XM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| N8 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N11 | sing | 1.38Å | 1.39Å | |
| CL1 | C25 | sing | 1.74Å | 1.73Å | |
| C7 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N6 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | C21 | sing | 1.47Å | 1.48Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| N5 | HN5A | sing | 1.01Å | 1.00Å | |
| N6 | C7 | sing | 1.37Å | 1.35Å | Aromatic |
| N10 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| N10 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | C16 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | N14 | sing | 1.47Å | 1.48Å | |
| N14 | C17 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| 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 | |
| C17 | O18 | doub | 1.21Å | 1.24Å | |
| C17 | C19 | sing | 1.51Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N8 | 118.0° | 118.4° |
| C2 | C1 | N11 | 120.5° | 120.8° |
| C1 | C2 | C7 | 117.9° | 118.6° |
| C1 | C2 | C3 | 130.9° | 135.2° |
| N8 | C1 | N11 | 121.5° | 120.8° |
| C1 | N8 | C9 | 118.0° | 121.0° |
| C1 | N11 | C12 | 116.7° | 111.0° |
| C1 | N11 | C16 | 120.0° | 111.0° |
| CL1 | C25 | C24 | 119.4° | 120.0° |
| CL1 | C25 | C26 | 119.7° | 120.0° |
| C7 | C2 | C3 | 111.2° | 106.2° |
| C2 | C7 | N6 | 106.8° | 107.2° |
| C2 | C7 | N10 | 125.0° | 118.6° |
| C2 | C3 | C4 | 102.1° | 106.8° |
| C2 | C3 | H3 | 129.0° | 126.5° |
| C4 | C3 | H3 | 128.9° | 126.6° |
| C3 | C4 | N6 | 111.9° | 109.8° |
| C3 | C4 | H4 | 124.0° | 125.1° |
| N6 | C4 | H4 | 124.0° | 125.1° |
| C4 | N6 | C7 | 107.9° | 110.0° |
| C4 | N6 | HN6 | 126.0° | 125.0° |
| C21 | N5 | HN5 | 109.5° | 111.1° |
| C21 | N5 | HN5A | 109.5° | 111.0° |
| N5 | C21 | C19 | 113.3° | 109.5° |
| N5 | C21 | H21 | 108.2° | 109.5° |
| N5 | C21 | H21A | 108.2° | 109.4° |
| HN5 | N5 | HN5A | 109.4° | 110.9° |
| N6 | C7 | N10 | 128.1° | 134.3° |
| C7 | N6 | HN6 | 126.0° | 125.0° |
| C7 | N10 | C9 | 112.1° | 120.7° |
| N8 | C9 | N10 | 129.0° | 122.7° |
| N8 | C9 | H9 | 115.5° | 118.7° |
| N10 | C9 | H9 | 115.5° | 118.7° |
| C12 | N11 | C16 | 111.5° | 111.2° |
| N11 | C12 | C13 | 116.5° | 109.4° |
| N11 | C12 | H12 | 107.2° | 109.5° |
| N11 | C12 | H12A | 107.2° | 109.5° |
| N11 | C16 | C15 | 115.9° | 109.3° |
| N11 | C16 | H16 | 107.4° | 109.5° |
| N11 | C16 | H16A | 107.4° | 109.5° |
| C13 | C12 | H12 | 107.2° | 109.5° |
| C13 | C12 | H12A | 107.2° | 109.5° |
| C12 | C13 | N14 | 113.0° | 108.5° |
| C12 | C13 | H13 | 108.3° | 109.6° |
| C12 | C13 | H13A | 108.3° | 109.6° |
| H12 | C12 | H12A | 111.6° | 109.5° |
| N14 | C13 | H13 | 108.3° | 109.7° |
| N14 | C13 | H13A | 108.3° | 109.6° |
| C13 | N14 | C15 | 113.8° | 118.2° |
| C13 | N14 | C17 | 122.6° | 120.9° |
| H13 | C13 | H13A | 110.6° | 109.7° |
| C15 | N14 | C17 | 123.1° | 120.9° |
| N14 | C15 | C16 | 112.1° | 108.5° |
| N14 | C15 | H15 | 108.6° | 109.7° |
| N14 | C15 | H15A | 108.6° | 109.6° |
| N14 | C17 | O18 | 121.5° | 120.0° |
