X9H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.49Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.47Å | Aromatic |
| C21 | C16 | doub | 1.42Å | 1.44Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.45Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.46Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.35Å | Aromatic |
| C23 | C14 | sing | 1.41Å | 1.48Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.55Å | |
| C01 | C02 | sing | 1.51Å | 1.61Å | |
| N26 | C25 | sing | 1.38Å | 1.44Å | |
| C13 | C12 | doub | 1.37Å | 1.43Å | Aromatic |
| C13 | C24 | sing | 1.46Å | 1.50Å | Aromatic |
| C02 | C12 | sing | 1.47Å | 1.58Å | |
| C02 | C03 | doub | 1.34Å | 1.39Å | |
| C12 | N11 | sing | 1.39Å | 1.46Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.49Å | Aromatic |
| C25 | N27 | sing | 1.34Å | 1.40Å | Aromatic |
| C24 | C30 | sing | 1.42Å | 1.44Å | Aromatic |
| C03 | C04 | sing | 1.50Å | 1.56Å | |
| N11 | C30 | sing | 1.35Å | 1.45Å | Aromatic |
| N11 | C10 | sing | 1.47Å | 1.56Å | |
| N27 | C28 | doub | 1.32Å | 1.40Å | Aromatic |
| C30 | N29 | doub | 1.34Å | 1.41Å | Aromatic |
| C04 | N05 | sing | 1.46Å | 1.51Å | |
| C04 | C10 | sing | 1.53Å | 1.63Å | |
| N05 | C06 | sing | 1.35Å | 1.44Å | |
| C28 | N29 | sing | 1.32Å | 1.37Å | Aromatic |
| C06 | O09 | doub | 1.22Å | 1.23Å | |
| C06 | C07 | sing | 1.47Å | 1.53Å | |
| C08 | C07 | doub | 1.33Å | 1.35Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| N05 | H20 | sing | 0.97Å | 1.00Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å | |
| N26 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.9° | 121.1° |
| C19 | C20 | C21 | 121.7° | 119.8° |
| C20 | C19 | H16 | 120.0° | 119.4° |
| C19 | C20 | H17 | 119.1° | 120.2° |
| C19 | C18 | C17 | 119.9° | 120.8° |
| C19 | C18 | H15 | 120.1° | 119.6° |
| C18 | C19 | H16 | 120.1° | 119.5° |
| C20 | C21 | C16 | 117.5° | 119.0° |
| C20 | C21 | N22 | 123.3° | 120.8° |
| C21 | C20 | H17 | 119.2° | 120.0° |
| C18 | C17 | C16 | 121.5° | 119.7° |
| C18 | C17 | H14 | 119.3° | 120.2° |
| C17 | C18 | H15 | 120.1° | 119.6° |
| C17 | C16 | C21 | 119.6° | 119.6° |
| C17 | C16 | C15 | 123.2° | 121.3° |
| C16 | C17 | H14 | 119.2° | 120.2° |
| C16 | C21 | N22 | 119.2° | 120.1° |
| C21 | C16 | C15 | 117.2° | 119.1° |
| C21 | N22 | C23 | 121.2° | 121.7° |
| C16 | C15 | C14 | 124.5° | 118.0° |
| C16 | C15 | H13 | 117.8° | 121.0° |
| N22 | C23 | C14 | 123.2° | 121.5° |
| N22 | C23 | H18 | 118.4° | 119.2° |
| C23 | C14 | C15 | 114.7° | 119.4° |
| C23 | C14 | C13 | 123.0° | 120.3° |
| C14 | C23 | H18 | 118.4° | 119.2° |
| C15 | C14 | C13 | 122.3° | 120.3° |
| C14 | C15 | H13 | 117.8° | 121.0° |
| C14 | C13 | C12 | 128.4° | 127.0° |
| C14 | C13 | C24 | 123.1° | 127.1° |
| C01 | C02 | C12 | 114.8° | 121.6° |
| C01 | C02 | C03 | 122.0° | 121.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| N26 | C25 | C24 | 121.7° | 122.3° |
