XWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.42Å | |
| C1 | N18 | sing | 1.38Å | 1.41Å | |
| C1 | N21 | doub | 1.30Å | 1.36Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.34Å | |
| N6 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| O8 | C12 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C17 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C14 | O15 | sing | 1.43Å | 1.48Å | |
| O15 | C16 | sing | 1.43Å | 1.40Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| N18 | C19 | sing | 1.35Å | 1.41Å | |
| N18 | C22 | sing | 1.47Å | 1.50Å | |
| C19 | N20 | sing | 1.35Å | 1.38Å | |
| C19 | O23 | doub | 1.22Å | 1.21Å | |
| N20 | N21 | sing | 1.40Å | 1.37Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.08Å | 1.08Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| N20 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N18 | 127.7° | 125.7° |
| C2 | C1 | N21 | 121.1° | 125.8° |
| C1 | C2 | C3 | 123.3° | 120.5° |
| C1 | C2 | C7 | 116.8° | 120.5° |
| N18 | C1 | N21 | 111.1° | 108.5° |
| C1 | N18 | C19 | 105.9° | 108.3° |
| C1 | N18 | C22 | 129.9° | 125.9° |
| C1 | N21 | N20 | 105.2° | 108.1° |
| C3 | C2 | C7 | 120.0° | 119.0° |
| C2 | C3 | C4 | 119.6° | 118.4° |
| C2 | C3 | H24 | 120.2° | 120.8° |
| C2 | C7 | N6 | 120.2° | 120.6° |
| C2 | C7 | H25 | 119.9° | 119.7° |
| C3 | C4 | C5 | 115.2° | 119.2° |
| C3 | C4 | C9 | 123.0° | 120.4° |
| C4 | C3 | H24 | 120.2° | 120.8° |
| C5 | C4 | C9 | 121.8° | 120.4° |
| C4 | C5 | N6 | 126.2° | 120.9° |
| C4 | C5 | O8 | 115.9° | 119.5° |
| C4 | C9 | C10 | 116.1° | 117.5° |
| C4 | C9 | C11 | 121.7° | 117.5° |
| C4 | C9 | H26 | 116.6° | 115.5° |
| N6 | C5 | O8 | 117.9° | 119.6° |
| C5 | N6 | C7 | 118.8° | 121.8° |
| C5 | O8 | C12 | 119.1° | 117.0° |
| N6 | C7 | H25 | 119.9° | 119.6° |
| O8 | C12 | C13 | 104.4° | 109.6° |
| O8 | C12 | C17 | 106.3° | 109.5° |
| O8 | C12 | H31 | 112.4° | 109.5° |
| C10 | C9 | C11 | 58.1° | 60.0° |
| C9 | C10 | C11 | 61.0° | 60.0° |
| C9 | C10 | H27 | 119.8° | 117.5° |
| C9 | C10 | H28 | 119.9° | 117.5° |
| C10 | C9 | H26 | 115.7° | 117.5° |
| C9 | C11 | C10 | 60.9° | 60.0° |
| C9 | C11 | H30 | 119.9° | 117.5° |
| C9 | C11 | H29 | 119.9° | 117.5° |
| C11 | C9 | H26 | 115.7° | 117.5° |
| C11 | C10 | H27 | 119.8° | 117.5° |
| C11 | C10 | H28 | 119.8° | 117.5° |
| C10 | C11 | H30 | 119.8° | 117.5° |
| C10 | C11 | H29 | 119.9° | 117.5° |
| C13 | C12 | C17 | 111.8° | 109.1° |
| C12 | C13 | C14 | 107.0° | 109.2° |
| C12 | C13 | H32 | 110.1° | 109.5° |
| C12 | C13 | H33 | 110.1° | 109.6° |
| C13 | C12 | H31 | 110.9° | 109.5° |
| C12 | C17 | C16 | 109.1° | 109.2° |
| C12 | C17 | H39 | 109.6° | 109.5° |