| N14 | C17 | C19 | 121.0° | 120.0° |
| C16 | C15 | H15 | 108.6° | 109.7° |
| C16 | C15 | H15A | 108.6° | 109.8° |
| C15 | C16 | H16 | 107.4° | 109.5° |
| C15 | C16 | H16A | 107.4° | 109.5° |
| H15 | C15 | H15A | 110.3° | 109.6° |
| H16 | C16 | H16A | 111.5° | 109.5° |
| O18 | C17 | C19 | 117.4° | 120.0° |
| C17 | C19 | C20 | 111.7° | 109.5° |
| C17 | C19 | C21 | 112.2° | 109.5° |
| C17 | C19 | H19 | 108.4° | 109.5° |
| C20 | C19 | C21 | 115.6° | 109.4° |
| C20 | C19 | H19 | 104.3° | 109.5° |
| C19 | C20 | C22 | 109.3° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.4° |
| C19 | C20 | H20A | 109.5° | 109.5° |
| C21 | C19 | H19 | 103.7° | 109.5° |
| C19 | C21 | H21 | 108.2° | 109.5° |
| C19 | C21 | H21A | 108.2° | 109.5° |
| C22 | C20 | H20 | 109.5° | 109.5° |
| C22 | C20 | H20A | 109.5° | 109.5° |
| C20 | C22 | C23 | 119.7° | 120.0° |
| C20 | C22 | C27 | 119.5° | 120.0° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H21 | C21 | H21A | 110.8° | 109.5° |
| C23 | C22 | C27 | 120.8° | 120.0° |
| C22 | C23 | C24 | 119.4° | 120.0° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C22 | C27 | C26 | 120.0° | 120.0° |
| C22 | C27 | H27 | 120.0° | 119.9° |
| C24 | C23 | H23 | 120.3° | 120.0° |
| C23 | C24 | C25 | 119.7° | 120.0° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C25 | C24 | H24 | 120.2° | 120.0° |
| C24 | C25 | C26 | 121.0° | 119.9° |
| C25 | C26 | C27 | 119.1° | 120.0° |
| C25 | C26 | H26 | 120.4° | 120.0° |
| C27 | C26 | H26 | 120.4° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N8 | N11 | 179.1° | 179.7° |
| C1 | C2 | C7 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 0.0° | 0.0° |
| C1 | C2 | C7 | N6 | 180.0° | 180.0° |
| C1 | C2 | C7 | N10 | 0.0° | 0.0° |
| C2 | C1 | N8 | C9 | 0.3° | 0.3° |
| C2 | C1 | N11 | C12 | 175.0° | 180.0° |
| C2 | C1 | N11 | C16 | 35.3° | 55.7° |
| N8 | C1 | C2 | C7 | 0.2° | 0.2° |
| N8 | C1 | C2 | C3 | 179.8° | 179.8° |
| C1 | N8 | C9 | N10 | 0.2° | 0.0° |
| C1 | N8 | C9 | H9 | 179.8° | 180.0° |
| N8 | C1 | N11 | C12 | 4.0° | 0.3° |
| N8 | C1 | N11 | C16 | 143.7° | 124.0° |
| N11 | C1 | C2 | C7 | 179.3° | 180.0° |
| N11 | C1 | C2 | C3 | 0.7° | 0.0° |
| N11 | C1 | N8 | C9 | 179.3° | 180.0° |
| C1 | N11 | C12 | C16 | 143.0° | 124.1° |
| C1 | N11 | C12 | C13 | 172.7° | 172.8° |
| C1 | N11 | C12 | H12 | 52.7° | 52.8° |
| C1 | N11 | C12 | H12A | 67.3° | 67.2° |
| C1 | N11 | C16 | C15 | 172.3° | 172.8° |
| C1 | N11 | C16 | H16 | 67.7° | 67.2° |
| C1 | N11 | C16 | H16A | 52.3° | 52.8° |
| CL1 | C25 | C24 | C23 | 179.8° | 180.0° |
| CL1 | C25 | C24 | C26 | 179.7° | 180.0° |
| CL1 | C25 | C24 | H24 | 0.2° | 0.1° |
| CL1 | C25 | C26 | C27 | 179.8° | 179.8° |
| CL1 | C25 | C26 | H26 | 0.2° | 0.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C7 | N6 | C4 | 0.0° | 0.0° |
| C2 | C7 | N6 | N10 | 180.0° | 179.9° |
| C2 | C7 | N10 | C9 | 0.1° | 0.3° |
| C2 | C7 | N6 | HN6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | N6 | 0.0° | 0.0° |
