IHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.40Å | 1.45Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.45Å | Aromatic |
| C01 | C04 | doub | 1.35Å | 1.45Å | Aromatic |
| C01 | C05 | sing | 1.51Å | 1.47Å | |
| C05 | F06 | sing | 1.40Å | 1.33Å | |
| C05 | F07 | sing | 1.40Å | 1.34Å | |
| C05 | F08 | sing | 1.40Å | 1.35Å | |
| C04 | N09 | sing | 1.36Å | 1.47Å | Aromatic |
| C03 | C10 | sing | 1.41Å | 1.52Å | Aromatic |
| N09 | C10 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | N11 | doub | 1.33Å | 1.38Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.41Å | Aromatic |
| N09 | N13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | N17 | doub | 1.31Å | 1.36Å | Aromatic |
| N17 | C18 | sing | 1.34Å | 1.35Å | Aromatic |
| C18 | N19 | doub | 1.31Å | 1.35Å | Aromatic |
| C16 | N20 | sing | 1.34Å | 1.35Å | Aromatic |
| N19 | N20 | sing | 1.40Å | 1.35Å | Aromatic |
| N20 | C21 | sing | 1.46Å | 1.46Å | |
| C18 | N22 | sing | 1.40Å | 1.42Å | |
| N22 | C23 | sing | 1.48Å | 1.42Å | |
| C23 | C24 | sing | 1.54Å | 1.49Å | |
| C24 | C25 | sing | 1.55Å | 1.50Å | |
| N22 | C26 | sing | 1.49Å | 1.44Å | |
| C25 | C26 | sing | 1.55Å | 1.51Å | |
| C02 | H27 | sing | 1.08Å | 1.08Å | |
| C04 | H29 | sing | 1.08Å | 1.08Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C03 | H28 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.9° | 119.6° |
| C02 | C01 | C04 | 121.6° | 120.2° |
| C02 | C01 | C05 | 122.9° | 119.9° |
| C01 | C02 | H27 | 120.1° | 120.2° |
| C02 | C03 | C10 | 118.4° | 119.3° |
| C03 | C02 | H27 | 120.1° | 120.2° |
| C02 | C03 | H28 | 120.8° | 120.4° |
| C04 | C01 | C05 | 115.5° | 119.9° |
| C01 | C04 | N09 | 118.6° | 120.5° |
| C01 | C04 | H29 | 120.7° | 119.8° |
| C01 | C05 | F06 | 106.5° | 109.5° |
| C01 | C05 | F07 | 106.4° | 109.5° |
| C01 | C05 | F08 | 111.2° | 109.5° |
| F06 | C05 | F07 | 107.9° | 109.4° |
| F06 | C05 | F08 | 110.2° | 109.4° |
| F07 | C05 | F08 | 114.3° | 109.4° |
| C04 | N09 | C10 | 121.5° | 120.6° |
| C04 | N09 | N13 | 130.3° | 133.2° |
| N09 | C04 | H29 | 120.7° | 119.7° |
| C03 | C10 | N09 | 120.0° | 119.7° |
| C03 | C10 | N11 | 132.3° | 132.9° |
| C10 | C03 | H28 | 120.8° | 120.3° |
| N09 | C10 | N11 | 107.7° | 107.4° |
| C10 | N09 | N13 | 108.2° | 106.2° |
| C10 | N11 | C12 | 107.0° | 109.7° |
| N11 | C12 | N13 | 109.3° | 109.7° |
