Q1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.32Å | 1.36Å | Aromatic |
| N01 | C06 | doub | 1.32Å | 1.36Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.50Å | |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.43Å | 1.29Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | N19 | sing | 1.40Å | 1.42Å | |
| C17 | N18 | trip | 1.14Å | 1.16Å | |
| C19 | N19 | sing | 1.46Å | 1.46Å | |
| N19 | C20 | sing | 1.46Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | N22 | sing | 1.47Å | 1.48Å | |
| N22 | C23 | sing | 1.47Å | 1.47Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N22 | H22 | sing | 1.01Å | 1.00Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C06 | 122.6° | 121.6° |
| N01 | C02 | N02 | 118.9° | 119.7° |
| N01 | C02 | C03 | 120.2° | 120.6° |
| N01 | C06 | C05 | 118.5° | 120.9° |
| N01 | C06 | C08 | 118.8° | 119.6° |
| N02 | C02 | C03 | 120.9° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.1° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C02 | C03 | C04 | 118.2° | 119.1° |
| C02 | C03 | H03 | 120.9° | 120.4° |
| C03 | C04 | C05 | 120.6° | 118.5° |
| C03 | C04 | C07 | 120.2° | 120.8° |
| C04 | C03 | H03 | 120.9° | 120.4° |
| C05 | C04 | C07 | 119.2° | 120.8° |
| C04 | C05 | C06 | 119.8° | 119.3° |
| C04 | C05 | H05 | 120.1° | 120.4° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.4° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.5° |
| C05 | C06 | C08 | 122.6° | 119.6° |
| C06 | C05 | H05 | 120.1° | 120.3° |
| C06 | C08 | C09 | 113.0° | 109.5° |
| C06 | C08 | H081 | 108.6° | 109.5° |
| C06 | C08 | H082 | 108.6° | 109.4° |
| C08 | C09 | C11 | 120.7° | 109.5° |
| C09 | C08 | H081 | 108.6° | 109.5° |
| C09 | C08 | H082 | 108.6° | 109.5° |
| C08 | C09 | H091 | 106.6° | 109.5° |
| C08 | C09 | H092 | 106.6° | 109.5° |
| C09 | C11 | C12 | 117.0° | 119.9° |
| C09 | C11 | C16 | 124.3° | 119.9° |
| C11 | C09 | H091 | 106.6° | 109.4° |
| C11 | C09 | H092 | 106.6° | 109.5° |
| C12 | C11 | C16 | 118.7° | 120.3° |
| C11 | C12 | C13 | 121.8° | 120.0° |
| C11 | C12 | H12 | 119.1° | 120.0° |
| C11 | C16 | C15 | 119.5° | 120.2° |
| C11 | C16 | H16 | 120.2° | 119.9° |
| C12 | C13 | C14 | 119.1° | 119.8° |
| C12 | C13 | C17 | 122.0° | 120.2° |
| C13 | C12 | H12 | 119.1° | 120.0° |
| C14 | C13 | C17 | 118.8° | 120.1° |
| C13 | C14 | C15 | 120.9° | 119.7° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C13 | C17 | N18 | 176.7° | 179.9° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | N19 | 114.0° | 120.0° |
| C15 | C14 | H14 | 119.5° | 120.1° |
| C16 | C15 | N19 | 126.0° | 120.0° |
| C15 | C16 | H16 | 120.3° | 119.9° |
| C15 | N19 | C19 | 120.1° | 120.0° |
| C15 | N19 | C20 | 121.2° | 120.0° |
| C19 | N19 | C20 | 118.7° | 120.0° |
| N19 | C19 | H191 | 109.5° | 109.5° |
| N19 | C19 | H192 | 109.5° | 109.5° |
| N19 | C19 | H193 | 109.5° | 109.5° |
| N19 | C20 | C21 | 108.9° | 109.5° |
| N19 | C20 | H201 | 109.6° | 109.5° |
| N19 | C20 | H202 | 109.6° | 109.5° |
| C20 | C21 | N22 | 108.3° | 109.5° |
| C21 | C20 | H201 | 109.6° | 109.4° |
| C21 | C20 | H202 | 109.6° | 109.5° |
| C20 | C21 | H211 | 109.7° | 109.5° |
| C20 | C21 | H212 | 109.8° | 109.6° |
| C21 | N22 | C23 | 111.6° | 111.0° |
| N22 | C21 | H211 | 109.8° | 109.4° |
| N22 | C21 | H212 | 109.8° | 109.5° |
| C21 | N22 | H22 | 108.9° | 111.0° |
| C23 | N22 | H22 | 108.9° | 111.0° |
