LTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C16 | doub | 1.22Å | 1.18Å | |
| C01 | C23 | doub | 1.37Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.55Å | |
| C16 | N18 | sing | 1.35Å | 1.41Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.45Å | |
| C15 | C14 | doub | 1.33Å | 1.31Å | |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| O19 | N18 | sing | 1.42Å | 1.43Å | |
| C08 | C07 | sing | 1.51Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C22 | C07 | sing | 1.47Å | 1.39Å | Aromatic |
| C22 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
| N10 | C09 | sing | 1.47Å | 1.22Å | |
| N10 | C21 | sing | 1.47Å | 1.43Å | |
| C13 | C20 | sing | 1.53Å | 1.44Å | |
| C07 | C06 | doub | 1.34Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.44Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C06 | N05 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| N05 | H23 | sing | 0.97Å | 1.00Å | |
| N18 | H25 | sing | 0.97Å | 1.00Å | |
| O19 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C16 | C15 | 119.2° | 120.0° |
| O17 | C16 | N18 | 118.8° | 120.0° |
| C23 | C01 | C02 | 119.7° | 120.5° |
| C01 | C23 | C22 | 120.0° | 119.8° |
| C23 | C01 | H8 | 120.2° | 119.7° |
| C01 | C23 | H22 | 120.0° | 120.1° |
| C01 | C02 | C03 | 120.3° | 120.7° |
| C02 | C01 | H8 | 120.1° | 119.8° |
| C01 | C02 | H9 | 119.8° | 119.6° |
| C23 | C22 | C07 | 132.8° | 134.1° |
| C23 | C22 | C04 | 120.4° | 119.9° |
| C22 | C23 | H22 | 120.0° | 120.1° |
| C15 | C16 | N18 | 122.1° | 120.0° |
| C16 | C15 | C14 | 109.7° | 120.0° |
| C16 | C15 | H2 | 125.1° | 120.0° |
| C16 | N18 | O19 | 119.8° | 120.0° |
| C16 | N18 | H25 | 120.1° | 120.0° |
| C11 | C12 | C13 | 112.6° | 109.3° |
| C12 | C11 | N10 | 115.1° | 109.6° |
| C12 | C11 | H16 | 108.1° | 109.4° |
| C12 | C11 | H17 | 108.1° | 109.4° |
| C11 | C12 | H18 | 108.7° | 109.5° |
| C11 | C12 | H19 | 108.7° | 109.5° |
| C12 | C13 | C14 | 109.5° | 109.6° |
| C12 | C13 | C20 | 110.5° | 109.1° |
| C12 | C13 | H1 | 110.3° | 109.5° |
| C13 | C12 | H18 | 108.7° | 109.5° |
| C13 | C12 | H19 | 108.7° | 109.5° |
| C15 | C14 | C13 | 116.3° | 120.0° |
| C14 | C15 | H2 | 125.2° | 120.0° |
| C15 | C14 | H20 | 121.8° | 120.1° |
| C11 | N10 | C09 | 110.9° | 111.0° |
| C11 | N10 | C21 | 113.9° | 111.2° |
| N10 | C11 | H16 | 108.1° | 109.5° |
| N10 | C11 | H17 | 108.0° | 109.5° |
| O19 | N18 | H25 | 120.1° | 120.0° |
| N18 | O19 | H26 | 109.5° | 114.0° |
| C07 | C08 | C09 | 112.9° | 109.5° |
| C08 | C07 | C22 | 124.8° | 126.5° |
| C08 | C07 | C06 | 126.8° | 126.5° |
| C07 | C08 | H12 | 108.6° | 109.5° |
| C07 | C08 | H13 | 108.6° | 109.5° |
| C08 | C09 | N10 | 109.3° | 109.5° |
| C09 | C08 | H12 | 108.6° | 109.5° |
| C09 | C08 | H13 | 108.6° | 109.4° |
| C08 | C09 | H14 | 109.5° | 109.5° |
| C08 | C09 | H15 | 109.5° | 109.4° |
| C02 | C03 | C04 | 120.3° | 119.8° |
| C03 | C02 | H9 | 119.8° | 119.7° |