| N11 | C12 | C14 | 125.8° | 125.2° |
| N09 | N13 | C12 | 107.7° | 107.1° |
| N13 | C12 | C14 | 124.9° | 125.2° |
| C12 | C14 | C15 | 104.0° | 109.4° |
| C12 | C14 | H31 | 110.8° | 109.5° |
| C12 | C14 | H30 | 110.8° | 109.5° |
| C14 | C15 | C16 | 107.6° | 109.5° |
| C14 | C15 | H32 | 109.9° | 109.5° |
| C14 | C15 | H33 | 109.9° | 109.5° |
| C15 | C14 | H31 | 110.8° | 109.4° |
| C15 | C14 | H30 | 110.8° | 109.4° |
| C15 | C16 | N17 | 126.2° | 125.8° |
| C15 | C16 | N20 | 123.8° | 125.9° |
| C16 | C15 | H32 | 109.9° | 109.5° |
| C16 | C15 | H33 | 109.9° | 109.5° |
| C16 | N17 | C18 | 105.2° | 109.8° |
| N17 | C16 | N20 | 110.0° | 108.2° |
| N17 | C18 | N19 | 110.2° | 108.7° |
| N17 | C18 | N22 | 125.6° | 125.6° |
| C18 | N19 | N20 | 107.3° | 106.8° |
| N19 | C18 | N22 | 124.2° | 125.6° |
| C16 | N20 | N19 | 107.2° | 106.5° |
| C16 | N20 | C21 | 125.0° | 126.7° |
| N19 | N20 | C21 | 127.8° | 126.8° |
| N20 | C21 | H34 | 109.5° | 109.5° |
| N20 | C21 | H35 | 109.4° | 109.4° |
| N20 | C21 | H36 | 109.5° | 109.5° |
| C18 | N22 | C23 | 135.5° | 111.0° |
| C18 | N22 | C26 | 112.5° | 111.0° |
| N22 | C23 | C24 | 106.2° | 107.0° |
| C23 | N22 | C26 | 111.6° | 105.9° |
| N22 | C23 | H37 | 110.3° | 110.0° |
| N22 | C23 | H38 | 110.3° | 110.1° |
| C23 | C24 | C25 | 104.2° | 105.1° |
| C24 | C23 | H37 | 110.3° | 109.9° |
| C24 | C23 | H38 | 110.3° | 109.9° |
| C23 | C24 | H39 | 110.8° | 110.3° |
| C23 | C24 | H40 | 110.8° | 110.3° |
| C24 | C25 | C26 | 104.9° | 103.0° |
| C25 | C24 | H39 | 110.8° | 110.3° |
| C25 | C24 | H40 | 110.8° | 110.3° |
| C24 | C25 | H41 | 110.6° | 110.7° |
| C24 | C25 | H42 | 110.6° | 110.7° |
| N22 | C26 | C25 | 104.9° | 103.2° |
| N22 | C26 | H44 | 110.6° | 110.7° |
| N22 | C26 | H43 | 110.6° | 110.8° |
| C26 | C25 | H41 | 110.6° | 110.7° |
| C26 | C25 | H42 | 110.6° | 110.7° |
| C25 | C26 | H44 | 110.6° | 110.7° |
| C25 | C26 | H43 | 110.6° | 110.6° |
| H32 | C15 | H33 | 109.5° | 109.4° |
| H34 | C21 | H35 | 109.5° | 109.4° |
| H34 | C21 | H36 | 109.4° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.4° |
| H37 | C23 | H38 | 109.5° | 109.9° |
| H39 | C24 | H40 | 109.5° | 110.4° |
| H41 | C25 | H42 | 109.5° | 110.7° |
| H44 | C26 | H43 | 109.5° | 110.7° |
| H31 | C14 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H27 | 180.0° | 180.0° |