| C3 | C2 | C7 | N10 | 180.0° | 180.0° |
| C3 | C4 | N6 | H4 | 180.0° | 180.0° |
| C3 | C4 | N6 | C7 | 0.0° | 0.0° |
| C3 | C4 | N6 | HN6 | 180.0° | 180.0° |
| H3 | C3 | C4 | N6 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C4 | N6 | C7 | N10 | 180.0° | 180.0° |
| H4 | C4 | N6 | C7 | 180.0° | 180.0° |
| H4 | C4 | N6 | HN6 | 0.0° | 0.0° |
| C21 | N5 | HN5 | HN5A | 120.0° | 124.0° |
| N5 | C21 | C19 | C17 | 36.7° | 63.6° |
| N5 | C21 | C19 | C20 | 166.4° | 176.4° |
| N5 | C21 | C19 | H21 | 120.0° | 120.0° |
| N5 | C21 | C19 | H21A | 120.0° | 120.0° |
| N5 | C21 | C19 | H19 | 80.1° | 56.4° |
| N5 | C21 | H21 | H21A | 118.4° | 120.0° |
| HN5 | N5 | C21 | C19 | 180.0° | 58.6° |
| HN5 | N5 | C21 | H21 | 60.0° | 178.6° |
| HN5 | N5 | C21 | H21A | 60.1° | 61.4° |
| HN5A | N5 | C21 | C19 | 60.0° | 177.5° |
| HN5A | N5 | C21 | H21 | 60.0° | 57.4° |
| HN5A | N5 | C21 | H21A | 180.0° | 62.6° |
| N6 | C7 | N10 | C9 | 179.9° | 179.8° |
| C7 | N10 | C9 | N8 | 0.0° | 0.3° |
| C7 | N10 | C9 | H9 | 180.0° | 179.7° |
| N10 | C7 | N6 | HN6 | 0.0° | 0.1° |
| N8 | C9 | N10 | H9 | 180.0° | 180.0° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | H12 | H12A | 117.1° | 120.0° |
| N11 | C12 | C13 | N14 | 46.1° | 53.8° |
| N11 | C12 | C13 | H13 | 73.9° | 65.9° |
| N11 | C12 | C13 | H13A | 166.1° | 173.6° |
| C12 | N11 | C16 | C15 | 46.1° | 63.1° |
| C12 | N11 | C16 | H16 | 73.9° | 56.9° |
| C12 | N11 | C16 | H16A | 166.1° | 176.9° |
| C16 | N11 | C12 | C13 | 44.3° | 63.1° |
| C16 | N11 | C12 | H12 | 164.3° | 176.9° |
| C16 | N11 | C12 | H12A | 75.7° | 56.9° |
| N11 | C16 | C15 | N14 | 49.6° | 53.9° |
| N11 | C16 | C15 | H16 | 120.0° | 120.0° |
| N11 | C16 | C15 | H16A | 120.0° | 119.9° |
| N11 | C16 | C15 | H15 | 70.4° | 65.9° |
| N11 | C16 | C15 | H15A | 169.6° | 173.7° |
| N11 | C16 | H16 | H16A | 117.4° | 120.0° |
| C13 | C12 | H12 | H12A | 117.1° | 120.1° |
| C12 | C13 | N14 | H13 | 120.0° | 119.7° |
| C12 | C13 | N14 | H13A | 120.0° | 119.8° |
| C12 | C13 | H13 | H13A | 118.5° | 120.5° |
| C12 | C13 | N14 | C15 | 48.2° | 51.2° |
| C12 | C13 | N14 | C17 | 124.2° | 128.9° |
| H12 | C12 | C13 | N14 | 166.1° | 173.8° |
| H12 | C12 | C13 | H13 | 46.1° | 54.1° |
| H12 | C12 | C13 | H13A | 73.9° | 66.4° |
| H12A | C12 | C13 | N14 | 73.9° | 66.1° |
| H12A | C12 | C13 | H13 | 166.1° | 174.1° |
| H12A | C12 | C13 | H13A | 46.1° | 53.6° |
| N14 | C13 | H13 | H13A | 118.6° | 120.5° |
| C13 | N14 | C15 | C17 | 172.3° | 180.0° |
| C13 | N14 | C15 | C16 | 49.8° | 51.2° |
| C13 | N14 | C15 | H15 | 70.2° | 68.5° |
| C13 | N14 | C15 | H15A | 169.8° | 171.1° |
| C13 | N14 | C17 | O18 | 9.0° | 5.1° |
| C13 | N14 | C17 | C19 | 176.0° | 174.8° |
| H13 | C13 | N14 | C15 | 71.9° | 68.5° |
| H13 | C13 | N14 | C17 | 115.8° | 111.4° |
| H13A | C13 | N14 | C15 | 168.1° | 170.9° |
| H13A | C13 | N14 | C17 | 4.2° | 9.1° |
| N14 | C15 | C16 | H15 | 120.0° | 119.8° |
| N14 | C15 | C16 | H15A | 120.0° | 119.8° |
| N14 | C15 | H15 | H15A | 118.9° | 120.4° |