| N26 | C25 | N27 | 119.7° | 122.4° |
| C25 | N26 | H21 | 109.5° | 120.0° |
| C25 | N26 | H22 | 109.5° | 120.0° |
| C12 | C13 | C24 | 108.5° | 105.9° |
| C13 | C12 | C02 | 137.2° | 129.4° |
| C13 | C12 | N11 | 107.7° | 109.4° |
| C13 | C24 | C25 | 135.7° | 132.8° |
| C13 | C24 | C30 | 106.6° | 106.8° |
| C12 | C02 | C03 | 120.7° | 117.0° |
| C02 | C12 | N11 | 115.1° | 121.1° |
| C02 | C03 | C04 | 121.9° | 122.0° |
| C02 | C03 | H5 | 119.0° | 119.0° |
| C12 | N11 | C30 | 108.3° | 109.9° |
| C12 | N11 | C10 | 123.0° | 120.9° |
| C24 | C25 | N27 | 118.5° | 115.4° |
| C25 | C24 | C30 | 117.6° | 120.4° |
| C25 | N27 | C28 | 119.0° | 122.4° |
| C24 | C30 | N11 | 108.8° | 107.9° |
| C24 | C30 | N29 | 121.9° | 119.4° |
| C03 | C04 | N05 | 113.3° | 108.8° |
| C03 | C04 | C10 | 107.9° | 112.6° |
| C04 | C03 | H5 | 119.1° | 119.0° |
| C03 | C04 | H7 | 108.2° | 108.8° |
| C30 | N11 | C10 | 128.6° | 129.2° |
| N11 | C30 | N29 | 129.2° | 132.7° |
| N11 | C10 | C04 | 118.3° | 109.3° |
| N11 | C10 | H11 | 107.2° | 109.5° |
| N11 | C10 | H12 | 107.2° | 109.6° |
| N27 | C28 | N29 | 125.9° | 124.6° |
| N27 | C28 | H19 | 117.0° | 117.7° |
| C30 | N29 | C28 | 117.0° | 117.8° |
| N05 | C04 | C10 | 110.9° | 108.9° |
| C04 | N05 | C06 | 121.1° | 120.0° |
| N05 | C04 | H7 | 108.9° | 108.9° |
| C04 | N05 | H20 | 119.5° | 120.0° |
| C10 | C04 | H7 | 107.4° | 108.8° |
| C04 | C10 | H11 | 107.2° | 109.5° |
| C04 | C10 | H12 | 107.2° | 109.5° |
| N05 | C06 | O09 | 120.2° | 120.0° |
| N05 | C06 | C07 | 125.2° | 120.0° |
| C06 | N05 | H20 | 119.5° | 120.0° |
| N29 | C28 | H19 | 117.0° | 117.7° |
| O09 | C06 | C07 | 114.6° | 120.0° |
| C06 | C07 | C08 | 123.2° | 120.0° |
| C06 | C07 | H8 | 118.4° | 120.0° |
| C08 | C07 | H8 | 118.4° | 120.0° |
| C07 | C08 | H9 | 120.0° | 120.0° |
| C07 | C08 | H10 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H9 | C08 | H10 | 120.0° | 120.1° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H21 | N26 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C19 | C20 | C21 | N22 | 179.9° | 180.0° |
| C20 | C19 | C18 | H15 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C17 | H14 | 179.6° | 180.0° |
| C18 | C19 | C20 | H17 | 179.9° | 180.0° |
| C20 | C21 | C16 | C17 | 0.0° | 0.0° |
| C20 | C21 | C16 | N22 | 180.0° | 179.9° |
| C20 | C21 | C16 | C15 | 179.8° | 180.0° |
| C20 | C21 | N22 | C23 | 179.6° | 179.7° |
| C21 | C20 | C19 | H16 | 179.9° | 180.0° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.0° |
| C18 | C17 | C16 | C15 | 179.5° | 180.0° |
| C17 | C18 | C19 | H16 | 179.7° | 180.0° |
| C17 | C16 | C21 | C15 | 179.8° | 180.0° |
| C17 | C16 | C21 | N22 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.8° | 180.0° |
| C17 | C16 | C15 | H13 | 0.2° | 0.0° |
| C16 | C17 | C18 | H15 | 179.6° | 180.0° |
| C16 | C21 | N22 | C23 | 0.5° | 0.3° |
| C21 | C16 | C15 | C14 | 0.0° | 0.0° |
| C21 | C16 | C15 | H13 | 180.0° | 179.9° |