| C02 | C01 | C04 | C05 | 179.0° | 179.8° |
| C02 | C01 | C05 | F06 | 72.8° | 85.0° |
| C02 | C01 | C05 | F07 | 172.2° | 34.9° |
| C02 | C01 | C05 | F08 | 47.2° | 155.0° |
| C02 | C01 | C04 | N09 | 0.2° | 0.0° |
| C01 | C02 | C03 | C10 | 0.3° | 0.0° |
| C02 | C01 | C04 | H29 | 179.8° | 179.9° |
| C01 | C02 | C03 | H28 | 179.7° | 180.0° |
| C03 | C02 | C01 | C04 | 0.0° | 0.0° |
| C03 | C02 | C01 | C05 | 179.0° | 179.7° |
| C02 | C03 | C10 | H28 | 180.0° | 180.0° |
| C02 | C03 | C10 | N09 | 0.6° | 0.0° |
| C02 | C03 | C10 | N11 | 179.4° | 179.9° |
| C04 | C01 | C05 | F06 | 106.2° | 94.7° |
| C04 | C01 | C05 | F07 | 8.8° | 145.3° |
| C04 | C01 | C05 | F08 | 133.8° | 25.3° |
| C01 | C04 | N09 | H29 | 180.0° | 180.0° |
| C01 | C04 | N09 | C10 | 0.6° | 0.0° |
| C01 | C04 | N09 | N13 | 178.2° | 180.0° |
| C04 | C01 | C02 | H27 | 179.9° | 180.0° |
| C01 | C05 | F06 | F07 | 113.9° | 120.1° |
| C01 | C05 | F06 | F08 | 120.7° | 120.0° |
| C01 | C05 | F07 | F08 | 123.1° | 120.1° |
| C05 | C01 | C04 | N09 | 179.2° | 179.7° |
| C05 | C01 | C02 | H27 | 1.0° | 0.2° |
| C05 | C01 | C04 | H29 | 0.8° | 0.3° |
| F06 | C05 | F07 | F08 | 122.9° | 119.9° |
| C04 | N09 | C10 | C03 | 0.8° | 0.0° |
| C04 | N09 | C10 | N13 | 178.1° | 180.0° |
| C04 | N09 | C10 | N11 | 179.8° | 180.0° |
| C04 | N09 | N13 | C12 | 179.1° | 180.0° |
| C03 | C10 | N09 | N11 | 179.0° | 179.9° |
| C03 | C10 | N11 | C12 | 179.2° | 180.0° |
| C03 | C10 | N09 | N13 | 178.9° | 180.0° |
| C10 | C03 | C02 | H27 | 179.7° | 180.0° |
| N09 | C10 | N11 | C12 | 0.4° | 0.0° |
| C10 | N09 | N13 | C12 | 3.0° | 0.0° |
| C10 | N09 | C04 | H29 | 179.4° | 179.9° |
| N09 | C10 | C03 | H28 | 179.3° | 180.0° |
| N11 | C10 | N09 | N13 | 2.1° | 0.1° |
| C10 | N11 | C12 | N13 | 1.5° | 0.0° |
| C10 | N11 | C12 | C14 | 179.0° | 179.9° |
| N11 | C10 | C03 | H28 | 0.6° | 0.1° |
| N11 | C12 | N13 | N09 | 2.8° | 0.0° |
| N11 | C12 | N13 | C14 | 177.6° | 179.9° |
| N11 | C12 | C14 | C15 | 65.2° | 90.1° |
| N11 | C12 | C14 | H31 | 54.0° | 29.9° |
| N11 | C12 | C14 | H30 | 175.7° | 150.0° |
| N09 | N13 | C12 | C14 | 179.6° | 179.9° |
| N13 | N09 | C04 | H29 | 1.7° | 0.0° |
| N13 | C12 | C14 | C15 | 112.0° | 90.0° |
| N13 | C12 | C14 | H31 | 128.8° | 150.0° |
| N13 | C12 | C14 | H30 | 7.1° | 29.9° |
| C12 | C14 | C15 | H31 | 119.1° | 120.0° |
