IQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.34Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.41Å | Aromatic |
| N01 | C04 | doub | 1.31Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.47Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C03 | C07 | sing | 1.51Å | 1.53Å | |
| C04 | N08 | sing | 1.35Å | 1.45Å | Aromatic |
| C03 | C09 | sing | 1.41Å | 1.44Å | Aromatic |
| N08 | C09 | sing | 1.37Å | 1.35Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| N08 | N12 | sing | 1.40Å | 1.32Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.36Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.48Å | |
| C14 | C15 | sing | 1.51Å | 1.46Å | |
| C15 | N16 | sing | 1.34Å | 1.31Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.28Å | Aromatic |
| C15 | N19 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | N19 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | N20 | sing | 1.40Å | 1.38Å | |
| N16 | C21 | sing | 1.47Å | 1.43Å | |
| N20 | C22 | sing | 1.49Å | 1.41Å | |
| C22 | C23 | sing | 1.54Å | 1.50Å | |
| C23 | C24 | sing | 1.54Å | 1.49Å | |
| N20 | C25 | sing | 1.49Å | 1.40Å | |
| C24 | C25 | sing | 1.54Å | 1.49Å | |
| C02 | H26 | sing | 1.08Å | 1.08Å | |
| C05 | H27 | sing | 1.09Å | 1.10Å | |
| C05 | H28 | sing | 1.09Å | 1.10Å | |
| C06 | H29 | sing | 1.09Å | 1.10Å | |
| C06 | H30 | sing | 1.09Å | 1.10Å | |
| C06 | H31 | sing | 1.09Å | 1.10Å | |
| C07 | H33 | sing | 1.09Å | 1.10Å | |
| C07 | H34 | sing | 1.09Å | 1.10Å | |
| C07 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 125.5° | 120.4° |
| C02 | N01 | C04 | 119.1° | 121.9° |
| N01 | C02 | H26 | 117.3° | 119.8° |
| C02 | C03 | C07 | 122.3° | 120.8° |
| C02 | C03 | C09 | 115.9° | 118.4° |
| C03 | C02 | H26 | 117.2° | 119.8° |
| N01 | C04 | C05 | 125.9° | 119.5° |
| N01 | C04 | N08 | 115.0° | 121.0° |
| C04 | C05 | C06 | 109.3° | 109.5° |
| C05 | C04 | N08 | 119.0° | 119.5° |
| C04 | C05 | H27 | 109.5° | 109.5° |
| C04 | C05 | H28 | 109.5° | 109.5° |
| C06 | C05 | H27 | 109.5° | 109.5° |
| C06 | C05 | H28 | 109.5° | 109.5° |
| C05 | C06 | H29 | 109.5° | 109.5° |
| C05 | C06 | H30 | 109.5° | 109.4° |
| C05 | C06 | H31 | 109.4° | 109.4° |
| C07 | C03 | C09 | 121.8° | 120.8° |
| C03 | C07 | H33 | 109.5° | 109.4° |
| C03 | C07 | H34 | 109.4° | 109.5° |
| C03 | C07 | H32 | 109.5° | 109.5° |
| C04 | N08 | C09 | 126.1° | 119.7° |
| C04 | N08 | N12 | 127.5° | 134.2° |
| C03 | C09 | N08 | 118.4° | 118.5° |
| C03 | C09 | N10 | 131.1° | 134.0° |
| N08 | C09 | N10 | 110.5° | 107.5° |
| C09 | N08 | N12 | 106.4° | 106.1° |
| C09 | N10 | C11 | 103.8° | 109.6° |