| C21 | C16 | C17 | H14 | 179.8° | 180.0° |
| C16 | C21 | C20 | H17 | 179.9° | 180.0° |
| N22 | C21 | C16 | C15 | 0.3° | 0.0° |
| C21 | N22 | C23 | C14 | 0.4° | 0.6° |
| N22 | C21 | C20 | H17 | 0.1° | 0.1° |
| C21 | N22 | C23 | H18 | 179.5° | 179.7° |
| C16 | C15 | C14 | C23 | 0.0° | 0.3° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H14 | 0.5° | 0.0° |
| N22 | C23 | C14 | H18 | 180.0° | 179.7° |
| N22 | C23 | C14 | C15 | 0.2° | 0.6° |
| N22 | C23 | C14 | C13 | 179.6° | 179.7° |
| C23 | C14 | C15 | C13 | 179.8° | 179.6° |
| C23 | C14 | C13 | C12 | 63.9° | 65.3° |
| C23 | C14 | C13 | C24 | 116.8° | 114.7° |
| C23 | C14 | C15 | H13 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 115.8° | 115.1° |
| C15 | C14 | C13 | C24 | 63.4° | 65.0° |
| C15 | C14 | C23 | H18 | 179.8° | 179.7° |
| C14 | C13 | C12 | C24 | 179.3° | 180.0° |
| C14 | C13 | C12 | C02 | 0.2° | 0.8° |
| C14 | C13 | C12 | N11 | 179.8° | 179.5° |
| C14 | C13 | C24 | C25 | 0.6° | 0.2° |
| C14 | C13 | C24 | C30 | 179.7° | 179.9° |
| C13 | C14 | C15 | H13 | 0.2° | 0.1° |
| C13 | C14 | C23 | H18 | 0.4° | 0.1° |
| C01 | C02 | C12 | C13 | 3.3° | 15.2° |
| C01 | C02 | C12 | C03 | 162.5° | 179.7° |
| C01 | C02 | C12 | N11 | 176.6° | 165.2° |
| C01 | C02 | C03 | C04 | 160.1° | 177.5° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 19.9° | 2.4° |
| N26 | C25 | C24 | C13 | 0.0° | 0.3° |
| N26 | C25 | C24 | N27 | 179.9° | 180.0° |
| N26 | C25 | C24 | C30 | 179.7° | 179.8° |
| N26 | C25 | N27 | C28 | 179.7° | 180.0° |
| C25 | N26 | H21 | H22 | 120.0° | 179.9° |
| C13 | C12 | C02 | N11 | 179.9° | 179.6° |
| C13 | C12 | C02 | C03 | 165.8° | 165.1° |
| C12 | C13 | C24 | C25 | 179.9° | 179.8° |
| C12 | C13 | C24 | C30 | 0.3° | 0.1° |
| C13 | C12 | N11 | C30 | 0.4° | 0.7° |
| C13 | C12 | N11 | C10 | 179.9° | 177.8° |
| C24 | C13 | C12 | C02 | 179.5° | 179.2° |
| C24 | C13 | C12 | N11 | 0.5° | 0.5° |
| C13 | C24 | C25 | C30 | 179.7° | 179.9° |
| C13 | C24 | C25 | N27 | 179.9° | 179.8° |
| C13 | C24 | C30 | N11 | 0.0° | 0.3° |
| C13 | C24 | C30 | N29 | 179.9° | 179.7° |
| C12 | C02 | C03 | C04 | 38.7° | 2.8° |
| C02 | C12 | N11 | C30 | 179.5° | 179.0° |
| C02 | C12 | N11 | C10 | 0.0° | 2.5° |
| C12 | C02 | C01 | H1 | 180.0° | 89.9° |
| C12 | C02 | C01 | H2 | 60.0° | 150.0° |
| C12 | C02 | C01 | H3 | 60.0° | 30.0° |
| C12 | C02 | C03 | H5 | 141.3° | 177.3° |
| C03 | C02 | C12 | N11 | 14.1° | 14.5° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 80.2° | 86.5° |
| C02 | C03 | C04 | C10 | 42.9° | 34.3° |
| C03 | C02 | C01 | H1 | 17.8° | 89.8° |
| C03 | C02 | C01 | H2 | 137.8° | 30.3° |
| C03 | C02 | C01 | H3 | 102.2° | 150.3° |
| C02 | C03 | C04 | H7 | 158.9° | 154.9° |
| C12 | N11 | C30 | C24 | 0.2° | 0.6° |
| C12 | N11 | C30 | C10 | 179.4° | 178.3° |
| C12 | N11 | C30 | N29 | 179.9° | 179.4° |
| C12 | N11 | C10 | C04 | 8.5° | 32.9° |
| C12 | N11 | C10 | H11 | 112.7° | 152.8° |
