TWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.40Å | 1.44Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | O11 | sing | 1.36Å | 1.43Å | |
| C10 | O11 | sing | 1.43Å | 1.42Å | |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C08 | C09 | doub | 1.35Å | 1.36Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.34Å | Aromatic |
| C09 | N19 | sing | 1.34Å | 1.34Å | Aromatic |
| C04 | C03 | sing | 1.55Å | 1.62Å | |
| C04 | N05 | sing | 1.48Å | 1.53Å | |
| N07 | C03 | sing | 1.47Å | 1.52Å | |
| N07 | N20 | sing | 1.29Å | 1.35Å | Aromatic |
| C03 | C02 | sing | 1.55Å | 1.29Å | |
| N19 | N20 | doub | 1.29Å | 1.35Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.36Å | |
| O01 | C02 | sing | 1.43Å | 1.44Å | |
| C02 | C06 | sing | 1.54Å | 1.67Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N05 | H14 | sing | 1.01Å | 1.00Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| O01 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C15 | C14 | 120.2° | 120.0° |
| N16 | C15 | C17 | 118.6° | 120.0° |
| C15 | N16 | H16 | 109.5° | 120.0° |
| C15 | N16 | H17 | 109.5° | 120.0° |
| C15 | C14 | C13 | 119.2° | 120.0° |
| C14 | C15 | C17 | 121.2° | 120.0° |
| C15 | C14 | H12 | 120.4° | 120.0° |
| C14 | C13 | C12 | 119.2° | 120.0° |
| C14 | C13 | H3 | 120.4° | 120.0° |
| C13 | C14 | H12 | 120.4° | 120.0° |
| C15 | C17 | C18 | 119.9° | 120.0° |
| C15 | C17 | H4 | 120.1° | 120.0° |
| C13 | C12 | C18 | 121.5° | 120.0° |
| C13 | C12 | O11 | 121.8° | 120.0° |
| C12 | C13 | H3 | 120.4° | 120.0° |
| C17 | C18 | C12 | 119.0° | 120.0° |
| C18 | C17 | H4 | 120.1° | 120.0° |
| C17 | C18 | H13 | 120.5° | 120.0° |
| C18 | C12 | O11 | 116.7° | 120.0° |
| C12 | C18 | H13 | 120.5° | 119.9° |
| C12 | O11 | C10 | 113.8° | 117.0° |
| O11 | C10 | C09 | 108.4° | 109.5° |
| O11 | C10 | H1 | 109.7° | 109.5° |
| O11 | C10 | H2 | 109.7° | 109.5° |
| C10 | C09 | C08 | 126.5° | 126.8° |
| C10 | C09 | N19 | 125.0° | 126.8° |
| C09 | C10 | H1 | 109.7° | 109.5° |
| C09 | C10 | H2 | 109.7° | 109.5° |
| C09 | C08 | N07 | 107.0° | 106.2° |
| C08 | C09 | N19 | 108.5° | 106.5° |
| C09 | C08 | H11 | 126.5° | 126.9° |
| C08 | N07 | C03 | 126.9° | 125.9° |
| C08 | N07 | N20 | 108.9° | 108.3° |
| N07 | C08 | H11 | 126.5° | 126.9° |
| C09 | N19 | N20 | 108.0° | 108.9° |
| C03 | C04 | N05 | 101.6° | 104.8° |
| C04 | C03 | N07 | 108.7° | 111.0° |
| C04 | C03 | C02 | 105.3° | 101.7° |
| C04 | C03 | H6 | 108.9° | 111.0° |
| C03 | C04 | H7 | 111.4° | 110.4° |
| C03 | C04 | H8 | 111.4° | 110.4° |
| C04 | N05 | C06 | 107.0° | 108.5° |
| N05 | C04 | H7 | 111.4° | 110.4° |
| N05 | C04 | H8 | 111.4° | 110.4° |
| C04 | N05 | H14 | 110.1° | 111.0° |
| C03 | N07 | N20 | 124.2° | 125.9° |
| N07 | C03 | C02 | 109.9° | 111.0° |
| N07 | C03 | H6 | 110.1° | 110.9° |
| N07 | N20 | N19 | 107.6° | 110.2° |
| C03 | C02 | O01 | 111.4° | 110.9° |
| C03 | C02 | C06 | 106.5° | 103.0° |
| C03 | C02 | H5 | 112.6° | 110.7° |
| C02 | C03 | H6 | 113.8° | 111.0° |
| N05 | C06 | C02 | 106.6° | 107.3° |
