9XP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N2 | sing | 1.46Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C9 | sing | 1.31Å | 1.34Å | Aromatic |
| C3 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.36Å | |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.41Å | |
| C10 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | N5 | sing | 1.38Å | 1.34Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C4 | C7 | 109.5° | 109.4° |
| C6 | C4 | N2 | 109.0° | 109.5° |
| C6 | C4 | C5 | 108.9° | 109.5° |
| C4 | C6 | H4 | 109.5° | 109.4° |
| C4 | C6 | H5 | 109.4° | 109.5° |
| C4 | C6 | H6 | 109.4° | 109.5° |
| C7 | C4 | N2 | 110.3° | 109.4° |
| C7 | C4 | C5 | 108.8° | 109.4° |
| C4 | C7 | H7 | 109.5° | 109.5° |
| C4 | C7 | H8 | 109.5° | 109.4° |
| C4 | C7 | H9 | 109.5° | 109.5° |
| N2 | C4 | C5 | 110.3° | 109.5° |
| C4 | N2 | N1 | 118.3° | 125.3° |
| C4 | N2 | C8 | 130.1° | 125.3° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.4° |
| N1 | N2 | C8 | 111.5° | 109.4° |
| N2 | N1 | C3 | 106.2° | 109.9° |
| N2 | C8 | N3 | 126.5° | 134.6° |
| N2 | C8 | C11 | 107.3° | 106.8° |
| N1 | C3 | C11 | 111.6° | 107.5° |
| N1 | C3 | N | 123.9° | 126.3° |
| N3 | C8 | C11 | 126.2° | 118.7° |
| C8 | N3 | C9 | 111.8° | 120.7° |
| C8 | C11 | C3 | 103.3° | 106.4° |
| C8 | C11 | C10 | 115.6° | 118.5° |
| N3 | C9 | N4 | 128.9° | 122.7° |
| N3 | C9 | H10 | 115.5° | 118.6° |
| C11 | C3 | N | 124.2° | 126.2° |
| C3 | C11 | C10 | 141.1° | 135.1° |
| C3 | N | C2 | 130.8° | 120.0° |
| C3 | N | H15 | 114.6° | 120.0° |
| C11 | C10 | N4 | 118.8° | 118.3° |
| C11 | C10 | N5 | 123.1° | 120.8° |
| C9 | N4 | C10 | 118.6° | 121.1° |
| N4 | C9 | H10 | 115.5° | 118.6° |
| N | C2 | C1 | 117.4° | 120.1° |
| N | C2 | C12 | 122.7° | 120.1° |
| C2 | N | H15 | 114.6° | 120.0° |
| N4 | C10 | N5 | 118.1° | 120.9° |
| C10 | N5 | H16 | 109.5° | 120.0° |
| C10 | N5 | H17 | 109.4° | 120.0° |
| C2 | C1 | C | 118.9° | 119.9° |
| C1 | C2 | C12 | 119.9° | 119.8° |
| C2 | C1 | H14 | 120.6° | 120.0° |
| C1 | C | CL | 118.8° | 120.0° |
| C1 | C | C14 | 121.9° | 120.1° |
| C | C1 | H14 | 120.6° | 120.1° |
| C2 | C12 | C13 | 119.9° | 120.0° |
| C2 | C12 | H11 | 120.0° | 120.0° |
| CL | C | C14 | 119.1° | 119.9° |
| C | C14 | C13 | 118.7° | 120.1° |
| C | C14 | H13 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C13 | C12 | H11 | 120.1° | 120.0° |
| C12 | C13 | H12 | 119.7° | 119.9° |
| C14 | C13 | H12 | 119.7° | 120.0° |
| C13 | C14 | H13 | 120.6° | 119.9° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H16 | N5 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | C7 | N2 | 119.9° | 120.0° |
