LQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.35Å | 1.41Å | |
| C02 | C03 | sing | 1.48Å | 1.51Å | |
| C02 | O22 | doub | 1.21Å | 1.24Å | |
| C03 | C04 | doub | 1.40Å | 1.44Å | Aromatic |
| C03 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | N06 | doub | 1.32Å | 1.33Å | Aromatic |
| N06 | C07 | sing | 1.32Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C07 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| N09 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | N12 | sing | 1.35Å | 1.45Å | |
| C11 | O20 | doub | 1.21Å | 1.26Å | |
| N12 | C13 | sing | 1.47Å | 1.45Å | |
| N12 | C15 | sing | 1.46Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | N17 | sing | 1.47Å | 1.43Å | |
| N17 | C18 | sing | 1.47Å | 1.51Å | |
| N17 | C19 | sing | 1.47Å | 1.49Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N01 | HN0A | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| N09 | HN09 | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 120.5° | 120.0° |
| N01 | C02 | O22 | 120.0° | 120.0° |
| C02 | N01 | HN01 | 120.0° | 120.0° |
| C02 | N01 | HN0A | 120.0° | 119.9° |
| C03 | C02 | O22 | 119.4° | 120.0° |
| C02 | C03 | C04 | 118.2° | 121.0° |
| C02 | C03 | C21 | 122.3° | 120.9° |
| C04 | C03 | C21 | 119.5° | 118.1° |
| C03 | C04 | C05 | 119.9° | 119.0° |
| C03 | C04 | H04 | 120.0° | 120.4° |
| C03 | C21 | C07 | 117.0° | 119.0° |
| C03 | C21 | H21 | 121.5° | 120.5° |
| C04 | C05 | N06 | 119.9° | 120.9° |
| C05 | C04 | H04 | 120.1° | 120.5° |
| C04 | C05 | H05 | 120.0° | 119.5° |
| C05 | N06 | C07 | 121.1° | 122.0° |
| N06 | C05 | H05 | 120.1° | 119.6° |
| N06 | C07 | C08 | 114.0° | 119.6° |
| N06 | C07 | C21 | 122.6° | 120.9° |
| C08 | C07 | C21 | 123.4° | 119.5° |
| C07 | C08 | N09 | 106.6° | 109.5° |
| C07 | C08 | H08 | 110.2° | 109.4° |
| C07 | C08 | H08A | 110.2° | 109.6° |
| C07 | C21 | H21 | 121.5° | 120.5° |
| C08 | N09 | C10 | 110.7° | 111.1° |
| N09 | C08 | H08 | 110.2° | 109.4° |
| N09 | C08 | H08A | 110.2° | 109.5° |
| C08 | N09 | HN09 | 109.2° | 111.0° |
| N09 | C10 | C11 | 110.6° | 109.5° |
| C10 | N09 | HN09 | 109.1° | 111.0° |
| N09 | C10 | H10 | 109.2° | 109.4° |
| N09 | C10 | H10A | 109.2° | 109.4° |
| C10 | C11 | N12 | 122.7° | 120.0° |
| C10 | C11 | O20 | 117.6° | 120.0° |
| C11 | C10 | H10 | 109.2° | 109.5° |
| C11 | C10 | H10A | 109.2° | 109.5° |
| N12 | C11 | O20 | 119.8° | 120.0° |
| C11 | N12 | C13 | 122.3° | 119.9° |
| C11 | N12 | C15 | 119.4° | 120.0° |
| C13 | N12 | C15 | 118.3° | 120.0° |