| N05 | C06 | H9 | 110.2° | 109.9° |
| N05 | C06 | H10 | 110.2° | 110.0° |
| C06 | N05 | H14 | 110.1° | 111.0° |
| O01 | C02 | C06 | 108.7° | 110.7° |
| O01 | C02 | H5 | 110.2° | 110.6° |
| C02 | O01 | H18 | 109.5° | 114.0° |
| C06 | C02 | H5 | 107.3° | 110.7° |
| C02 | C06 | H9 | 110.2° | 109.9° |
| C02 | C06 | H10 | 110.2° | 109.9° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 110.4° |
| H9 | C06 | H10 | 109.5° | 109.8° |
| H16 | N16 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C14 | C17 | 179.8° | 179.1° |
| N16 | C15 | C14 | C13 | 180.0° | 179.7° |
| N16 | C15 | C17 | C18 | 179.9° | 180.0° |
| N16 | C15 | C17 | H4 | 0.1° | 0.9° |
| N16 | C15 | C14 | H12 | 0.1° | 0.3° |
| C15 | N16 | H16 | H17 | 120.0° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C17 | C18 | 0.2° | 0.9° |
| C15 | C14 | C13 | H3 | 179.9° | 179.7° |
| C14 | C15 | C17 | H4 | 179.8° | 180.0° |
| C14 | C15 | N16 | H16 | 180.0° | 179.1° |
| C14 | C15 | N16 | H17 | 60.0° | 0.9° |
| C13 | C14 | C15 | C17 | 0.2° | 0.6° |
| C14 | C13 | C12 | H3 | 180.0° | 179.7° |
| C14 | C13 | C12 | C18 | 0.0° | 0.4° |
| C14 | C13 | C12 | O11 | 179.7° | 179.7° |
| C15 | C17 | C18 | H4 | 180.0° | 179.1° |
| C15 | C17 | C18 | C12 | 0.1° | 0.5° |
| C17 | C15 | C14 | H12 | 179.8° | 179.4° |
| C15 | C17 | C18 | H13 | 179.9° | 180.0° |
| C17 | C15 | N16 | H16 | 0.2° | 0.0° |
| C17 | C15 | N16 | H17 | 119.9° | 180.0° |
| C13 | C12 | C18 | C17 | 0.0° | 0.1° |
| C13 | C12 | C18 | O11 | 179.7° | 179.9° |
| C13 | C12 | O11 | C10 | 0.2° | 180.0° |
| C12 | C13 | C14 | H12 | 179.9° | 180.0° |
| C13 | C12 | C18 | H13 | 180.0° | 179.4° |
| C17 | C18 | C12 | H13 | 180.0° | 179.5° |
| C17 | C18 | C12 | O11 | 179.7° | 180.0° |
| C18 | C12 | O11 | C10 | 179.5° | 0.1° |
| C18 | C12 | C13 | H3 | 180.0° | 180.0° |
| C12 | C18 | C17 | H4 | 179.9° | 179.7° |
| C12 | O11 | C10 | C09 | 80.3° | 180.0° |
| C12 | O11 | C10 | H1 | 39.5° | 60.0° |
| C12 | O11 | C10 | H2 | 159.9° | 60.0° |
| O11 | C12 | C13 | H3 | 0.3° | 0.1° |
| O11 | C12 | C18 | H13 | 0.3° | 0.5° |
| O11 | C10 | C09 | H1 | 119.8° | 120.0° |
| O11 | C10 | C09 | H2 | 119.8° | 120.0° |
| O11 | C10 | C09 | C08 | 147.3° | 0.0° |
| O11 | C10 | C09 | N19 | 31.4° | 180.0° |
| O11 | C10 | H1 | H2 | 120.5° | 120.0° |
| C10 | C09 | C08 | N19 | 178.9° | 180.0° |
| C10 | C09 | C08 | N07 | 179.9° | 180.0° |
| C10 | C09 | N19 | N20 | 179.4° | 179.9° |
| C09 | C10 | H1 | H2 | 120.5° | 120.0° |
| C10 | C09 | C08 | H11 | 0.1° | 0.3° |
| C09 | C08 | N07 | H11 | 180.0° | 179.7° |
| C09 | C08 | N07 | C03 | 178.6° | 180.0° |
| C09 | C08 | N07 | N20 | 1.1° | 0.0° |
| C08 | C09 | N19 | N20 | 0.5° | 0.0° |
| C08 | C09 | C10 | H1 | 27.4° | 120.0° |
| C08 | C09 | C10 | H2 | 92.9° | 120.0° |
| N07 | C08 | C09 | N19 | 1.0° | 0.0° |
| C08 | N07 | C03 | C04 | 113.5° | 27.3° |
| C08 | N07 | C03 | N20 | 179.6° | 180.0° |
| C08 | N07 | C03 | C02 | 131.8° | 85.0° |
| C08 | N07 | N20 | N19 | 0.7° | 0.0° |
| C08 | N07 | C03 | H6 | 5.6° | 151.1° |
