2° | 134.1° |
| C17 | N18 | C19 | 123.5° | 119.7° |
| N18 | C17 | C22 | 118.0° | 118.5° |
| N18 | C19 | N20 | 117.7° | 121.0° |
| N18 | C19 | C23 | 121.9° | 119.5° |
| C19 | N20 | C21 | 120.2° | 121.9° |
| N20 | C19 | C23 | 120.3° | 119.5° |
| N20 | C21 | C22 | 121.5° | 120.4° |
| N20 | C21 | C25 | 115.5° | 119.8° |
| C17 | C22 | C21 | 119.0° | 118.4° |
| C17 | C22 | C24 | 115.8° | 120.8° |
| C21 | C22 | C24 | 125.2° | 120.8° |
| C22 | C21 | C25 | 122.9° | 119.8° |
| C19 | C23 | H42 | 109.5° | 109.5° |
| C19 | C23 | H43 | 109.5° | 109.4° |
| C19 | C23 | H41 | 109.5° | 109.5° |
| C22 | C24 | H45 | 109.5° | 109.5° |
| C22 | C24 | H44 | 109.5° | 109.5° |
| C22 | C24 | H46 | 109.5° | 109.5° |
| C21 | C25 | H47 | 109.5° | 109.5° |
| C21 | C25 | H49 | 109.4° | 109.5° |
| C21 | C25 | H48 | 109.5° | 109.4° |
| H27 | C07 | H26 | 109.5° | 110.4° |
| H32 | C10 | H33 | 109.5° | 110.4° |
| H34 | C11 | H35 | 109.5° | 109.4° |
| H40 | C13 | H39 | 109.5° | 109.4° |
| H42 | C23 | H43 | 109.5° | 109.5° |
| H42 | C23 | H41 | 109.4° | 109.5° |
| H43 | C23 | H41 | 109.5° | 109.5° |
| H45 | C24 | H44 | 109.5° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.5° |
| H44 | C24 | H46 | 109.4° | 109.5° |
| H47 | C25 | H49 | 109.5° | 109.5° |
| H47 | C25 | H48 | 109.5° | 109.5° |
| H49 | C25 | H48 | 109.5° | 109.4° |
| H29 | C08 | H28 | 109.4° | 110.4° |
| H31 | C09 | H30 | 109.5° | 110.4° |
| H36 | C12 | H37 | 109.5° | 109.5° |
| H36 | C12 | H38 | 109.5° | 109.4° |
| H37 | C12 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | N04 | 2.5° | 0.0° |
| N02 | C01 | N05 | N06 | 176.1° | 179.8° |
| N02 | C01 | N05 | N04 | 1.6° | 0.0° |
| N02 | C01 | N06 | C07 | 165.1° | 180.0° |
| N02 | C01 | N06 | C10 | 23.9° | 64.6° |
| C01 | N02 | C03 | C11 | 179.7° | 180.0° |
| N02 | C03 | N04 | C11 | 177.1° | 179.9° |
| C03 | N02 | C01 | N05 | 0.5° | 0.0° |
| N02 | C03 | N04 | N05 | 3.5° | 0.0° |
| C03 | N02 | C01 | N06 | 175.7° | 179.7° |
| N02 | C03 | N04 | C12 | 177.0° | 180.0° |
| N02 | C03 | C11 | C13 | 59.0° | 90.0° |
| N02 | C03 | C11 | H34 | 60.8° | 29.9° |
| N02 | C03 | C11 | H35 | 178.8° | 149.9° |
| C03 | N04 | N05 | C01 | 3.1° | 0.0° |
| C03 | N04 | N05 | C12 | 179.6° | 180.0° |
| N04 | C03 | C11 | C13 | 124.3° | 90.1° |
| N04 | C03 | C11 | H34 | 115.9° | 150.0° |