| N10 | C11 | N12 | 109.4° | 109.7° |
| N10 | C11 | C13 | 127.2° | 125.2° |
| N08 | N12 | C11 | 109.8° | 107.2° |
| N12 | C11 | C13 | 123.4° | 125.2° |
| C11 | C13 | C14 | 107.4° | 109.5° |
| C11 | C13 | H35 | 110.0° | 109.4° |
| C11 | C13 | H36 | 110.0° | 109.4° |
| C13 | C14 | C15 | 107.9° | 109.4° |
| C14 | C13 | H35 | 110.0° | 109.5° |
| C14 | C13 | H36 | 110.0° | 109.5° |
| C13 | C14 | H38 | 109.8° | 109.5° |
| C13 | C14 | H37 | 109.9° | 109.5° |
| C14 | C15 | N16 | 125.3° | 125.9° |
| C14 | C15 | N19 | 125.9° | 126.0° |
| C15 | C14 | H38 | 109.8° | 109.5° |
| C15 | C14 | H37 | 109.9° | 109.4° |
| C15 | N16 | N17 | 108.4° | 106.5° |
| N16 | C15 | N19 | 108.7° | 108.1° |
| C15 | N16 | C21 | 123.5° | 126.7° |
| N16 | N17 | C18 | 105.3° | 106.7° |
| N17 | N16 | C21 | 128.1° | 126.8° |
| N17 | C18 | N19 | 111.0° | 108.8° |
| N17 | C18 | N20 | 122.4° | 125.6° |
| C15 | N19 | C18 | 106.5° | 109.8° |
| N19 | C18 | N20 | 126.6° | 125.6° |
| C18 | N20 | C22 | 127.6° | 111.0° |
| C18 | N20 | C25 | 121.9° | 111.0° |
| N16 | C21 | H39 | 109.5° | 109.5° |
| N16 | C21 | H40 | 109.4° | 109.5° |
| N16 | C21 | H41 | 109.5° | 109.5° |
| N20 | C22 | C23 | 107.7° | 104.6° |
| C22 | N20 | C25 | 109.9° | 104.2° |
| N20 | C22 | H42 | 109.9° | 110.4° |
| N20 | C22 | H43 | 109.9° | 110.5° |
| C22 | C23 | C24 | 103.0° | 105.0° |
| C23 | C22 | H42 | 109.9° | 110.4° |
| C23 | C22 | H43 | 109.9° | 110.4° |
| C22 | C23 | H44 | 111.1° | 110.3° |
| C22 | C23 | H45 | 111.1° | 110.3° |
| C23 | C24 | C25 | 108.2° | 105.0° |
| C24 | C23 | H44 | 111.1° | 110.3° |
| C24 | C23 | H45 | 111.1° | 110.3° |
| C23 | C24 | H46 | 109.8° | 110.3° |
| C23 | C24 | H47 | 109.8° | 110.3° |
| N20 | C25 | C24 | 106.2° | 104.6° |
| N20 | C25 | H49 | 110.3° | 110.4° |
| N20 | C25 | H48 | 110.3° | 110.5° |
| C25 | C24 | H46 | 109.8° | 110.3° |
| C25 | C24 | H47 | 109.8° | 110.4° |
| C24 | C25 | H49 | 110.3° | 110.4° |
| C24 | C25 | H48 | 110.3° | 110.4° |
| H27 | C05 | H28 | 109.4° | 109.4° |
| H29 | C06 | H30 | 109.4° | 109.5° |
| H29 | C06 | H31 | 109.5° | 109.5° |
| H30 | C06 | H31 | 109.5° | 109.5° |
| H33 | C07 | H34 | 109.5° | 109.5° |
| H33 | C07 | H32 | 109.4° | 109.4° |
| H34 | C07 | H32 | 109.5° | 109.5° |
| H35 | C13 | H36 | 109.5° | 109.5° |
| H39 | C21 | H40 | 109.5° | 109.4° |
| H39 | C21 | H41 | 109.5° | 109.5° |
| H40 | C21 | H41 | 109.5° | 109.5° |
| H42 | C22 | H43 | 109.4° | 110.3° |
| H44 | C23 | H45 | 109.5° | 110.4° |
| H46 | C24 | H47 | 109.5° | 110.4° |
| H49 | C25 | H48 | 109.5° | 110.4° |
| H38 | C14 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H26 | 180.0° | 179.7° |