| N12 | C13 | C14 | 110.5° | 109.5° |
| N12 | C13 | H13 | 109.2° | 109.4° |
| N12 | C13 | H13A | 109.2° | 109.4° |
| N12 | C15 | C16 | 109.5° | 109.5° |
| N12 | C15 | H15 | 109.5° | 109.5° |
| N12 | C15 | H15A | 109.5° | 109.5° |
| C14 | C13 | H13 | 109.2° | 109.5° |
| C14 | C13 | H13A | 109.2° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C16 | N17 | 114.3° | 109.5° |
| C16 | C15 | H15 | 109.5° | 109.5° |
| C16 | C15 | H15A | 109.5° | 109.5° |
| C15 | C16 | H16 | 108.2° | 109.4° |
| C15 | C16 | H16A | 108.3° | 109.4° |
| C16 | N17 | C18 | 110.5° | 111.0° |
| C16 | N17 | C19 | 114.9° | 111.0° |
| N17 | C16 | H16 | 108.3° | 109.5° |
| N17 | C16 | H16A | 108.2° | 109.5° |
| C18 | N17 | C19 | 110.2° | 111.0° |
| N17 | C18 | H18 | 109.5° | 109.4° |
| N17 | C18 | H18A | 109.4° | 109.4° |
| N17 | C18 | H18B | 109.5° | 109.5° |
| N17 | C19 | H19 | 109.5° | 109.5° |
| N17 | C19 | H19A | 109.5° | 109.5° |
| N17 | C19 | H19B | 109.5° | 109.4° |
| HN01 | N01 | HN0A | 120.0° | 120.1° |
| H08 | C08 | H08A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.4° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | O22 | 177.4° | 180.0° |
| N01 | C02 | C03 | C04 | 155.8° | 0.0° |
| N01 | C02 | C03 | C21 | 27.1° | 179.7° |
| C02 | N01 | HN01 | HN0A | 180.0° | 179.8° |
| C02 | C03 | C04 | C21 | 177.2° | 179.7° |
| C02 | C03 | C04 | C05 | 179.1° | 180.0° |
| C02 | C03 | C21 | C07 | 179.3° | 179.8° |
| C03 | C02 | N01 | HN01 | 177.4° | 0.0° |
| C03 | C02 | N01 | HN0A | 2.6° | 179.8° |
| C02 | C03 | C04 | H04 | 0.9° | 0.1° |
| C02 | C03 | C21 | H21 | 0.7° | 0.0° |
| O22 | C02 | C03 | C04 | 26.8° | 180.0° |
| O22 | C02 | C03 | C21 | 150.3° | 0.3° |
| O22 | C02 | N01 | HN01 | 0.0° | 180.0° |
| O22 | C02 | N01 | HN0A | 180.0° | 0.2° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | N06 | 1.6° | 0.0° |
| C04 | C03 | C21 | C07 | 2.2° | 0.5° |
| C03 | C04 | C05 | H05 | 178.4° | 180.0° |
| C04 | C03 | C21 | H21 | 177.8° | 179.7° |
| C21 | C03 | C04 | C05 | 1.9° | 0.3° |
| C03 | C21 | C07 | N06 | 2.4° | 0.5° |
| C03 | C21 | C07 | C08 | 178.4° | 179.8° |
| C03 | C21 | C07 | H21 | 180.0° | 179.8° |
| C21 | C03 | C04 | H04 | 178.2° | 179.8° |
| C04 | C05 | N06 | H05 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 1.8° | 0.0° |
| C05 | N06 | C07 | C08 | 178.6° | 180.0° |
| C05 | N06 | C07 | C21 | 2.3° | 0.2° |
| N06 | C05 | C04 | H04 | 178.4° | 179.9° |
| N06 | C07 | C08 | C21 | 176.3° | 179.7° |
| N06 | C07 | C08 | N09 | 32.2° | 85.0° |