| N04 | C03 | C11 | H35 | 4.5° | 30.0° |
| C03 | N04 | C12 | H36 | 179.5° | 90.0° |
| C03 | N04 | C12 | H37 | 59.5° | 150.0° |
| C03 | N04 | C12 | H38 | 60.5° | 30.0° |
| N05 | C01 | N06 | C07 | 19.2° | 0.3° |
| N05 | C01 | N06 | C10 | 160.4° | 115.1° |
| C01 | N05 | N04 | C12 | 177.4° | 180.0° |
| N04 | N05 | C01 | N06 | 177.7° | 179.8° |
| N05 | N04 | C03 | C11 | 179.4° | 180.0° |
| N05 | N04 | C12 | H36 | 0.0° | 90.0° |
| N05 | N04 | C12 | H37 | 120.0° | 30.0° |
| N05 | N04 | C12 | H38 | 120.0° | 150.0° |
| C01 | N06 | C07 | C10 | 146.3° | 119.6° |
| C01 | N06 | C07 | C08 | 173.8° | 159.0° |
| C01 | N06 | C10 | C09 | 164.0° | 159.0° |
| C01 | N06 | C07 | H27 | 67.2° | 82.2° |
| C01 | N06 | C07 | H26 | 54.7° | 40.2° |
| C01 | N06 | C10 | H32 | 44.2° | 40.3° |
| C01 | N06 | C10 | H33 | 76.3° | 82.0° |
| N06 | C07 | C08 | H27 | 119.1° | 118.8° |
| N06 | C07 | C08 | H26 | 119.1° | 118.8° |
| N06 | C07 | C08 | C09 | 23.3° | 23.8° |
| C07 | N06 | C10 | C09 | 21.3° | 39.5° |
| N06 | C07 | H27 | H26 | 122.7° | 122.5° |
| C07 | N06 | C10 | H32 | 98.5° | 79.3° |
| C07 | N06 | C10 | H33 | 141.1° | 158.4° |
| N06 | C07 | C08 | H29 | 96.5° | 95.1° |
| N06 | C07 | C08 | H28 | 143.0° | 142.8° |
| C07 | C08 | C09 | H29 | 119.7° | 118.9° |
| C07 | C08 | C09 | H28 | 119.8° | 118.9° |
| C08 | C07 | N06 | C10 | 27.4° | 39.5° |
| C07 | C08 | C09 | C10 | 10.9° | 0.0° |
| C08 | C07 | H27 | H26 | 122.6° | 122.4° |
| C07 | C08 | H29 | H28 | 120.8° | 122.2° |
| C07 | C08 | C09 | H31 | 129.9° | 118.9° |
| C07 | C08 | C09 | H30 | 108.1° | 118.9° |
| C08 | C09 | C10 | N06 | 5.4° | 23.8° |
| C08 | C09 | C10 | H31 | 119.0° | 118.9° |
| C08 | C09 | C10 | H30 | 119.0° | 118.8° |
| C09 | C08 | C07 | H27 | 142.4° | 142.6° |
| C09 | C08 | C07 | H26 | 95.8° | 95.0° |
| C08 | C09 | C10 | H32 | 114.4° | 94.9° |
| C08 | C09 | C10 | H33 | 125.2° | 142.7° |
| C09 | C08 | H29 | H28 | 120.8° | 122.2° |
| C08 | C09 | H31 | H30 | 123.0° | 122.1° |
| N06 | C10 | C09 | H32 | 119.8° | 118.8° |
| N06 | C10 | C09 | H33 | 119.8° | 118.8° |
| C10 | N06 | C07 | H27 | 146.5° | 158.2° |
| C10 | N06 | C07 | H26 | 91.7° | 79.3° |
| N06 | C10 | H32 | H33 | 120.7° | 122.4° |
| N06 | C10 | C09 | H31 | 113.6° | 142.8° |
| N06 | C10 | C09 | H30 | 124.4° | 95.0° |
| C09 | C10 | H32 | H33 | 120.7° | 122.5° |