| C02 | N01 | C04 | C05 | 178.7° | 179.8° |
| N01 | C02 | C03 | C07 | 178.7° | 179.8° |
| C02 | N01 | C04 | N08 | 0.5° | 0.6° |
| N01 | C02 | C03 | C09 | 1.0° | 0.3° |
| C03 | C02 | N01 | C04 | 1.1° | 0.0° |
| C02 | C03 | C07 | C09 | 177.6° | 179.9° |
| C02 | C03 | C09 | N08 | 0.4° | 0.1° |
| C02 | C03 | C09 | N10 | 179.0° | 180.0° |
| C02 | C03 | C07 | H33 | 88.8° | 0.0° |
| C02 | C03 | C07 | H34 | 151.2° | 120.0° |
| C02 | C03 | C07 | H32 | 31.2° | 120.0° |
| N01 | C04 | C05 | N08 | 178.2° | 179.2° |
| N01 | C04 | C05 | C06 | 8.2° | 0.8° |
| N01 | C04 | N08 | C09 | 0.0° | 0.8° |
| N01 | C04 | N08 | N12 | 176.0° | 179.9° |
| C04 | N01 | C02 | H26 | 178.9° | 179.7° |
| N01 | C04 | C05 | H27 | 128.2° | 120.8° |
| N01 | C04 | C05 | H28 | 111.8° | 119.2° |
| C04 | C05 | C06 | H27 | 120.0° | 120.0° |
| C04 | C05 | C06 | H28 | 120.0° | 120.0° |
| C05 | C04 | N08 | C09 | 178.4° | 180.0° |
| C05 | C04 | N08 | N12 | 2.4° | 0.7° |
| C04 | C05 | H27 | H28 | 120.1° | 120.0° |
| C04 | C05 | C06 | H29 | 180.0° | 60.0° |
| C04 | C05 | C06 | H30 | 60.0° | 180.0° |
| C04 | C05 | C06 | H31 | 60.0° | 60.0° |
| C06 | C05 | C04 | N08 | 170.0° | 179.9° |
| C06 | C05 | H27 | H28 | 120.1° | 120.0° |
| C05 | C06 | H29 | H30 | 120.0° | 119.9° |
| C05 | C06 | H29 | H31 | 120.0° | 120.0° |
| C05 | C06 | H30 | H31 | 120.0° | 119.9° |
| C07 | C03 | C09 | N08 | 178.2° | 180.0° |
| C07 | C03 | C09 | N10 | 1.2° | 0.1° |
| C07 | C03 | C02 | H26 | 1.2° | 0.1° |
| C03 | C07 | H33 | H34 | 120.0° | 120.0° |
| C03 | C07 | H33 | H32 | 120.0° | 120.0° |
| C03 | C07 | H34 | H32 | 120.0° | 120.1° |
| C04 | N08 | C09 | C03 | 0.0° | 0.5° |
| C04 | N08 | C09 | N12 | 176.7° | 179.5° |
| C04 | N08 | C09 | N10 | 179.5° | 179.5° |
| C04 | N08 | N12 | C11 | 179.7° | 179.4° |
| N08 | C04 | C05 | H27 | 50.0° | 60.0° |
| N08 | C04 | C05 | H28 | 70.0° | 60.0° |
| C03 | C09 | N08 | N10 | 179.5° | 179.9° |
| C03 | C09 | N10 | C11 | 178.2° | 180.0° |
| C03 | C09 | N08 | N12 | 176.7° | 180.0° |
| C09 | C03 | C02 | H26 | 179.0° | 180.0° |
| C09 | C03 | C07 | H33 | 88.8° | 180.0° |
| C09 | C03 | C07 | H34 | 31.2° | 60.0° |
| C09 | C03 | C07 | H32 | 151.2° | 60.1° |
| N08 | C09 | N10 | C11 | 2.3° | 0.1° |
| C09 | N08 | N12 | C11 | 3.7° | 0.0° |
| N10 | C09 | N08 | N12 | 3.8° | 0.0° |
| C09 | N10 | C11 | N12 | 0.0° | 0.1° |
| C09 | N10 | C11 | C13 | 179.8° | 180.0° |
| N10 | C11 | N12 | N08 | 2.3° | 0.0° |
| N10 | C11 | N12 | C13 | 179.8° | 179.9° |
| N10 | C11 | C13 | C14 | 75.4° | 90.0° |
| N10 | C11 | C13 | H35 | 44.3° | 30.1° |
| N10 | C11 | C13 | H36 | 164.9° | 150.1° |