| C02 | C03 | H10 | 119.9° | 120.0° |
| C14 | C13 | C20 | 106.9° | 109.6° |
| C14 | C13 | H1 | 109.0° | 109.5° |
| C13 | C14 | H20 | 121.9° | 119.9° |
| C07 | C22 | C04 | 106.8° | 106.0° |
| C22 | C07 | C06 | 108.5° | 107.0° |
| C22 | C04 | C03 | 119.3° | 119.3° |
| C22 | C04 | N05 | 107.5° | 107.1° |
| C09 | N10 | C21 | 108.5° | 111.0° |
| N10 | C09 | H14 | 109.5° | 109.5° |
| N10 | C09 | H15 | 109.5° | 109.5° |
| N10 | C21 | C20 | 111.6° | 109.5° |
| N10 | C21 | H6 | 108.9° | 109.5° |
| N10 | C21 | H7 | 108.9° | 109.5° |
| C13 | C20 | C21 | 112.4° | 109.3° |
| C20 | C13 | H1 | 110.5° | 109.5° |
| C13 | C20 | H4 | 108.8° | 109.5° |
| C13 | C20 | H5 | 108.7° | 109.5° |
| C07 | C06 | N05 | 106.9° | 109.9° |
| C07 | C06 | H11 | 126.6° | 125.0° |
| C03 | C04 | N05 | 133.3° | 133.5° |
| C04 | C03 | H10 | 119.8° | 120.1° |
| C04 | N05 | C06 | 110.4° | 109.9° |
| C04 | N05 | H23 | 124.8° | 125.0° |
| C21 | C20 | H4 | 108.7° | 109.5° |
| C21 | C20 | H5 | 108.7° | 109.5° |
| C20 | C21 | H6 | 108.9° | 109.5° |
| C20 | C21 | H7 | 108.9° | 109.4° |
| N05 | C06 | H11 | 126.5° | 125.0° |
| C06 | N05 | H23 | 124.8° | 125.1° |
| H4 | C20 | H5 | 109.5° | 109.6° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.4° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.4° |
| H18 | C12 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C16 | C15 | N18 | 178.2° | 179.9° |
| O17 | C16 | C15 | C14 | 114.8° | 0.1° |
| O17 | C16 | N18 | O19 | 0.4° | 0.0° |
| O17 | C16 | C15 | H2 | 65.2° | 180.0° |
| O17 | C16 | N18 | H25 | 179.6° | 180.0° |
| C23 | C01 | C02 | H8 | 180.0° | 180.0° |
| C01 | C23 | C22 | H22 | 180.0° | 180.0° |
| C23 | C01 | C02 | C03 | 0.0° | 0.4° |
| C01 | C23 | C22 | C07 | 179.9° | 179.9° |
| C01 | C23 | C22 | C04 | 0.1° | 0.3° |
| C23 | C01 | C02 | H9 | 180.0° | 179.9° |
| C02 | C01 | C23 | C22 | 0.1° | 0.0° |
| C01 | C02 | C03 | H9 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.1° | 0.4° |
| C01 | C02 | C03 | H10 | 179.9° | 180.0° |
| C02 | C01 | C23 | H22 | 179.9° | 180.0° |
| C23 | C22 | C07 | C08 | 0.1° | 0.3° |
| C23 | C22 | C07 | C04 | 180.0° | 179.6° |
| C23 | C22 | C07 | C06 | 179.9° | 179.7° |
| C23 | C22 | C04 | C03 | 0.1° | 0.3° |
| C23 | C22 | C04 | N05 | 179.9° | 179.7° |
| C22 | C23 | C01 | H8 | 179.9° | 180.0° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C15 | C16 | N18 | O19 | 178.6° | 180.0° |
| C16 | C15 | C14 | C13 | 178.5° | 180.0° |
| C16 | C15 | C14 | H20 | 1.6° | 0.1° |
| C15 | C16 | N18 | H25 | 1.4° | 0.0° |
| N18 | C16 | C15 | C14 | 63.4° | 180.0° |
| C16 | N18 | O19 | H25 | 180.0° | 180.0° |
| N18 | C16 | C15 | H2 | 116.6° | 0.1° |
| C16 | N18 | O19 | H26 | 0.2° | 180.0° |
| C11 | C12 | C13 | H18 | 120.5° | 119.9° |
| C11 | C12 | C13 | H19 | 120.5° | 120.0° |
| C12 | C11 | N10 | H16 | 120.8° | 120.0° |
| C12 | C11 | N10 | H17 | 120.8° | 120.0° |
| C11 | C12 | C13 | C14 | 169.3° | 177.6° |