| C09 | N19 | N20 | N07 | 0.1° | 0.0° |
| N19 | C09 | C10 | H1 | 151.3° | 60.0° |
| N19 | C09 | C10 | H2 | 88.4° | 60.0° |
| N19 | C09 | C08 | H11 | 179.0° | 179.7° |
| C03 | C04 | N05 | H7 | 118.7° | 118.8° |
| C03 | C04 | N05 | H8 | 118.8° | 118.8° |
| C04 | C03 | N07 | C02 | 114.7° | 112.3° |
| C04 | C03 | N07 | H6 | 119.1° | 123.8° |
| C04 | C03 | N07 | N20 | 66.9° | 152.7° |
| C04 | C03 | C02 | H6 | 119.1° | 118.1° |
| C03 | C04 | N05 | C06 | 29.8° | 24.1° |
| C04 | C03 | C02 | O01 | 90.4° | 154.1° |
| C04 | C03 | C02 | C06 | 28.0° | 35.7° |
| C04 | C03 | C02 | H5 | 145.3° | 82.7° |
| C03 | C04 | H7 | H8 | 123.7° | 122.3° |
| C03 | C04 | N05 | H14 | 89.7° | 146.3° |
| N05 | C04 | C03 | N07 | 80.8° | 155.2° |
| N05 | C04 | C03 | C02 | 36.9° | 37.1° |
| C04 | N05 | C06 | H14 | 119.6° | 122.2° |
| C04 | N05 | C06 | C02 | 14.6° | 1.0° |
| N05 | C04 | C03 | H6 | 159.3° | 81.0° |
| N05 | C04 | H7 | H8 | 123.7° | 122.3° |
| C04 | N05 | C06 | H9 | 134.2° | 120.4° |
| C04 | N05 | C06 | H10 | 104.9° | 118.5° |
| N07 | C03 | C02 | H6 | 124.0° | 123.8° |
| C03 | N07 | N20 | N19 | 178.9° | 180.0° |
| N07 | C03 | C02 | O01 | 152.7° | 87.8° |
| N07 | C03 | C02 | C06 | 88.9° | 153.8° |
| N07 | C03 | C02 | H5 | 28.4° | 35.4° |
| N07 | C03 | C04 | H7 | 37.9° | 36.3° |
| N07 | C03 | C04 | H8 | 160.5° | 86.0° |
| C03 | N07 | C08 | H11 | 1.4° | 0.2° |
| N20 | N07 | C03 | C02 | 47.8° | 95.0° |
| N20 | N07 | C03 | H6 | 174.0° | 28.9° |
| N20 | N07 | C08 | H11 | 178.9° | 179.8° |
| C03 | C02 | C06 | N05 | 9.9° | 22.3° |
| C03 | C02 | O01 | C06 | 117.1° | 113.7° |
| C03 | C02 | O01 | H5 | 125.6° | 123.2° |
| C03 | C02 | C06 | H5 | 120.7° | 118.4° |
| C02 | C03 | C04 | H7 | 155.6° | 81.7° |
| C02 | C03 | C04 | H8 | 81.8° | 155.9° |
| C03 | C02 | C06 | H9 | 109.6° | 97.1° |
| C03 | C02 | C06 | H10 | 129.5° | 141.9° |
| C03 | C02 | O01 | H18 | 180.0° | 175.1° |
| N05 | C06 | C02 | O01 | 110.2° | 140.9° |
| N05 | C06 | C02 | H9 | 119.6° | 119.4° |
| N05 | C06 | C02 | H10 | 119.5° | 119.6° |
| N05 | C06 | C02 | H5 | 130.7° | 96.1° |
| C06 | N05 | C04 | H7 | 148.5° | 94.7° |
| C06 | N05 | C04 | H8 | 88.9° | 142.9° |
| N05 | C06 | H9 | H10 | 121.3° | 121.2° |
| O01 | C02 | C06 | H5 | 119.1° | 123.0° |
| O01 | C02 | C03 | H6 | 28.7° | 36.0° |
| O01 | C02 | C06 | H9 | 130.2° | 21.4° |
| O01 | C02 | C06 | H10 | 9.3° | 99.5° |
| C06 | C02 | C03 | H6 | 147.1° | 82.4° |
| C02 | C06 | H9 | H10 | 121.3° | 121.0° |
| C02 | C06 | N05 | H14 | 105.0° | 123.2° |
| C06 | C02 | O01 | H18 | 62.9° | 61.4° |
| H3 | C13 | C14 | H12 | 0.1° | 0.3° |
| H4 | C17 | C18 | H13 | 0.1° | 0.9° |
| H5 | C02 | C03 | H6 | 95.6° | 159.2° |
| H5 | C02 | C06 | H9 | 11.1° | 144.5° |
| H5 | C02 | C06 | H10 | 109.8° | 23.5° |
| H5 | C02 | O01 | H18 | 54.4° | 61.7° |
| H6 | C03 | C04 | H7 | 82.0° | 160.1° |
| H6 | C03 | C04 | H8 | 40.5° | 37.8° |
| H7 | C04 | N05 | H14 | 29.0° | 27.5° |
| H8 | C04 | N05 | H14 | 151.5° | 94.8° |
| H9 | C06 | N05 | H14 | 14.6° | 117.4° |
| H10 | C06 | N05 | H14 | 135.5° | 3.7° |
