WTC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.46Å | 1.47Å | |
| N9 | C2 | sing | 1.34Å | 1.35Å | |
| N3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | N3 | sing | 1.46Å | 1.47Å | |
| N3 | N4 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O15 | doub | 1.22Å | 1.22Å | |
| C8 | N7 | sing | 1.36Å | 1.36Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C16 | C8 | sing | 1.51Å | 1.51Å | |
| N9 | C8 | doub | 1.30Å | 1.31Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C14 | C10 | sing | 1.54Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.55Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.55Å | 1.55Å | |
| 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 | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 106.8° | 107.3° |
| C2 | C1 | C6 | 117.9° | 118.1° |
| C1 | C2 | N9 | 119.7° | 119.2° |
| C1 | C2 | N3 | 106.5° | 106.6° |
| C5 | C1 | C6 | 135.3° | 134.6° |
| C1 | C5 | N4 | 108.9° | 108.3° |
| C1 | C5 | H5 | 125.6° | 125.9° |
| C1 | C6 | N7 | 117.0° | 117.5° |
| C1 | C6 | O15 | 122.3° | 121.3° |
| N9 | C2 | N3 | 133.8° | 134.3° |
| C2 | N9 | C8 | 121.7° | 121.9° |
| C2 | N3 | C10 | 124.9° | 125.8° |
| C2 | N3 | N4 | 108.6° | 108.3° |
| C10 | N3 | N4 | 126.4° | 125.9° |
| N3 | C10 | C11 | 112.2° | 110.0° |
| N3 | C10 | C14 | 110.2° | 110.0° |
| N3 | C10 | H10 | 106.3° | 110.0° |
| N3 | N4 | C5 | 109.1° | 109.5° |
| N4 | C5 | H5 | 125.6° | 125.8° |
| N7 | C6 | O15 | 120.7° | 121.2° |
| C6 | N7 | C8 | 121.1° | 120.3° |
| C6 | N7 | HN7 | 119.5° | 119.9° |
| C8 | N7 | HN7 | 119.4° | 119.9° |
| N7 | C8 | C16 | 118.4° | 118.4° |
| N7 | C8 | N9 | 122.6° | 123.0° |
| C16 | C8 | N9 | 119.0° | 118.5° |
| C8 | C16 | C17 | 109.5° | 109.4° |
| C8 | C16 | H16 | 109.5° | 109.5° |
| C8 | C16 | H16A | 109.5° | 109.5° |
| C11 | C10 | C14 | 106.9° | 106.6° |
| C11 | C10 | H10 | 109.6° | 110.0° |
| C10 | C11 | C12 | 104.4° | 106.6° |
| C10 | C11 | H11 | 111.2° | 110.1° |
| C10 | C11 | H11A | 111.2° | 110.0° |
| C14 | C10 | H10 | 111.7° | 110.0° |
| C10 | C14 | C13 | 105.8° | 104.1° |
| C10 | C14 | H14 | 110.7° | 110.5° |
| C10 | C14 | H14A | 110.7° | 110.5° |
| C12 | C11 | H11 | 111.2° | 110.1° |
| C12 | C11 | H11A | 111.2° | 110.0° |
| C11 | C12 | C13 | 103.0° | 104.2° |
| C11 | C12 | H12 | 111.7° | 110.4° |
| C11 | C12 | H12A | 111.7° | 110.5° |
| H11 | C11 | H11A | 107.7° | 110.0° |
| C13 | C12 | H12 | 111.7° | 110.5° |
| C13 | C12 | H12A | 111.7° | 110.6° |
| C12 | C13 | C14 | 103.0° | 102.7° |
| C12 | C13 | H13 | 111.7° | 110.8° |
| C12 | C13 | H13A | 111.7° | 110.7° |
| H12 | C12 | H12A | 107.2° | 110.5° |
| C14 | C13 | H13 | 111.7° | 110.8° |
| C14 | C13 | H13A | 111.7° | 110.7° |
| C13 | C14 | H14 | 110.7° | 110.5° |
| C13 | C14 | H14A | 110.7° | 110.5° |
| H13 | C13 | H13A | 107.2° | 110.9° |
| H14 | C14 | H14A | 108.2° | 110.5° |
| C17 | C16 | H16 | 109.5° | 109.5° |
| C17 | C16 | H16A | 109.4° | 109.5° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | C22 | 120.6° | 120.0° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| C18 | C17 | C22 | 119.2° | 119.9° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 119.9° |