| C12 | C11 | N10 | C09 | 166.9° | 174.2° |
| C12 | C11 | N10 | C21 | 44.1° | 61.7° |
| C11 | C12 | C13 | C20 | 51.8° | 57.6° |
| C11 | C12 | C13 | H1 | 70.7° | 62.3° |
| C12 | C11 | H16 | H17 | 117.5° | 119.9° |
| C11 | C12 | H18 | H19 | 118.5° | 120.1° |
| C12 | C13 | C14 | C15 | 58.1° | 120.2° |
| C13 | C12 | C11 | N10 | 45.5° | 59.1° |
| C12 | C13 | C14 | C20 | 119.8° | 119.7° |
| C12 | C13 | C14 | H1 | 120.8° | 120.1° |
| C12 | C13 | C20 | H1 | 122.4° | 119.8° |
| C12 | C13 | C20 | C21 | 57.7° | 57.7° |
| C12 | C13 | C20 | H4 | 178.2° | 177.6° |
| C12 | C13 | C20 | H5 | 62.7° | 62.3° |
| C13 | C12 | C11 | H16 | 166.3° | 179.2° |
| C13 | C12 | C11 | H17 | 75.4° | 60.9° |
| C13 | C12 | H18 | H19 | 118.6° | 120.1° |
| C12 | C13 | C14 | H20 | 121.9° | 59.8° |
| C15 | C14 | C13 | H20 | 180.0° | 180.0° |
| C15 | C14 | C13 | C20 | 177.9° | 120.1° |
| C15 | C14 | C13 | H1 | 62.6° | 0.1° |
| C11 | N10 | C09 | C08 | 103.4° | 170.0° |
| C11 | N10 | C09 | C21 | 125.8° | 124.2° |
| C11 | N10 | C21 | C20 | 48.3° | 61.8° |
| C11 | N10 | C21 | H6 | 168.7° | 58.2° |
| C11 | N10 | C21 | H7 | 72.0° | 178.3° |
| C11 | N10 | C09 | H14 | 136.6° | 70.0° |
| C11 | N10 | C09 | H15 | 16.6° | 50.0° |
| N10 | C11 | H16 | H17 | 117.4° | 120.0° |
| N10 | C11 | C12 | H18 | 166.0° | 60.8° |
| N10 | C11 | C12 | H19 | 75.0° | 179.1° |
| C07 | C08 | C09 | H12 | 120.5° | 120.0° |
| C07 | C08 | C09 | H13 | 120.5° | 120.0° |
| C08 | C07 | C22 | C06 | 179.9° | 180.0° |
| C08 | C07 | C22 | C04 | 179.9° | 180.0° |
| C07 | C08 | C09 | N10 | 156.6° | 180.0° |
| C08 | C07 | C06 | N05 | 179.9° | 179.9° |
| C08 | C07 | C06 | H11 | 0.1° | 0.1° |
| C07 | C08 | H12 | H13 | 118.4° | 120.0° |
| C07 | C08 | C09 | H14 | 36.6° | 60.0° |
| C07 | C08 | C09 | H15 | 83.4° | 60.0° |
| C09 | C08 | C07 | C22 | 114.0° | 85.0° |
| C08 | C09 | N10 | H14 | 120.0° | 120.0° |
| C08 | C09 | N10 | H15 | 120.0° | 120.0° |
| C08 | C09 | N10 | C21 | 130.8° | 65.8° |
| C09 | C08 | C07 | C06 | 66.1° | 95.0° |
| C09 | C08 | H12 | H13 | 118.5° | 120.0° |
| C08 | C09 | H14 | H15 | 120.1° | 120.0° |
| C02 | C03 | C04 | C22 | 0.0° | 0.1° |
| C02 | C03 | C04 | H10 | 180.0° | 179.6° |
| C02 | C03 | C04 | N05 | 180.0° | 179.9° |
| C03 | C02 | C01 | H8 | 180.0° | 179.7° |
| C14 | C13 | C20 | H1 | 118.5° | 120.2° |
| C14 | C13 | C20 | C21 | 176.9° | 177.7° |
| C13 | C14 | C15 | H2 | 1.5° | 0.0° |
| C14 | C13 | C20 | H4 | 62.7° | 62.5° |
| C14 | C13 | C20 | H5 | 56.4° | 57.7° |
| C14 | C13 | C12 | H18 | 70.2° | 57.7° |
| C14 | C13 | C12 | H19 | 48.8° | 62.4° |
| C07 | C22 | C04 | C03 | 179.9° | 180.0° |
| C07 | C22 | C04 | N05 | 0.1° | 0.0° |
| C22 | C07 | C06 | N05 | 0.0° | 0.1° |
| C22 | C07 | C06 | H11 | 180.0° | 179.9° |
| C22 | C07 | C08 | H12 | 6.5° | 155.0° |
| C22 | C07 | C08 | H13 | 125.5° | 35.0° |
| C07 | C22 | C23 | H22 | 0.1° | 0.1° |
| C04 | C22 | C07 | C06 | 0.1° | 0.1° |