| C10 | C09 | C08 | H29 | 108.8° | 118.9° |
| C10 | C09 | C08 | H28 | 130.7° | 118.9° |
| C10 | C09 | H31 | H30 | 122.9° | 122.2° |
| C11 | C03 | N04 | C12 | 0.1° | 0.0° |
| C03 | C11 | C13 | H34 | 119.8° | 120.0° |
| C03 | C11 | C13 | H35 | 119.8° | 120.1° |
| C03 | C11 | C13 | C14 | 178.5° | 180.0° |
| C03 | C11 | H34 | H35 | 120.5° | 120.0° |
| C03 | C11 | C13 | H40 | 58.6° | 59.9° |
| C03 | C11 | C13 | H39 | 61.6° | 60.0° |
| N04 | C12 | H36 | H37 | 120.0° | 120.0° |
| N04 | C12 | H36 | H38 | 120.0° | 120.0° |
| N04 | C12 | H37 | H38 | 120.0° | 120.0° |
| C11 | C13 | C14 | H40 | 119.9° | 120.1° |
| C11 | C13 | C14 | H39 | 119.9° | 120.0° |
| C11 | C13 | C14 | N15 | 106.3° | 90.0° |
| C11 | C13 | C14 | N16 | 69.2° | 90.4° |
| C13 | C11 | H34 | H35 | 120.5° | 120.0° |
| C11 | C13 | H40 | H39 | 120.3° | 120.0° |
| C13 | C14 | N15 | N16 | 176.3° | 179.7° |
| C13 | C14 | N16 | C17 | 178.7° | 179.9° |
| C13 | C14 | N15 | N18 | 178.5° | 180.0° |
| C14 | C13 | C11 | H34 | 61.7° | 60.0° |
| C14 | C13 | C11 | H35 | 58.6° | 60.0° |
| C14 | C13 | H40 | H39 | 120.4° | 119.9° |
| N15 | C14 | N16 | C17 | 2.6° | 0.2° |
| C14 | N15 | N18 | C17 | 5.5° | 0.3° |
| C14 | N15 | N18 | C19 | 178.2° | 179.6° |
| N15 | C14 | C13 | H40 | 13.5° | 30.1° |
| N15 | C14 | C13 | H39 | 133.8° | 150.0° |
| N16 | C14 | N15 | N18 | 5.2° | 0.3° |
| C14 | N16 | C17 | N18 | 0.7° | 0.0° |
| C14 | N16 | C17 | C22 | 179.8° | 179.7° |
| N16 | C14 | C13 | H40 | 170.9° | 149.5° |
| N16 | C14 | C13 | H39 | 50.6° | 29.6° |
| N16 | C17 | N18 | N15 | 3.7° | 0.2° |
| N16 | C17 | N18 | C22 | 179.5° | 179.8° |
| N16 | C17 | N18 | C19 | 179.7° | 179.8° |
| N16 | C17 | C22 | C21 | 177.3° | 179.7° |
| N16 | C17 | C22 | C24 | 1.2° | 0.3° |
| N15 | N18 | C17 | C19 | 176.7° | 180.0° |
| N15 | N18 | C19 | N20 | 176.5° | 180.0° |
| N15 | N18 | C17 | C22 | 176.8° | 180.0° |
| N15 | N18 | C19 | C23 | 3.7° | 0.1° |
| C17 | N18 | C19 | N20 | 0.8° | 0.0° |
| N18 | C17 | C22 | C21 | 2.1° | 0.0° |
| C17 | N18 | C19 | C23 | 179.4° | 180.0° |
| N18 | C17 | C22 | C24 | 179.4° | 180.0° |
| N18 | C19 | N20 | C23 | 179.8° | 179.9° |
| N18 | C19 | N20 | C21 | 0.8° | 0.1° |
| C19 | N18 | C17 | C22 | 0.1° | 0.0° |
| N18 | C19 | C23 | H42 | 179.8° | 180.0° |
| N18 | C19 | C23 | H43 | 60.2° | 60.1° |
| N18 | C19 | C23 | H41 | 59.8° | 59.9° |