| C17 | C22 | C21 | 120.5° | 120.0° |
| C17 | C22 | H22 | 119.7° | 119.9° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C6 | 179.7° | 179.7° |
| C1 | C2 | N9 | N3 | 179.3° | 180.0° |
| C1 | C2 | N3 | C10 | 177.6° | 180.0° |
| C1 | C2 | N3 | N4 | 0.3° | 0.0° |
| C2 | C1 | C5 | N4 | 0.8° | 0.0° |
| C2 | C1 | C5 | H5 | 179.2° | 179.7° |
| C2 | C1 | C6 | N7 | 0.2° | 0.3° |
| C2 | C1 | C6 | O15 | 179.3° | 179.6° |
| C1 | C2 | N9 | C8 | 0.2° | 0.2° |
| C5 | C1 | C2 | N9 | 179.8° | 180.0° |
| C5 | C1 | C2 | N3 | 0.3° | 0.0° |
| C1 | C5 | N4 | N3 | 1.0° | 0.0° |
| C1 | C5 | N4 | H5 | 180.0° | 179.7° |
| C5 | C1 | C6 | N7 | 179.5° | 180.0° |
| C5 | C1 | C6 | O15 | 0.4° | 0.1° |
| C6 | C1 | C2 | N9 | 0.0° | 0.2° |
| C6 | C1 | C2 | N3 | 179.4° | 179.8° |
| C6 | C1 | C5 | N4 | 178.9° | 179.7° |
| C6 | C1 | C5 | H5 | 1.1° | 0.1° |
| C1 | C6 | N7 | O15 | 179.1° | 179.9° |
| C1 | C6 | N7 | C8 | 0.5° | 0.0° |
| C1 | C6 | N7 | HN7 | 179.5° | 180.0° |
| N9 | C2 | N3 | C10 | 1.7° | 0.0° |
| N9 | C2 | N3 | N4 | 179.1° | 180.0° |
| C2 | N9 | C8 | N7 | 0.6° | 0.6° |
| C2 | N9 | C8 | C16 | 179.7° | 179.9° |
| C2 | N3 | C10 | N4 | 176.9° | 180.0° |
| C2 | N3 | N4 | C5 | 0.8° | 0.0° |
| N3 | C2 | N9 | C8 | 179.5° | 179.7° |
| C2 | N3 | C10 | C11 | 113.9° | 120.7° |
| C2 | N3 | C10 | C14 | 127.1° | 122.1° |
| C2 | N3 | C10 | H10 | 5.9° | 0.7° |
| C10 | N3 | N4 | C5 | 178.1° | 180.0° |
| N3 | C10 | C11 | C14 | 121.0° | 119.3° |
| N3 | C10 | C11 | H10 | 117.8° | 121.4° |
| N3 | C10 | C14 | H10 | 117.9° | 121.4° |
| N3 | C10 | C11 | C12 | 141.3° | 119.3° |
| N3 | C10 | C11 | H11 | 21.3° | 0.0° |
| N3 | C10 | C11 | H11A | 98.7° | 121.4° |
| N3 | C10 | C14 | C13 | 117.3° | 95.6° |
| N3 | C10 | C14 | H14 | 122.7° | 145.6° |
| N3 | C10 | C14 | H14A | 2.7° | 23.0° |
| N3 | N4 | C5 | H5 | 179.0° | 179.7° |
| N4 | N3 | C10 | C11 | 69.3° | 59.3° |
| N4 | N3 | C10 | C14 | 49.8° | 57.9° |
| N4 | N3 | C10 | H10 | 171.0° | 179.3° |
| C6 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C6 | N7 | C8 | C16 | 179.9° | 180.0° |
| C6 | N7 | C8 | N9 | 0.7° | 0.5° |
| O15 | C6 | N7 | C8 | 179.6° | 179.9° |
| O15 | C6 | N7 | HN7 | 0.4° | 0.1° |
| N7 | C8 | C16 | N9 | 179.1° | 179.5° |
| N7 | C8 | C16 | C17 | 94.3° | 180.0° |
| N7 | C8 | C16 | H16 | 145.7° | 60.0° |
| N7 | C8 | C16 | H16A | 25.7° | 60.0° |
| HN7 | N7 | C8 | C16 | 0.1° | 0.0° |
| HN7 | N7 | C8 | N9 | 179.3° | 179.5° |
| C8 | C16 | C17 | H16 | 120.0° | 120.0° |
| C8 | C16 | C17 | H16A | 120.0° | 120.0° |
| C8 | C16 | H16 | H16A | 120.0° | 120.1° |
| C8 | C16 | C17 | C18 | 122.9° | 89.7° |
| C8 | C16 | C17 | C22 | 57.0° | 90.0° |
| N9 | C8 | C16 | C17 | 84.9° | 0.5° |
| N9 | C8 | C16 | H16 | 35.1° | 119.5° |
| N9 | C8 | C16 | H16A | 155.2° | 120.4° |
| C11 | C10 | C14 | H10 | 119.9° | 119.3° |
| C10 | C11 | C12 | H11 | 120.0° | 119.3° |
| C10 | C11 | C12 | H11A | 120.0° | 119.3° |
| C10 | C11 | H11 | H11A | 122.1° | 121.4° |
| C10 | C11 | C12 | C13 | 37.7° | 23.7° |
| C10 | C11 | C12 | H12 | 157.7° | 142.3° |
| C10 | C11 | C12 | H12A | 82.3° | 95.1° |
| C11 | C10 | C14 | C13 | 4.9° | 23.6° |