| C22 | C04 | C03 | N05 | 180.0° | 180.0° |
| C22 | C04 | N05 | C06 | 0.1° | 0.0° |
| C22 | C04 | C03 | H10 | 180.0° | 179.7° |
| C04 | C22 | C23 | H22 | 179.9° | 179.7° |
| C22 | C04 | N05 | H23 | 179.9° | 180.0° |
| C09 | N10 | C21 | C20 | 172.4° | 174.1° |
| C09 | N10 | C21 | H6 | 67.2° | 65.9° |
| C09 | N10 | C21 | H7 | 52.1° | 54.2° |
| N10 | C09 | C08 | H12 | 82.9° | 60.0° |
| N10 | C09 | C08 | H13 | 36.1° | 60.0° |
| N10 | C09 | H14 | H15 | 120.1° | 120.0° |
| C09 | N10 | C11 | H16 | 72.3° | 54.1° |
| C09 | N10 | C11 | H17 | 46.1° | 65.8° |
| N10 | C21 | C20 | C13 | 56.4° | 59.2° |
| N10 | C21 | C20 | H6 | 120.3° | 120.0° |
| N10 | C21 | C20 | H7 | 120.3° | 120.0° |
| N10 | C21 | C20 | H4 | 176.8° | 179.1° |
| N10 | C21 | C20 | H5 | 64.1° | 60.8° |
| N10 | C21 | H6 | H7 | 119.0° | 120.0° |
| C21 | N10 | C09 | H14 | 10.8° | 54.2° |
| C21 | N10 | C09 | H15 | 109.2° | 174.2° |
| C21 | N10 | C11 | H16 | 164.9° | 178.2° |
| C21 | N10 | C11 | H17 | 76.7° | 58.2° |
| C13 | C20 | C21 | H4 | 120.4° | 119.9° |
| C13 | C20 | C21 | H5 | 120.4° | 120.0° |
| C13 | C20 | H4 | H5 | 118.7° | 120.1° |
| C13 | C20 | C21 | H6 | 176.7° | 60.8° |
| C13 | C20 | C21 | H7 | 64.0° | 179.2° |
| C20 | C13 | C12 | H18 | 172.2° | 62.3° |
| C20 | C13 | C12 | H19 | 68.7° | 177.6° |
| C20 | C13 | C14 | H20 | 2.1° | 60.0° |
| C07 | C06 | N05 | C04 | 0.1° | 0.1° |
| C07 | C06 | N05 | H11 | 180.0° | 179.9° |
| C06 | C07 | C08 | H12 | 173.4° | 25.0° |
| C06 | C07 | C08 | H13 | 54.4° | 145.0° |
| C07 | C06 | N05 | H23 | 179.9° | 180.0° |
| C03 | C04 | N05 | C06 | 179.9° | 180.0° |
| C04 | C03 | C02 | H9 | 179.9° | 179.9° |
| C03 | C04 | N05 | H23 | 0.1° | 0.0° |
| C04 | N05 | C06 | H23 | 180.0° | 179.9° |
| N05 | C04 | C03 | H10 | 0.0° | 0.3° |
| C04 | N05 | C06 | H11 | 180.0° | 179.9° |
| C21 | C20 | C13 | H1 | 64.6° | 62.2° |
| C21 | C20 | H4 | H5 | 118.7° | 120.1° |
| C20 | C21 | H6 | H7 | 119.0° | 120.0° |
| H1 | C13 | C20 | H4 | 55.8° | 57.7° |
| H1 | C13 | C20 | H5 | 175.0° | 177.9° |
| H1 | C13 | C12 | H18 | 49.8° | 177.8° |
| H1 | C13 | C12 | H19 | 168.8° | 57.7° |
| H1 | C13 | C14 | H20 | 117.3° | 179.9° |
| H2 | C15 | C14 | H20 | 178.4° | 180.0° |
| H4 | C20 | C21 | H6 | 62.9° | 59.1° |
| H4 | C20 | C21 | H7 | 56.5° | 60.9° |
| H5 | C20 | C21 | H6 | 56.3° | 179.2° |
| H5 | C20 | C21 | H7 | 175.6° | 59.2° |
| H8 | C01 | C02 | H9 | 0.0° | 0.0° |
| H8 | C01 | C23 | H22 | 0.1° | 0.0° |
| H9 | C02 | C03 | H10 | 0.1° | 0.3° |
| H11 | C06 | N05 | H23 | 0.1° | 0.1° |
| H12 | C08 | C09 | H14 | 157.1° | 180.0° |
| H12 | C08 | C09 | H15 | 37.1° | 60.0° |
| H13 | C08 | C09 | H14 | 83.9° | 60.0° |
| H13 | C08 | C09 | H15 | 156.1° | 180.0° |
| H16 | C11 | C12 | H18 | 73.2° | 59.3° |
| H16 | C11 | C12 | H19 | 45.8° | 60.8° |
| H17 | C11 | C12 | H18 | 45.1° | 179.2° |
| H17 | C11 | C12 | H19 | 164.1° | 59.1° |
| H25 | N18 | O19 | H26 | 179.8° | 0.0° |