| C07 | N06 | C05 | H05 | 178.2° | 180.0° |
| N06 | C07 | C08 | H08 | 87.4° | 35.0° |
| N06 | C07 | C08 | H08A | 151.7° | 155.0° |
| N06 | C07 | C21 | H21 | 177.6° | 179.7° |
| C07 | C08 | N09 | H08 | 119.6° | 119.9° |
| C07 | C08 | N09 | H08A | 119.5° | 120.1° |
| C07 | C08 | N09 | C10 | 83.4° | 180.0° |
| C07 | C08 | H08 | H08A | 121.3° | 120.1° |
| C07 | C08 | N09 | HN09 | 36.8° | 56.1° |
| C08 | C07 | C21 | H21 | 1.5° | 0.1° |
| C21 | C07 | C08 | N09 | 144.2° | 95.3° |
| C21 | C07 | C08 | H08 | 96.3° | 144.8° |
| C21 | C07 | C08 | H08A | 24.6° | 24.8° |
| C08 | N09 | C10 | HN09 | 120.2° | 124.0° |
| C08 | N09 | C10 | C11 | 90.2° | 180.0° |
| N09 | C08 | H08 | H08A | 121.3° | 120.0° |
| C08 | N09 | C10 | H10 | 30.0° | 60.0° |
| C08 | N09 | C10 | H10A | 149.7° | 59.9° |
| N09 | C10 | C11 | H10 | 120.2° | 120.0° |
| N09 | C10 | C11 | H10A | 120.2° | 120.0° |
| N09 | C10 | C11 | N12 | 177.6° | 180.0° |
| N09 | C10 | C11 | O20 | 3.4° | 0.0° |
| C10 | N09 | C08 | H08 | 157.0° | 60.0° |
| C10 | N09 | C08 | H08A | 36.1° | 59.9° |
| N09 | C10 | H10 | H10A | 119.5° | 119.9° |
| C10 | C11 | N12 | O20 | 178.9° | 179.9° |
| C10 | C11 | N12 | C13 | 1.6° | 0.1° |
| C10 | C11 | N12 | C15 | 178.4° | 180.0° |
| C11 | C10 | N09 | HN09 | 149.6° | 55.9° |
| C11 | C10 | H10 | H10A | 119.5° | 120.0° |
| C11 | N12 | C13 | C15 | 179.9° | 179.9° |
| C11 | N12 | C13 | C14 | 86.6° | 90.0° |
| C11 | N12 | C15 | C16 | 72.7° | 90.0° |
| N12 | C11 | C10 | H10 | 57.4° | 60.0° |
| N12 | C11 | C10 | H10A | 62.2° | 60.1° |
| C11 | N12 | C13 | H13 | 153.3° | 150.0° |
| C11 | N12 | C13 | H13A | 33.6° | 30.1° |
| C11 | N12 | C15 | H15 | 167.3° | 150.0° |
| C11 | N12 | C15 | H15A | 47.3° | 30.0° |
| O20 | C11 | N12 | C13 | 179.5° | 180.0° |
| O20 | C11 | N12 | C15 | 0.6° | 0.1° |
| O20 | C11 | C10 | H10 | 123.6° | 120.0° |
| O20 | C11 | C10 | H10A | 116.8° | 120.0° |
| N12 | C13 | C14 | H13 | 120.2° | 120.0° |
| N12 | C13 | C14 | H13A | 120.2° | 120.0° |
| C13 | N12 | C15 | C16 | 107.3° | 90.0° |
| N12 | C13 | H13 | H13A | 119.5° | 120.0° |
| N12 | C13 | C14 | H14 | 180.0° | 180.0° |
| N12 | C13 | C14 | H14A | 60.0° | 60.0° |
| N12 | C13 | C14 | H14B | 60.0° | 60.0° |
| C13 | N12 | C15 | H15 | 12.7° | 30.0° |
| C13 | N12 | C15 | H15A | 132.7° | 150.0° |
| C15 | N12 | C13 | C14 | 93.4° | 90.0° |
| N12 | C15 | C16 | H15 | 120.0° | 120.0° |
| N12 | C15 | C16 | H15A | 120.0° | 120.0° |
| N12 | C15 | C16 | N17 | 142.1° | 180.0° |
| C15 | N12 | C13 | H13 | 26.8° | 30.0° |