| C12 | C17 | H38 | 109.6° | 109.5° |
| C17 | C12 | H31 | 110.8° | 109.6° |
| C13 | C14 | O15 | 113.1° | 109.4° |
| C14 | C13 | H32 | 110.1° | 109.5° |
| C14 | C13 | H33 | 110.1° | 109.5° |
| C13 | C14 | H34 | 108.6° | 109.5° |
| C13 | C14 | H35 | 108.5° | 109.5° |
| C14 | O15 | C16 | 114.1° | 114.1° |
| O15 | C14 | H34 | 108.6° | 109.5° |
| O15 | C14 | H35 | 108.5° | 109.5° |
| O15 | C16 | C17 | 104.7° | 109.4° |
| O15 | C16 | H36 | 110.6° | 109.5° |
| O15 | C16 | H37 | 110.7° | 109.5° |
| C17 | C16 | H36 | 110.6° | 109.5° |
| C17 | C16 | H37 | 110.6° | 109.5° |
| C16 | C17 | H39 | 109.6° | 109.5° |
| C16 | C17 | H38 | 109.6° | 109.5° |
| C19 | N18 | C22 | 124.1° | 125.9° |
| N18 | C19 | N20 | 105.2° | 107.7° |
| N18 | C19 | O23 | 126.4° | 126.2° |
| N18 | C22 | H41 | 109.5° | 109.5° |
| N18 | C22 | H43 | 109.5° | 109.4° |
| N18 | C22 | H42 | 109.4° | 109.5° |
| N20 | C19 | O23 | 128.4° | 126.2° |
| C19 | N20 | N21 | 112.5° | 107.5° |
| C19 | N20 | H40 | 123.8° | 126.2° |
| N21 | N20 | H40 | 123.8° | 126.3° |
| H27 | C10 | H28 | 109.5° | 115.6° |
| H30 | C11 | H29 | 109.4° | 115.5° |
| H32 | C13 | H33 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.5° | 109.4° |
| H39 | C17 | H38 | 109.5° | 109.6° |
| H41 | C22 | H43 | 109.4° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.5° |
| H43 | C22 | H42 | 109.5° | 109.5° |
| H34 | C14 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N18 | N21 | 178.7° | 179.7° |
| C1 | C2 | C3 | C7 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 177.6° | 180.0° |
| C1 | C2 | C7 | N6 | 177.0° | 179.7° |
| C2 | C1 | N18 | C19 | 179.2° | 180.0° |
| C2 | C1 | N18 | C22 | 3.1° | 0.1° |
| C2 | C1 | N21 | N20 | 178.6° | 179.9° |
| C1 | C2 | C3 | H24 | 2.4° | 0.1° |
| C1 | C2 | C7 | H25 | 3.0° | 0.0° |
| N18 | C1 | C2 | C3 | 53.6° | 15.0° |
| N18 | C1 | C2 | C7 | 125.6° | 164.7° |
| C1 | N18 | C19 | C22 | 176.4° | 180.0° |
| C1 | N18 | C19 | N20 | 0.9° | 0.0° |
| C1 | N18 | C19 | O23 | 179.0° | 179.7° |
| N18 | C1 | N21 | N20 | 0.1° | 0.4° |
| C1 | N18 | C22 | H41 | 180.0° | 84.5° |
| C1 | N18 | C22 | H43 | 60.0° | 155.5° |
| C1 | N18 | C22 | H42 | 60.0° | 35.6° |
| N21 | C1 | C2 | C3 | 127.8° | 164.6° |
| N21 | C1 | C2 | C7 | 53.0° | 15.6° |
| N21 | C1 | N18 | C19 | 0.5° | 0.3° |
| N21 | C1 | N18 | C22 | 175.6° | 179.7° |
| C1 | N21 | N20 | C19 | 0.7° | 0.4° |
| C1 | N21 | N20 | H40 | 179.2° | 179.5° |
| C2 | C3 | C4 | H24 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C9 | 178.6° | 180.0° |
| C3 | C2 | C7 | N6 | 2.2° | 0.5° |
| C3 | C2 | C7 | H25 | 177.8° | 179.7° |
| C7 | C2 | C3 | C4 | 1.5° | 0.3° |
| C2 | C7 | N6 | C5 | 0.8° | 0.5° |