| C11 | C10 | C14 | H14 | 115.0° | 95.1° |
| C11 | C10 | C14 | H14A | 124.9° | 142.3° |
| C14 | C10 | C11 | C12 | 20.3° | 0.0° |
| C14 | C10 | C11 | H11 | 99.7° | 119.3° |
| C14 | C10 | C11 | H11A | 140.3° | 119.3° |
| C10 | C14 | C13 | C12 | 28.0° | 38.0° |
| C10 | C14 | C13 | H14 | 120.0° | 118.7° |
| C10 | C14 | C13 | H14A | 120.0° | 118.7° |
| C10 | C14 | C13 | H13 | 92.0° | 80.4° |
| C10 | C14 | C13 | H13A | 148.0° | 156.2° |
| C10 | C14 | H14 | H14A | 121.5° | 122.7° |
| H10 | C10 | C11 | C12 | 100.9° | 119.3° |
| H10 | C10 | C11 | H11 | 139.1° | 121.4° |
| H10 | C10 | C11 | H11A | 19.1° | 0.0° |
| H10 | C10 | C14 | C13 | 124.8° | 142.9° |
| H10 | C10 | C14 | H14 | 4.8° | 24.2° |
| H10 | C10 | C14 | H14A | 115.2° | 98.4° |
| C12 | C11 | H11 | H11A | 122.1° | 121.4° |
| C11 | C12 | C13 | H12 | 120.0° | 118.6° |
| C11 | C12 | C13 | H12A | 120.0° | 118.7° |
| C11 | C12 | H12 | H12A | 122.6° | 122.6° |
| C11 | C12 | C13 | C14 | 40.6° | 38.0° |
| C11 | C12 | C13 | H13 | 79.4° | 80.4° |
| C11 | C12 | C13 | H13A | 160.6° | 156.2° |
| H11 | C11 | C12 | C13 | 82.3° | 95.6° |
| H11 | C11 | C12 | H12 | 37.7° | 23.0° |
| H11 | C11 | C12 | H12A | 157.7° | 145.6° |
| H11A | C11 | C12 | C13 | 157.7° | 142.9° |
| H11A | C11 | C12 | H12 | 82.3° | 98.4° |
| H11A | C11 | C12 | H12A | 37.7° | 24.2° |
| C13 | C12 | H12 | H12A | 122.6° | 122.7° |
| C12 | C13 | C14 | H13 | 120.0° | 118.4° |
| C12 | C13 | C14 | H13A | 120.0° | 118.2° |
| C12 | C13 | H13 | H13A | 122.6° | 123.3° |
| C12 | C13 | C14 | H14 | 92.0° | 80.7° |
| C12 | C13 | C14 | H14A | 148.0° | 156.7° |
| H12 | C12 | C13 | C14 | 160.6° | 156.6° |
| H12 | C12 | C13 | H13 | 40.6° | 38.3° |
| H12 | C12 | C13 | H13A | 79.4° | 85.1° |
| H12A | C12 | C13 | C14 | 79.4° | 80.7° |
| H12A | C12 | C13 | H13 | 160.6° | 160.9° |
| H12A | C12 | C13 | H13A | 40.6° | 37.5° |
| C14 | C13 | H13 | H13A | 122.6° | 123.4° |
| C13 | C14 | H14 | H14A | 121.5° | 122.6° |
| H13 | C13 | C14 | H14 | 148.0° | 160.9° |
| H13 | C13 | C14 | H14A | 28.0° | 38.3° |
| H13A | C13 | C14 | H14 | 28.0° | 37.5° |
| H13A | C13 | C14 | H14A | 92.0° | 85.1° |
| C17 | C16 | H16 | H16A | 120.0° | 120.0° |
| C16 | C17 | C18 | C22 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 179.9° | 179.9° |
| C16 | C17 | C18 | H18 | 0.1° | 0.0° |
| C16 | C17 | C22 | C21 | 179.6° | 179.7° |
| C16 | C17 | C22 | H22 | 0.4° | 0.0° |
| H16 | C16 | C17 | C18 | 2.9° | 150.3° |
| H16 | C16 | C17 | C22 | 177.0° | 30.0° |
| H16A | C16 | C17 | C18 | 117.2° | 30.2° |
| H16A | C16 | C17 | C22 | 63.0° | 150.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 179.9° |
| C18 | C17 | C22 | C21 | 0.3° | 0.6° |
| C18 | C17 | C22 | H22 | 179.8° | 179.8° |
| C22 | C17 | C18 | C19 | 0.0° | 0.3° |
| C22 | C17 | C18 | H18 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.4° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C22 | C21 | H21 | 179.5° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.2° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 179.6° | 179.8° |
| H20 | C20 | C21 | C22 | 179.7° | 179.8° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