| C12 | C14 | C15 | H30 | 119.1° | 120.0° |
| C12 | C14 | C15 | C16 | 158.8° | 180.0° |
| C12 | C14 | C15 | H32 | 81.5° | 60.0° |
| C12 | C14 | C15 | H33 | 39.1° | 60.0° |
| C12 | C14 | H31 | H30 | 122.6° | 120.1° |
| C14 | C15 | C16 | H32 | 119.7° | 120.0° |
| C14 | C15 | C16 | H33 | 119.7° | 120.0° |
| C14 | C15 | C16 | N17 | 60.6° | 90.1° |
| C14 | C15 | C16 | N20 | 120.8° | 90.3° |
| C14 | C15 | H32 | H33 | 120.8° | 120.0° |
| C15 | C14 | H31 | H30 | 122.5° | 119.9° |
| C15 | C16 | N17 | N20 | 178.8° | 179.7° |
| C15 | C16 | N17 | C18 | 179.0° | 180.0° |
| C15 | C16 | N20 | N19 | 178.8° | 180.0° |
| C15 | C16 | N20 | C21 | 0.2° | 0.0° |
| C16 | C15 | H32 | H33 | 120.9° | 120.1° |
| C16 | C15 | C14 | H31 | 39.7° | 60.0° |
| C16 | C15 | C14 | H30 | 82.1° | 59.9° |
| C16 | N17 | C18 | N19 | 1.2° | 0.1° |
| N17 | C16 | N20 | N19 | 2.4° | 0.3° |
| N17 | C16 | N20 | C21 | 179.0° | 179.8° |
| C16 | N17 | C18 | N22 | 178.7° | 179.8° |
| N17 | C16 | C15 | H32 | 179.7° | 150.0° |
| N17 | C16 | C15 | H33 | 59.1° | 30.0° |
| N17 | C18 | N19 | N22 | 180.0° | 180.0° |
| C18 | N17 | C16 | N20 | 2.3° | 0.3° |
| N17 | C18 | N19 | N20 | 0.2° | 0.0° |
| N17 | C18 | N22 | C23 | 8.5° | 180.0° |
| N17 | C18 | N22 | C26 | 179.5° | 62.6° |
| C18 | N19 | N20 | C16 | 1.6° | 0.2° |
| C18 | N19 | N20 | C21 | 179.9° | 179.8° |
| N19 | C18 | N22 | C23 | 171.5° | 0.0° |
| N19 | C18 | N22 | C26 | 0.5° | 117.5° |
| C16 | N20 | N19 | C21 | 178.5° | 180.0° |
| N20 | C16 | C15 | H32 | 1.1° | 29.7° |
| N20 | C16 | C15 | H33 | 119.4° | 149.7° |
| C16 | N20 | C21 | H34 | 178.3° | 90.0° |
| C16 | N20 | C21 | H35 | 58.3° | 150.0° |
| C16 | N20 | C21 | H36 | 61.7° | 30.0° |
| N20 | N19 | C18 | N22 | 179.8° | 180.0° |
| N19 | N20 | C21 | H34 | 0.0° | 90.0° |
| N19 | N20 | C21 | H35 | 120.0° | 30.0° |
| N19 | N20 | C21 | H36 | 120.0° | 150.0° |
| N20 | C21 | H34 | H35 | 120.0° | 120.0° |
| N20 | C21 | H34 | H36 | 120.0° | 120.1° |
| N20 | C21 | H35 | H36 | 120.0° | 120.0° |
| C18 | N22 | C23 | C26 | 172.0° | 120.5° |
| C18 | N22 | C23 | C24 | 161.0° | 145.9° |
| C18 | N22 | C26 | C25 | 178.7° | 159.7° |
| C18 | N22 | C23 | H37 | 41.6° | 94.8° |
| C18 | N22 | C23 | H38 | 79.5° | 26.4° |
| C18 | N22 | C26 | H44 | 59.4° | 41.3° |
| C18 | N22 | C26 | H43 | 62.0° | 81.8° |
| N22 | C23 | C24 | H37 | 119.5° | 119.4° |