| C2 | C7 | N6 | H25 | 180.0° | 179.7° |
| C7 | C2 | C3 | H24 | 178.4° | 179.8° |
| C3 | C4 | C5 | C9 | 178.2° | 179.9° |
| C3 | C4 | C5 | N6 | 2.0° | 0.1° |
| C3 | C4 | C5 | O8 | 177.4° | 180.0° |
| C3 | C4 | C9 | C10 | 32.0° | 59.9° |
| C3 | C4 | C9 | C11 | 35.1° | 8.7° |
| C3 | C4 | C9 | H26 | 173.6° | 154.4° |
| C4 | C5 | N6 | O8 | 179.4° | 180.0° |
| C4 | C5 | N6 | C7 | 1.4° | 0.3° |
| C4 | C5 | O8 | C12 | 176.3° | 180.0° |
| C5 | C4 | C9 | C10 | 146.0° | 120.0° |
| C5 | C4 | C9 | C11 | 146.9° | 171.4° |
| C5 | C4 | C3 | H24 | 179.6° | 180.0° |
| C5 | C4 | C9 | H26 | 4.4° | 25.7° |
| C9 | C4 | C5 | N6 | 179.8° | 180.0° |
| C9 | C4 | C5 | O8 | 0.8° | 0.0° |
| C4 | C9 | C10 | C11 | 112.6° | 107.5° |
| C4 | C9 | C10 | H26 | 142.0° | 145.0° |
| C4 | C9 | C11 | H26 | 151.5° | 145.0° |
| C4 | C9 | C10 | H27 | 2.8° | 145.0° |
| C4 | C9 | C10 | H28 | 137.7° | 0.0° |
| C4 | C9 | C11 | H30 | 147.3° | 0.0° |
| C4 | C9 | C11 | H29 | 6.8° | 145.0° |
| C9 | C4 | C3 | H24 | 1.4° | 0.1° |
| N6 | C5 | O8 | C12 | 3.1° | 0.0° |
| C5 | N6 | C7 | H25 | 179.2° | 179.7° |
| O8 | C5 | N6 | C7 | 178.0° | 179.7° |
| C5 | O8 | C12 | C13 | 91.3° | 150.0° |
| C5 | O8 | C12 | C17 | 150.3° | 90.4° |
| C5 | O8 | C12 | H31 | 28.9° | 29.8° |
| O8 | C12 | C13 | C17 | 114.5° | 119.9° |
| O8 | C12 | C13 | H31 | 121.3° | 120.2° |
| O8 | C12 | C17 | H31 | 122.4° | 120.2° |
| O8 | C12 | C13 | C14 | 165.1° | 176.9° |
| O8 | C12 | C17 | C16 | 174.6° | 176.9° |
| O8 | C12 | C13 | H32 | 75.2° | 63.2° |
| O8 | C12 | C13 | H33 | 45.5° | 56.9° |
| O8 | C12 | C17 | H39 | 54.6° | 63.3° |
| O8 | C12 | C17 | H38 | 65.5° | 56.9° |
| C10 | C9 | C11 | H26 | 105.5° | 107.5° |
| C9 | C10 | C11 | H27 | 109.7° | 107.4° |
| C9 | C10 | C11 | H28 | 109.8° | 107.5° |
| C9 | C10 | H27 | H28 | 144.2° | 145.7° |
| C10 | C9 | C11 | H30 | 109.7° | 107.5° |
| C10 | C9 | C11 | H29 | 109.7° | 107.5° |
| C9 | C11 | H30 | H29 | 144.2° | 145.8° |
| C11 | C10 | H27 | H28 | 144.2° | 145.7° |
| C10 | C11 | H30 | H29 | 144.2° | 145.6° |
| C13 | C12 | C17 | H31 | 124.3° | 119.9° |
| C12 | C13 | C14 | H32 | 119.6° | 119.9° |
| C12 | C13 | C14 | H33 | 119.6° | 120.0° |
| C12 | C13 | C14 | O15 | 48.1° | 57.6° |
| C13 | C12 | C17 | C16 | 61.2° | 56.9° |
| C12 | C13 | H32 | H33 | 121.2° | 120.2° |
| C13 | C12 | C17 | H39 | 58.7° | 176.8° |
| C13 | C12 | C17 | H38 | 178.8° | 63.0° |
| C12 | C13 | C14 | H34 | 72.4° | 62.4° |
| C12 | C13 | C14 | H35 | 168.6° | 177.6° |
| C17 | C12 | C13 | C14 | 50.6° | 57.0° |
| C12 | C17 | C16 | O15 | 64.9° | 57.6° |
| C12 | C17 | C16 | H39 | 120.0° | 119.9° |
| C12 | C17 | C16 | H38 | 119.9° | 119.9° |
| C17 | C12 | C13 | H32 | 170.3° | 176.9° |