| C15 | N12 | C13 | H13A | 146.5° | 150.0° |
| N12 | C15 | H15 | H15A | 120.0° | 120.0° |
| N12 | C15 | C16 | H16 | 21.4° | 60.0° |
| N12 | C15 | C16 | H16A | 97.2° | 60.0° |
| C14 | C13 | H13 | H13A | 119.5° | 120.1° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C15 | C16 | N17 | H16 | 120.7° | 120.0° |
| C15 | C16 | N17 | H16A | 120.7° | 120.0° |
| C15 | C16 | N17 | C18 | 169.4° | 170.0° |
| C15 | C16 | N17 | C19 | 65.1° | 66.0° |
| C16 | C15 | H15 | H15A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 117.8° | 119.9° |
| C16 | N17 | C18 | C19 | 128.1° | 124.0° |
| N17 | C16 | C15 | H15 | 97.9° | 60.0° |
| N17 | C16 | C15 | H15A | 22.1° | 60.0° |
| N17 | C16 | H16 | H16A | 117.8° | 120.1° |
| C16 | N17 | C18 | H18 | 180.0° | 60.0° |
| C16 | N17 | C18 | H18A | 60.0° | 180.0° |
| C16 | N17 | C18 | H18B | 60.0° | 60.0° |
| C16 | N17 | C19 | H19 | 180.0° | 60.0° |
| C16 | N17 | C19 | H19A | 60.0° | 180.0° |
| C16 | N17 | C19 | H19B | 60.0° | 60.0° |
| C18 | N17 | C16 | H16 | 69.9° | 50.0° |
| C18 | N17 | C16 | H16A | 48.7° | 70.1° |
| N17 | C18 | H18 | H18A | 120.0° | 119.9° |
| N17 | C18 | H18 | H18B | 120.0° | 120.0° |
| N17 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | N17 | C19 | H19 | 54.3° | 176.0° |
| C18 | N17 | C19 | H19A | 174.3° | 56.0° |
| C18 | N17 | C19 | H19B | 65.7° | 64.0° |
| C19 | N17 | C16 | H16 | 55.6° | 174.0° |
| C19 | N17 | C16 | H16A | 174.2° | 53.9° |
| C19 | N17 | C18 | H18 | 51.8° | 64.0° |
| C19 | N17 | C18 | H18A | 68.2° | 56.0° |
| C19 | N17 | C18 | H18B | 171.9° | 176.0° |
| N17 | C19 | H19 | H19A | 120.0° | 120.0° |
| N17 | C19 | H19 | H19B | 120.0° | 120.0° |
| N17 | C19 | H19A | H19B | 120.0° | 119.9° |
| H04 | C04 | C05 | H05 | 1.6° | 0.0° |
| H08 | C08 | N09 | HN09 | 82.8° | 176.0° |
| H08A | C08 | N09 | HN09 | 156.3° | 64.1° |
| HN09 | N09 | C10 | H10 | 90.2° | 176.0° |
| HN09 | N09 | C10 | H10A | 29.5° | 64.1° |
| H13 | C13 | C14 | H14 | 59.8° | 60.0° |
| H13 | C13 | C14 | H14A | 179.8° | 180.0° |
| H13 | C13 | C14 | H14B | 60.2° | 60.0° |
| H13A | C13 | C14 | H14 | 59.9° | 60.1° |
| H13A | C13 | C14 | H14A | 60.1° | 60.0° |
| H13A | C13 | C14 | H14B | 179.9° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 119.9° |
| H15 | C15 | C16 | H16 | 141.4° | 180.0° |
| H15 | C15 | C16 | H16A | 22.8° | 60.0° |
| H15A | C15 | C16 | H16 | 98.6° | 60.1° |
| H15A | C15 | C16 | H16A | 142.8° | 180.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
| H19 | C19 | H19A | H19B | 120.0° | 120.1° |