| N08 | N12 | C11 | C13 | 177.8° | 180.0° |
| N12 | C11 | C13 | C14 | 104.4° | 89.9° |
| N12 | C11 | C13 | H35 | 135.9° | 150.0° |
| N12 | C11 | C13 | H36 | 15.3° | 30.0° |
| C11 | C13 | C14 | H35 | 119.7° | 119.9° |
| C11 | C13 | C14 | H36 | 119.7° | 120.0° |
| C11 | C13 | C14 | C15 | 174.7° | 180.0° |
| C11 | C13 | H35 | H36 | 120.9° | 119.9° |
| C11 | C13 | C14 | H38 | 65.5° | 60.0° |
| C11 | C13 | C14 | H37 | 55.0° | 60.0° |
| C13 | C14 | C15 | H38 | 119.7° | 120.0° |
| C13 | C14 | C15 | H37 | 119.8° | 120.0° |
| C13 | C14 | C15 | N16 | 127.6° | 90.0° |
| C13 | C14 | C15 | N19 | 53.8° | 90.3° |
| C14 | C13 | H35 | H36 | 120.9° | 120.1° |
| C13 | C14 | H38 | H37 | 120.7° | 120.0° |
| C14 | C15 | N16 | N19 | 178.8° | 179.8° |
| C14 | C15 | N16 | N17 | 179.6° | 179.7° |
| C14 | C15 | N19 | C18 | 179.3° | 179.7° |
| C14 | C15 | N16 | C21 | 0.2° | 0.2° |
| C15 | C14 | C13 | H35 | 55.1° | 60.0° |
| C15 | C14 | C13 | H36 | 65.6° | 60.1° |
| C15 | C14 | H38 | H37 | 120.7° | 120.0° |
| C15 | N16 | N17 | C21 | 179.8° | 180.0° |
| C15 | N16 | N17 | C18 | 0.6° | 0.0° |
| N16 | C15 | N19 | C18 | 1.8° | 0.0° |
| C15 | N16 | C21 | H39 | 179.8° | 90.0° |
| C15 | N16 | C21 | H40 | 59.8° | 150.0° |
| C15 | N16 | C21 | H41 | 60.2° | 30.0° |
| N16 | C15 | C14 | H38 | 7.9° | 30.0° |
| N16 | C15 | C14 | H37 | 112.6° | 150.0° |
| N17 | N16 | C15 | N19 | 1.5° | 0.0° |
| N16 | N17 | C18 | N19 | 0.6° | 0.0° |
| N16 | N17 | C18 | N20 | 179.3° | 180.0° |
| N17 | N16 | C21 | H39 | 0.0° | 90.0° |
| N17 | N16 | C21 | H40 | 120.0° | 30.0° |
| N17 | N16 | C21 | H41 | 120.0° | 150.0° |
| N17 | C18 | N19 | C15 | 1.5° | 0.0° |
| N17 | C18 | N19 | N20 | 178.7° | 180.0° |
| C18 | N17 | N16 | C21 | 179.6° | 180.0° |
| N17 | C18 | N20 | C22 | 177.5° | 0.0° |
| N17 | C18 | N20 | C25 | 11.9° | 115.4° |
| C15 | N19 | C18 | N20 | 179.8° | 180.0° |
| N19 | C15 | N16 | C21 | 178.6° | 180.0° |
| N19 | C15 | C14 | H38 | 173.5° | 149.7° |
| N19 | C15 | C14 | H37 | 66.0° | 29.7° |
| N19 | C18 | N20 | C22 | 1.1° | 180.0° |
| N19 | C18 | N20 | C25 | 169.5° | 64.5° |
| C18 | N20 | C22 | C25 | 171.5° | 119.6° |
| C18 | N20 | C22 | C23 | 164.7° | 159.1° |
| C18 | N20 | C25 | C24 | 170.4° | 159.1° |
| C18 | N20 | C22 | H42 | 45.0° | 40.3° |
| C18 | N20 | C22 | H43 | 75.5° | 82.1° |
| C18 | N20 | C25 | H49 | 70.1° | 82.1° |
| C18 | N20 | C25 | H48 | 50.9° | 40.2° |
| N16 | C21 | H39 | H40 | 120.0° | 120.0° |
| N16 | C21 | H39 | H41 | 120.0° | 120.0° |
| N16 | C21 | H40 | H41 | 120.0° | 120.0° |
| N20 | C22 | C23 | H42 | 119.7° | 118.8° |
| N20 | C22 | C23 | H43 | 119.7° | 118.9° |