| N22 | C23 | H231 | 109.5° | 109.5° |
| N22 | C23 | H232 | 109.5° | 109.4° |
| N22 | C23 | H233 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.4° | 119.9° |
| H071 | C07 | H072 | 109.4° | 109.4° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N02 | C03 | 179.5° | 179.9° |
| N01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | N01 | C06 | C05 | 0.1° | 0.0° |
| C02 | N01 | C06 | C08 | 179.8° | 180.0° |
| N01 | C02 | N02 | H021 | 0.0° | 0.1° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C06 | N01 | C02 | N02 | 179.3° | 180.0° |
| C06 | N01 | C02 | C03 | 0.2° | 0.1° |
| N01 | C06 | C05 | C04 | 0.1° | 0.0° |
| N01 | C06 | C05 | C08 | 179.9° | 180.0° |
| N01 | C06 | C08 | C09 | 127.8° | 55.0° |
| N01 | C06 | C05 | H05 | 179.9° | 180.0° |
| N01 | C06 | C08 | H081 | 7.3° | 65.1° |
| N01 | C06 | C08 | H082 | 111.7° | 175.0° |
| N02 | C02 | C03 | C04 | 179.4° | 180.0° |
| C02 | N02 | H021 | H022 | 120.0° | 179.9° |
| N02 | C02 | C03 | H03 | 0.6° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C03 | C02 | N02 | H021 | 179.5° | 180.0° |
| C03 | C02 | N02 | H022 | 59.5° | 0.1° |
| C03 | C04 | C05 | C07 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C05 | H05 | 179.8° | 180.0° |
| C03 | C04 | C07 | H071 | 90.0° | 90.0° |
| C03 | C04 | C07 | H072 | 150.0° | 150.0° |
| C03 | C04 | C07 | H073 | 30.0° | 30.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | C08 | 180.0° | 179.9° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| C05 | C04 | C07 | H071 | 89.9° | 90.0° |
| C05 | C04 | C07 | H072 | 30.0° | 30.0° |
| C05 | C04 | C07 | H073 | 150.0° | 149.9° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C03 | H03 | 0.1° | 0.0° |
| C07 | C04 | C05 | H05 | 0.2° | 0.0° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.1° |
| C04 | C07 | H072 | H073 | 120.0° | 120.0° |
| C05 | C06 | C08 | C09 | 52.1° | 125.0° |
| C05 | C06 | C08 | H081 | 172.6° | 115.0° |
| C05 | C06 | C08 | H082 | 68.4° | 5.0° |
| C06 | C08 | C09 | H081 | 120.5° | 120.0° |
| C06 | C08 | C09 | H082 | 120.5° | 119.9° |
| C06 | C08 | C09 | C11 | 164.7° | 180.0° |
| C08 | C06 | C05 | H05 | 0.0° | 0.0° |
| C06 | C08 | H081 | H082 | 118.4° | 119.9° |
| C06 | C08 | C09 | H091 | 73.7° | 60.0° |
| C06 | C08 | C09 | H092 | 43.2° | 60.0° |
| C08 | C09 | C11 | H091 | 121.6° | 120.0° |
| C08 | C09 | C11 | H092 | 121.6° | 120.0° |
| C08 | C09 | C11 | C12 | 99.4° | 90.0° |
| C08 | C09 | C11 | C16 | 83.9° | 90.3° |
| C09 | C08 | H081 | H082 | 118.4° | 120.1° |
| C08 | C09 | H091 | H092 | 115.0° | 120.0° |
| C09 | C11 | C12 | C16 | 176.9° | 179.7° |
| C09 | C11 | C12 | C13 | 178.6° | 180.0° |
| C09 | C11 | C16 | C15 | 178.7° | 179.7° |
| C11 | C09 | C08 | H081 | 44.2° | 60.0° |
| C11 | C09 | C08 | H082 | 74.8° | 60.1° |
| C11 | C09 | H091 | H092 | 114.9° | 120.0° |
| C09 | C11 | C12 | H12 | 1.4° | 0.0° |
| C09 | C11 | C16 | H16 | 1.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | C17 | 177.8° | 180.0° |
| C12 | C11 | C16 | C15 | 2.1° | 0.5° |
| C12 | C11 | C09 | H091 | 139.0° | 30.0° |
| C12 | C11 | C09 | H092 | 22.2° | 150.0° |
| C12 | C11 | C16 | H16 | 177.9° | 179.7° |
| C16 | C11 | C12 | C13 | 1.7° | 0.2° |
| C11 | C16 | C15 | C14 | 1.4° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | N19 | 179.8° | 179.8° |
| C16 | C11 | C09 | H091 | 37.6° | 149.7° |