| N22 | C23 | C24 | H38 | 119.5° | 119.6° |
| N22 | C23 | C24 | C25 | 24.7° | 1.2° |
| C23 | N22 | C26 | C25 | 7.3° | 39.2° |
| N22 | C23 | H37 | H38 | 121.5° | 121.4° |
| N22 | C23 | C24 | H39 | 94.5° | 120.1° |
| N22 | C23 | C24 | H40 | 143.8° | 117.7° |
| C23 | N22 | C26 | H44 | 126.6° | 79.2° |
| C23 | N22 | C26 | H43 | 112.0° | 157.7° |
| C23 | C24 | C25 | H39 | 119.2° | 118.9° |
| C23 | C24 | C25 | H40 | 119.2° | 118.9° |
| C24 | C23 | N22 | C26 | 11.0° | 25.4° |
| C23 | C24 | C25 | C26 | 28.9° | 21.9° |
| C24 | C23 | H37 | H38 | 121.5° | 121.1° |
| C23 | C24 | H39 | H40 | 122.4° | 122.2° |
| C23 | C24 | C25 | H41 | 148.2° | 140.3° |
| C23 | C24 | C25 | H42 | 90.4° | 96.4° |
| C24 | C25 | C26 | N22 | 22.4° | 37.4° |
| C24 | C25 | C26 | H41 | 119.3° | 118.4° |
| C24 | C25 | C26 | H42 | 119.3° | 118.4° |
| C25 | C24 | C23 | H37 | 144.2° | 120.6° |
| C25 | C24 | C23 | H38 | 94.8° | 118.3° |
| C25 | C24 | H39 | H40 | 122.4° | 122.2° |
| C24 | C25 | H41 | H42 | 122.1° | 123.2° |
| C24 | C25 | C26 | H44 | 141.7° | 81.0° |
| C24 | C25 | C26 | H43 | 96.9° | 156.0° |
| N22 | C26 | C25 | H44 | 119.3° | 118.4° |
| N22 | C26 | C25 | H43 | 119.3° | 118.6° |
| C26 | N22 | C23 | H37 | 130.5° | 144.7° |
| C26 | N22 | C23 | H38 | 108.5° | 94.1° |
| N22 | C26 | C25 | H41 | 141.7° | 155.8° |
| N22 | C26 | C25 | H42 | 96.9° | 81.0° |
| N22 | C26 | H44 | H43 | 122.1° | 123.2° |
| C26 | C25 | C24 | H39 | 90.3° | 96.9° |
| C26 | C25 | C24 | H40 | 148.0° | 140.9° |
| C26 | C25 | H41 | H42 | 122.1° | 123.2° |
| C25 | C26 | H44 | H43 | 122.1° | 123.0° |
| H27 | C02 | C03 | H28 | 0.3° | 0.0° |
| H32 | C15 | C14 | H31 | 159.4° | 180.0° |
| H32 | C15 | C14 | H30 | 37.6° | 60.0° |
| H33 | C15 | C14 | H31 | 80.0° | 60.1° |
| H33 | C15 | C14 | H30 | 158.2° | 180.0° |
| H34 | C21 | H35 | H36 | 120.0° | 120.0° |
| H37 | C23 | C24 | H39 | 25.0° | 120.5° |
| H37 | C23 | C24 | H40 | 96.7° | 1.7° |
| H38 | C23 | C24 | H39 | 146.0° | 0.6° |
| H38 | C23 | C24 | H40 | 24.3° | 122.8° |
| H39 | C24 | C25 | H41 | 29.0° | 21.5° |
| H39 | C24 | C25 | H42 | 150.4° | 144.7° |
| H40 | C24 | C25 | H41 | 92.7° | 100.7° |
| H40 | C24 | C25 | H42 | 28.8° | 22.5° |
| H41 | C25 | C26 | H44 | 99.0° | 37.4° |
| H41 | C25 | C26 | H43 | 22.4° | 85.6° |
| H42 | C25 | C26 | H44 | 22.4° | 160.6° |
| H42 | C25 | C26 | H43 | 143.9° | 37.6° |