| C12 | N11 | C10 | H12 | 129.8° | 87.1° |
| C25 | C24 | C30 | N11 | 179.9° | 179.8° |
| C24 | C25 | N27 | C28 | 0.1° | 0.0° |
| C25 | C24 | C30 | N29 | 0.1° | 0.2° |
| C24 | C25 | N26 | H21 | 179.8° | 0.1° |
| C24 | C25 | N26 | H22 | 60.1° | 180.0° |
| N27 | C25 | C24 | C30 | 0.1° | 0.1° |
| C25 | N27 | C28 | N29 | 0.0° | 0.1° |
| C25 | N27 | C28 | H19 | 180.0° | 180.0° |
| N27 | C25 | N26 | H21 | 0.0° | 180.0° |
| N27 | C25 | N26 | H22 | 120.0° | 0.0° |
| C24 | C30 | N11 | N29 | 179.9° | 180.0° |
| C24 | C30 | N11 | C10 | 179.7° | 177.8° |
| C24 | C30 | N29 | C28 | 0.0° | 0.1° |
| C03 | C04 | C10 | N11 | 26.6° | 46.7° |
| C03 | C04 | N05 | C10 | 121.5° | 123.1° |
| C03 | C04 | N05 | H7 | 120.5° | 118.5° |
| C03 | C04 | C10 | H7 | 116.5° | 120.7° |
| C03 | C04 | N05 | C06 | 102.3° | 85.0° |
| C03 | C04 | C10 | H11 | 94.6° | 166.6° |
| C03 | C04 | C10 | H12 | 147.9° | 73.4° |
| C03 | C04 | N05 | H20 | 77.7° | 95.0° |
| C30 | N11 | C10 | C04 | 172.1° | 149.0° |
| N11 | C30 | N29 | C28 | 179.9° | 179.9° |
| C30 | N11 | C10 | H11 | 66.6° | 29.0° |
| C30 | N11 | C10 | H12 | 50.9° | 91.1° |
| C10 | N11 | C30 | N29 | 0.5° | 2.2° |
| N11 | C10 | C04 | N05 | 98.0° | 74.2° |
| N11 | C10 | C04 | H11 | 121.3° | 119.9° |
| N11 | C10 | C04 | H12 | 121.3° | 120.0° |
| N11 | C10 | C04 | H7 | 143.1° | 167.4° |
| N11 | C10 | H11 | H12 | 116.0° | 120.1° |
| N27 | C28 | N29 | C30 | 0.0° | 0.0° |
| N27 | C28 | N29 | H19 | 180.0° | 180.0° |
| C30 | N29 | C28 | H19 | 179.9° | 180.0° |
| N05 | C04 | C10 | H7 | 118.9° | 118.5° |
| C04 | N05 | C06 | H20 | 180.0° | 179.9° |
| C04 | N05 | C06 | O09 | 0.5° | 0.1° |
| C04 | N05 | C06 | C07 | 179.7° | 180.0° |
| N05 | C04 | C03 | H5 | 99.8° | 93.4° |
| N05 | C04 | C10 | H11 | 140.7° | 45.8° |
| N05 | C04 | C10 | H12 | 23.3° | 165.8° |
| C10 | C04 | N05 | C06 | 136.2° | 151.9° |
| C10 | C04 | C03 | H5 | 137.1° | 145.8° |
| C04 | C10 | H11 | H12 | 116.0° | 120.1° |
| C10 | C04 | N05 | H20 | 43.8° | 28.1° |
| N05 | C06 | O09 | C07 | 179.9° | 179.9° |
| N05 | C06 | C07 | C08 | 5.8° | 180.0° |
| C06 | N05 | C04 | H7 | 18.2° | 33.5° |
| N05 | C06 | C07 | H8 | 174.2° | 0.0° |
| O09 | C06 | C07 | C08 | 174.0° | 0.0° |
| O09 | C06 | C07 | H8 | 5.9° | 179.9° |
| O09 | C06 | N05 | H20 | 179.5° | 180.0° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C06 | C07 | C08 | H9 | 180.0° | 179.9° |
| C06 | C07 | C08 | H10 | 0.0° | 0.0° |
| C07 | C06 | N05 | H20 | 0.3° | 0.0° |
| C07 | C08 | H9 | H10 | 180.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C03 | C04 | H7 | 21.1° | 25.1° |
| H7 | C04 | C10 | H11 | 21.8° | 72.7° |
| H7 | C04 | C10 | H12 | 95.6° | 47.3° |
| H7 | C04 | N05 | H20 | 161.8° | 146.5° |
| H8 | C07 | C08 | H9 | 0.0° | 0.1° |
| H8 | C07 | C08 | H10 | 180.0° | 180.0° |
| H14 | C17 | C18 | H15 | 0.4° | 0.0° |
| H15 | C18 | C19 | H16 | 0.3° | 0.0° |
| H16 | C19 | C20 | H17 | 0.1° | 0.0° |