| C19 | N20 | C21 | C22 | 3.1° | 0.1° |
| C19 | N20 | C21 | C25 | 179.7° | 180.0° |
| N20 | C19 | C23 | H42 | 0.0° | 0.0° |
| N20 | C19 | C23 | H43 | 120.0° | 120.0° |
| N20 | C19 | C23 | H41 | 120.0° | 120.0° |
| N20 | C21 | C22 | C17 | 3.8° | 0.1° |
| N20 | C21 | C22 | C25 | 176.3° | 180.0° |
| C21 | N20 | C19 | C23 | 179.0° | 180.0° |
| N20 | C21 | C22 | C24 | 177.9° | 179.9° |
| N20 | C21 | C25 | H47 | 0.0° | 90.1° |
| N20 | C21 | C25 | H49 | 120.0° | 30.0° |
| N20 | C21 | C25 | H48 | 120.0° | 150.0° |
| C17 | C22 | C21 | C24 | 178.4° | 180.0° |
| C17 | C22 | C21 | C25 | 179.9° | 180.0° |
| C17 | C22 | C24 | H45 | 90.7° | 90.0° |
| C17 | C22 | C24 | H44 | 149.3° | 150.0° |
| C17 | C22 | C24 | H46 | 29.4° | 30.0° |
| C21 | C22 | C24 | H45 | 90.9° | 90.0° |
| C21 | C22 | C24 | H44 | 29.1° | 30.0° |
| C21 | C22 | C24 | H46 | 149.0° | 150.0° |
| C22 | C21 | C25 | H47 | 176.5° | 90.0° |
| C22 | C21 | C25 | H49 | 63.4° | 149.9° |
| C22 | C21 | C25 | H48 | 56.5° | 30.0° |
| C19 | C23 | H42 | H43 | 120.0° | 119.9° |
| C19 | C23 | H42 | H41 | 120.0° | 120.1° |
| C19 | C23 | H43 | H41 | 120.0° | 120.0° |
| C24 | C22 | C21 | C25 | 1.5° | 0.0° |
| C22 | C24 | H45 | H44 | 120.0° | 120.0° |
| C22 | C24 | H45 | H46 | 120.0° | 120.0° |
| C22 | C24 | H44 | H46 | 120.0° | 120.0° |
| C21 | C25 | H47 | H49 | 120.0° | 120.1° |
| C21 | C25 | H47 | H48 | 120.0° | 119.9° |
| C21 | C25 | H49 | H48 | 120.0° | 119.9° |
| H27 | C07 | C08 | H29 | 22.6° | 23.7° |
| H27 | C07 | C08 | H28 | 97.9° | 98.5° |
| H26 | C07 | C08 | H29 | 144.4° | 146.1° |
| H26 | C07 | C08 | H28 | 23.9° | 23.9° |
| H32 | C10 | C09 | H31 | 126.6° | 24.0° |
| H32 | C10 | C09 | H30 | 4.6° | 146.2° |
| H33 | C10 | C09 | H31 | 6.2° | 98.4° |
| H33 | C10 | C09 | H30 | 115.8° | 23.8° |
| H34 | C11 | C13 | H40 | 178.4° | 60.1° |
| H34 | C11 | C13 | H39 | 58.2° | 180.0° |
| H35 | C11 | C13 | H40 | 61.3° | 180.0° |
| H35 | C11 | C13 | H39 | 178.5° | 60.0° |
| H42 | C23 | H43 | H41 | 120.0° | 120.0° |
| H45 | C24 | H44 | H46 | 120.0° | 120.0° |
| H47 | C25 | H49 | H48 | 120.0° | 120.0° |
| H29 | C08 | C09 | H31 | 10.1° | 122.2° |
| H29 | C08 | C09 | H30 | 132.2° | 0.0° |
| H28 | C08 | C09 | H31 | 110.4° | 0.0° |
| H28 | C08 | C09 | H30 | 11.7° | 122.2° |
| H36 | C12 | H37 | H38 | 120.0° | 120.0° |