| C16 | C11 | C09 | H092 | 154.5° | 29.8° |
| C16 | C11 | C12 | H12 | 178.3° | 179.7° |
| C12 | C13 | C14 | C17 | 178.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C17 | N18 | 112.9° | 0.4° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C13 | C14 | C15 | N19 | 178.9° | 180.0° |
| C14 | C13 | C17 | N18 | 65.5° | 179.6° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C17 | C13 | C14 | C15 | 178.6° | 179.9° |
| C17 | C13 | C12 | H12 | 2.2° | 0.0° |
| C17 | C13 | C14 | H14 | 1.4° | 0.0° |
| C14 | C15 | C16 | N19 | 178.4° | 179.7° |
| C14 | C15 | N19 | C19 | 48.6° | 180.0° |
| C14 | C15 | N19 | C20 | 127.8° | 0.1° |
| C14 | C15 | C16 | H16 | 178.6° | 179.7° |
| C16 | C15 | N19 | C19 | 132.9° | 0.3° |
| C16 | C15 | N19 | C20 | 50.6° | 179.7° |
| C16 | C15 | C14 | H14 | 179.7° | 179.8° |
| C15 | N19 | C19 | C20 | 176.5° | 180.0° |
| C15 | N19 | C20 | C21 | 126.4° | 90.1° |
| N19 | C15 | C16 | H16 | 0.2° | 0.0° |
| N19 | C15 | C14 | H14 | 1.1° | 0.1° |
| C15 | N19 | C19 | H191 | 180.0° | 90.0° |
| C15 | N19 | C19 | H192 | 60.0° | 150.1° |
| C15 | N19 | C19 | H193 | 60.0° | 30.0° |
| C15 | N19 | C20 | H201 | 113.7° | 150.0° |
| C15 | N19 | C20 | H202 | 6.5° | 30.0° |
| C19 | N19 | C20 | C21 | 50.1° | 90.0° |
| N19 | C19 | H191 | H192 | 120.0° | 120.0° |
| N19 | C19 | H191 | H193 | 120.0° | 120.0° |
| N19 | C19 | H192 | H193 | 120.0° | 120.1° |
| C19 | N19 | C20 | H201 | 69.8° | 30.0° |
| C19 | N19 | C20 | H202 | 170.0° | 149.9° |
| N19 | C20 | C21 | H201 | 119.9° | 120.0° |
| N19 | C20 | C21 | H202 | 119.9° | 120.1° |
| N19 | C20 | C21 | N22 | 151.0° | 180.0° |
| C20 | N19 | C19 | H191 | 3.5° | 90.0° |
| C20 | N19 | C19 | H192 | 116.5° | 30.0° |
| C20 | N19 | C19 | H193 | 123.5° | 150.0° |
| N19 | C20 | H201 | H202 | 120.2° | 120.0° |
| N19 | C20 | C21 | H211 | 31.2° | 60.1° |
| N19 | C20 | C21 | H212 | 89.2° | 60.0° |
| C20 | C21 | N22 | H211 | 119.8° | 120.0° |
| C20 | C21 | N22 | H212 | 119.8° | 120.1° |
| C20 | C21 | N22 | C23 | 143.0° | 180.0° |
| C21 | C20 | H201 | H202 | 120.3° | 120.0° |
| C20 | C21 | H211 | H212 | 120.5° | 120.1° |
| C20 | C21 | N22 | H22 | 22.6° | 56.0° |
| C21 | N22 | C23 | H22 | 120.3° | 124.0° |
| N22 | C21 | C20 | H201 | 89.1° | 60.0° |
| N22 | C21 | C20 | H202 | 31.1° | 59.9° |
| N22 | C21 | H211 | H212 | 120.6° | 119.9° |
| C21 | N22 | C23 | H231 | 180.0° | 180.0° |
| C21 | N22 | C23 | H232 | 60.0° | 60.0° |
| C21 | N22 | C23 | H233 | 60.0° | 59.9° |
| C23 | N22 | C21 | H211 | 97.3° | 60.0° |
| C23 | N22 | C21 | H212 | 23.2° | 59.9° |
| N22 | C23 | H231 | H232 | 120.0° | 120.0° |
| N22 | C23 | H231 | H233 | 120.0° | 120.1° |
| N22 | C23 | H232 | H233 | 120.0° | 119.9° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 165.8° | 180.0° |
| H081 | C08 | C09 | H092 | 77.3° | 60.0° |
| H082 | C08 | C09 | H091 | 46.8° | 59.9° |
| H082 | C08 | C09 | H092 | 163.7° | 179.9° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 151.1° | 180.0° |
| H201 | C20 | C21 | H212 | 30.7° | 60.0° |
| H202 | C20 | C21 | H211 | 88.7° | 60.0° |
| H202 | C20 | C21 | H212 | 150.9° | 180.0° |
| H211 | C21 | N22 | H22 | 142.4° | 176.0° |
| H212 | C21 | N22 | H22 | 97.2° | 64.1° |
| H22 | N22 | C23 | H231 | 59.7° | 56.0° |
| H22 | N22 | C23 | H232 | 179.7° | 176.0° |
| H22 | N22 | C23 | H233 | 60.3° | 64.1° |
| H231 | C23 | H232 | H233 | 119.9° | 120.1° |