| N20 | C22 | C23 | C24 | 19.4° | 23.8° |
| C22 | N20 | C25 | C24 | 17.5° | 39.5° |
| N20 | C22 | H42 | H43 | 120.8° | 122.5° |
| N20 | C22 | C23 | H44 | 99.6° | 95.0° |
| N20 | C22 | C23 | H45 | 138.3° | 142.7° |
| C22 | N20 | C25 | H49 | 102.0° | 158.3° |
| C22 | N20 | C25 | H48 | 137.0° | 79.4° |
| C22 | C23 | C24 | H44 | 119.0° | 118.9° |
| C22 | C23 | C24 | H45 | 118.9° | 118.9° |
| C23 | C22 | N20 | C25 | 23.7° | 39.5° |
| C22 | C23 | C24 | C25 | 8.9° | 0.0° |
| C23 | C22 | H42 | H43 | 120.8° | 122.3° |
| C22 | C23 | H44 | H45 | 123.0° | 122.2° |
| C22 | C23 | C24 | H46 | 128.7° | 118.9° |
| C22 | C23 | C24 | H47 | 110.9° | 118.9° |
| C23 | C24 | C25 | N20 | 4.6° | 23.8° |
| C23 | C24 | C25 | H46 | 119.8° | 118.9° |
| C23 | C24 | C25 | H47 | 119.8° | 118.8° |
| C24 | C23 | C22 | H42 | 139.1° | 95.0° |
| C24 | C23 | C22 | H43 | 100.3° | 142.8° |
| C24 | C23 | H44 | H45 | 123.0° | 122.2° |
| C23 | C24 | H46 | H47 | 120.6° | 122.1° |
| C23 | C24 | C25 | H49 | 114.9° | 142.6° |
| C23 | C24 | C25 | H48 | 124.0° | 95.0° |
| N20 | C25 | C24 | H49 | 119.5° | 118.8° |
| N20 | C25 | C24 | H48 | 119.5° | 118.9° |
| C25 | N20 | C22 | H42 | 143.5° | 79.3° |
| C25 | N20 | C22 | H43 | 96.0° | 158.3° |
| N20 | C25 | C24 | H46 | 115.2° | 95.1° |
| N20 | C25 | C24 | H47 | 124.3° | 142.7° |
| N20 | C25 | H49 | H48 | 121.5° | 122.4° |
| C25 | C24 | C23 | H44 | 110.1° | 118.9° |
| C25 | C24 | C23 | H45 | 127.8° | 118.9° |
| C25 | C24 | H46 | H47 | 120.6° | 122.2° |
| C24 | C25 | H49 | H48 | 121.5° | 122.4° |
| H27 | C05 | C06 | H29 | 60.0° | 60.0° |
| H27 | C05 | C06 | H30 | 180.0° | 60.0° |
| H27 | C05 | C06 | H31 | 60.0° | 180.0° |
| H28 | C05 | C06 | H29 | 60.0° | 180.0° |
| H28 | C05 | C06 | H30 | 60.0° | 60.0° |
| H28 | C05 | C06 | H31 | 180.0° | 60.0° |
| H29 | C06 | H30 | H31 | 120.0° | 120.1° |
| H33 | C07 | H34 | H32 | 120.0° | 120.0° |
| H35 | C13 | C14 | H38 | 174.8° | 180.0° |
| H35 | C13 | C14 | H37 | 64.7° | 59.9° |
| H36 | C13 | C14 | H38 | 54.1° | 59.9° |
| H36 | C13 | C14 | H37 | 174.6° | 180.0° |
| H39 | C21 | H40 | H41 | 120.0° | 120.0° |
| H42 | C22 | C23 | H44 | 20.2° | 146.2° |
| H42 | C22 | C23 | H45 | 101.9° | 23.9° |
| H43 | C22 | C23 | H44 | 140.7° | 23.9° |
| H43 | C22 | C23 | H45 | 18.6° | 98.3° |
| H44 | C23 | C24 | H46 | 9.7° | 0.0° |
| H44 | C23 | C24 | H47 | 130.1° | 122.2° |
| H45 | C23 | C24 | H46 | 112.4° | 122.2° |
| H45 | C23 | C24 | H47 | 8.0° | 0.0° |
| H46 | C24 | C25 | H49 | 125.3° | 23.7° |
| H46 | C24 | C25 | H48 | 4.3° | 146.1° |
| H47 | C24 | C25 | H49 | 4.8° | 98.5° |
| H47 | C24 | C25 | H48 | 116.2° | 23.8° |