| N14 | C15 | C16 | H16 | 70.3° | 66.1° |
| N14 | C15 | C16 | H16A | 169.6° | 173.8° |
| C15 | N14 | C17 | O18 | 179.4° | 174.9° |
| C15 | N14 | C17 | C19 | 4.4° | 5.1° |
| C17 | N14 | C15 | C16 | 122.5° | 128.8° |
| C17 | N14 | C15 | H15 | 117.5° | 111.4° |
| C17 | N14 | C15 | H15A | 2.5° | 9.0° |
| N14 | C17 | O18 | C19 | 175.2° | 180.0° |
| N14 | C17 | C19 | C20 | 110.8° | 82.0° |
| N14 | C17 | C19 | C21 | 117.5° | 158.1° |
| N14 | C17 | C19 | H19 | 3.5° | 38.1° |
| C16 | C15 | H15 | H15A | 118.9° | 120.6° |
| C15 | C16 | H16 | H16A | 117.4° | 120.1° |
| H15 | C15 | C16 | H16 | 169.6° | 174.2° |
| H15 | C15 | C16 | H16A | 49.6° | 54.1° |
| H15A | C15 | C16 | H16 | 49.6° | 53.7° |
| H15A | C15 | C16 | H16A | 70.4° | 66.4° |
| O18 | C17 | C19 | C20 | 64.4° | 98.0° |
| O18 | C17 | C19 | C21 | 67.3° | 22.0° |
| O18 | C17 | C19 | H19 | 178.8° | 142.0° |
| C17 | C19 | C20 | C21 | 130.0° | 120.0° |
| C17 | C19 | C20 | H19 | 116.9° | 120.1° |
| C17 | C19 | C21 | H19 | 116.8° | 120.0° |
| C17 | C19 | C20 | C22 | 64.1° | 175.0° |
| C17 | C19 | C20 | H20 | 55.9° | 55.0° |
| C17 | C19 | C20 | H20A | 175.9° | 64.9° |
| C17 | C19 | C21 | H21 | 83.3° | 56.4° |
| C17 | C19 | C21 | H21A | 156.7° | 176.5° |
| C20 | C19 | C21 | H19 | 113.5° | 119.9° |
| C19 | C20 | C22 | H20 | 120.0° | 119.9° |
| C19 | C20 | C22 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 120.1° | 120.0° |
| C20 | C19 | C21 | H21 | 46.5° | 63.6° |
| C20 | C19 | C21 | H21A | 73.6° | 56.4° |
| C19 | C20 | C22 | C23 | 88.8° | 90.0° |
| C19 | C20 | C22 | C27 | 89.7° | 90.3° |
| C21 | C19 | C20 | C22 | 165.9° | 65.0° |
| C21 | C19 | C20 | H20 | 74.1° | 175.0° |
| C21 | C19 | C20 | H20A | 45.9° | 55.1° |
| C19 | C21 | H21 | H21A | 118.4° | 120.0° |
| H19 | C19 | C20 | C22 | 52.8° | 55.0° |
| H19 | C19 | C20 | H20 | 172.7° | 65.0° |
| H19 | C19 | C20 | H20A | 67.2° | 175.0° |
| H19 | C19 | C21 | H21 | 160.0° | 176.5° |
| H19 | C19 | C21 | H21A | 39.9° | 63.5° |
| C22 | C20 | H20 | H20A | 120.1° | 120.0° |
| C20 | C22 | C23 | C27 | 178.5° | 179.7° |
| C20 | C22 | C23 | C24 | 179.2° | 180.0° |
| C20 | C22 | C23 | H23 | 0.9° | 0.1° |
| C20 | C22 | C27 | C26 | 179.2° | 179.8° |
| C20 | C22 | C27 | H27 | 0.8° | 0.2° |
| H20 | C20 | C22 | C23 | 31.2° | 29.9° |
| H20 | C20 | C22 | C27 | 150.3° | 149.8° |
| H20A | C20 | C22 | C23 | 151.2° | 150.0° |
| H20A | C20 | C22 | C27 | 30.3° | 29.8° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 179.7° | 179.9° |
| C23 | C22 | C27 | C26 | 0.7° | 0.5° |
| C23 | C22 | C27 | H27 | 179.3° | 180.0° |
| C27 | C22 | C23 | C24 | 0.7° | 0.2° |
| C27 | C22 | C23 | H23 | 179.3° | 179.8° |
| C22 | C27 | C26 | C25 | 0.3° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.5° |
| C22 | C27 | C26 | H26 | 179.7° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| H23 | C23 | C24 | C25 | 179.7° | 179.9° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 179.7° | 180.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.2° |