| C17 | C12 | C13 | H33 | 69.0° | 63.0° |
| C12 | C17 | C16 | H36 | 54.3° | 177.6° |
| C12 | C17 | C16 | H37 | 175.8° | 62.4° |
| C12 | C17 | H39 | H38 | 120.2° | 120.2° |
| C13 | C14 | O15 | H34 | 120.5° | 120.0° |
| C13 | C14 | O15 | H35 | 120.5° | 120.0° |
| C13 | C14 | O15 | C16 | 59.8° | 61.1° |
| C14 | C13 | H32 | H33 | 121.2° | 120.2° |
| C14 | C13 | C12 | H31 | 73.6° | 63.0° |
| C13 | C14 | H34 | H35 | 118.3° | 120.0° |
| C14 | O15 | C16 | C17 | 65.0° | 61.1° |
| O15 | C14 | C13 | H32 | 167.7° | 177.5° |
| O15 | C14 | C13 | H33 | 71.5° | 62.3° |
| C14 | O15 | C16 | H36 | 54.2° | 178.8° |
| C14 | O15 | C16 | H37 | 175.8° | 58.9° |
| O15 | C14 | H34 | H35 | 118.3° | 120.0° |
| O15 | C16 | C17 | H36 | 119.2° | 120.0° |
| O15 | C16 | C17 | H37 | 119.2° | 120.0° |
| O15 | C16 | H36 | H37 | 122.2° | 120.0° |
| O15 | C16 | C17 | H39 | 55.0° | 177.5° |
| O15 | C16 | C17 | H38 | 175.1° | 62.4° |
| C16 | O15 | C14 | H34 | 60.7° | 58.9° |
| C16 | O15 | C14 | H35 | 179.7° | 178.9° |
| C17 | C16 | H36 | H37 | 122.2° | 120.0° |
| C16 | C17 | H39 | H38 | 120.2° | 120.1° |
| C16 | C17 | C12 | H31 | 63.0° | 62.9° |
| N18 | C19 | N20 | O23 | 179.8° | 179.7° |
| N18 | C19 | N20 | N21 | 1.0° | 0.3° |
| C19 | N18 | C22 | H41 | 4.5° | 95.6° |
| C19 | N18 | C22 | H43 | 115.4° | 24.5° |
| C19 | N18 | C22 | H42 | 124.6° | 144.4° |
| N18 | C19 | N20 | H40 | 178.9° | 179.7° |
| C22 | N18 | C19 | N20 | 175.5° | 180.0° |
| C22 | N18 | C19 | O23 | 4.7° | 0.3° |
| N18 | C22 | H41 | H43 | 120.0° | 120.0° |
| N18 | C22 | H41 | H42 | 120.0° | 120.0° |
| N18 | C22 | H43 | H42 | 120.0° | 120.0° |
| C19 | N20 | N21 | H40 | 180.0° | 180.0° |
| O23 | C19 | N20 | N21 | 178.8° | 180.0° |
| O23 | C19 | N20 | H40 | 1.2° | 0.0° |
| H27 | C10 | C11 | H30 | 140.5° | 145.0° |
| H27 | C10 | C11 | H29 | 0.0° | 0.1° |
| H27 | C10 | C9 | H26 | 144.8° | 0.1° |
| H28 | C10 | C11 | H30 | 0.0° | 0.1° |
| H28 | C10 | C11 | H29 | 140.5° | 145.0° |
| H28 | C10 | C9 | H26 | 4.2° | 145.0° |
| H30 | C11 | C9 | H26 | 4.2° | 145.1° |
| H29 | C11 | C9 | H26 | 144.8° | 0.0° |
| H32 | C13 | C12 | H31 | 46.1° | 56.9° |
| H32 | C13 | C14 | H34 | 47.2° | 57.5° |
| H32 | C13 | C14 | H35 | 71.8° | 62.5° |
| H33 | C13 | C12 | H31 | 166.8° | 177.1° |
| H33 | C13 | C14 | H34 | 167.9° | 177.7° |
| H33 | C13 | C14 | H35 | 49.0° | 57.6° |
| H36 | C16 | C17 | H39 | 174.2° | 62.5° |
| H36 | C16 | C17 | H38 | 65.7° | 57.7° |
| H37 | C16 | C17 | H39 | 64.2° | 57.5° |
| H37 | C16 | C17 | H38 | 55.9° | 177.6° |
| H39 | C17 | C12 | H31 | 177.0° | 56.9° |
| H38 | C17 | C12 | H31 | 56.9° | 177.1° |
| H41 | C22 | H43 | H42 | 120.0° | 120.0° |