| C6 | C4 | C7 | C5 | 118.9° | 120.0° |
| C6 | C4 | N2 | C5 | 119.5° | 120.1° |
| C6 | C4 | N2 | N1 | 114.3° | 120.0° |
| C6 | C4 | N2 | C8 | 61.3° | 59.9° |
| C6 | C4 | C5 | H1 | 180.0° | 180.0° |
| C6 | C4 | C5 | H2 | 60.0° | 59.9° |
| C6 | C4 | C5 | H3 | 60.0° | 60.1° |
| C4 | C6 | H4 | H5 | 120.0° | 120.0° |
| C4 | C6 | H4 | H6 | 120.0° | 120.0° |
| C4 | C6 | H5 | H6 | 120.0° | 120.0° |
| C6 | C4 | C7 | H7 | 180.0° | 60.0° |
| C6 | C4 | C7 | H8 | 60.0° | 60.0° |
| C6 | C4 | C7 | H9 | 60.0° | 180.0° |
| C7 | C4 | N2 | C5 | 120.3° | 120.0° |
| C7 | C4 | N2 | N1 | 5.9° | 120.0° |
| C7 | C4 | N2 | C8 | 178.5° | 60.0° |
| C7 | C4 | C5 | H1 | 60.8° | 60.0° |
| C7 | C4 | C5 | H2 | 179.2° | 60.0° |
| C7 | C4 | C5 | H3 | 59.3° | 180.0° |
| C7 | C4 | C6 | H4 | 180.0° | 180.0° |
| C7 | C4 | C6 | H5 | 60.0° | 60.0° |
| C7 | C4 | C6 | H6 | 60.0° | 60.0° |
| C4 | C7 | H7 | H8 | 120.0° | 120.0° |
| C4 | C7 | H7 | H9 | 120.0° | 120.0° |
| C4 | C7 | H8 | H9 | 120.0° | 120.0° |
| C4 | N2 | N1 | C8 | 176.4° | 179.9° |
| C4 | N2 | N1 | C3 | 176.1° | 180.0° |
| C4 | N2 | C8 | N3 | 3.7° | 0.0° |
| C4 | N2 | C8 | C11 | 175.0° | 179.9° |
| N2 | C4 | C5 | H1 | 60.4° | 59.9° |
| N2 | C4 | C5 | H2 | 59.6° | 180.0° |
| N2 | C4 | C5 | H3 | 179.6° | 60.0° |
| N2 | C4 | C6 | H4 | 59.3° | 60.0° |
| N2 | C4 | C6 | H5 | 60.7° | 180.0° |
| N2 | C4 | C6 | H6 | 179.3° | 60.0° |
| N2 | C4 | C7 | H7 | 60.1° | 60.0° |
| N2 | C4 | C7 | H8 | 180.0° | 180.0° |
| N2 | C4 | C7 | H9 | 60.0° | 60.0° |
| C5 | C4 | N2 | N1 | 126.2° | 0.1° |
| C5 | C4 | N2 | C8 | 58.2° | 180.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.1° |
| C4 | C5 | H1 | H3 | 120.0° | 119.9° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C4 | C6 | H4 | 61.1° | 60.1° |
| C5 | C4 | C6 | H5 | 178.9° | 59.9° |
| C5 | C4 | C6 | H6 | 58.9° | 179.9° |
| C5 | C4 | C7 | H7 | 61.1° | 180.0° |
| C5 | C4 | C7 | H8 | 58.9° | 60.0° |
| C5 | C4 | C7 | H9 | 178.9° | 60.0° |
| N1 | N2 | C8 | N3 | 179.5° | 180.0° |
| N1 | N2 | C8 | C11 | 0.8° | 0.0° |
| N2 | N1 | C3 | C11 | 0.4° | 0.0° |
| N2 | N1 | C3 | N | 173.6° | 180.0° |
| C8 | N2 | N1 | C3 | 0.2° | 0.0° |
| N2 | C8 | N3 | C11 | 178.5° | 180.0° |
| N2 | C8 | N3 | C9 | 178.1° | 180.0° |
| N2 | C8 | C11 | C3 | 1.0° | 0.0° |
| N2 | C8 | C11 | C10 | 177.2° | 180.0° |
| N1 | C3 | C11 | C8 | 0.9° | 0.0° |
| N1 | C3 | C11 | N | 174.0° | 180.0° |
| N1 | C3 | C11 | C10 | 176.6° | 180.0° |
| N1 | C3 | N | C2 | 108.9° | 5.6° |
| N1 | C3 | N | H15 | 71.1° | 174.3° |
| N3 | C8 | C11 | C3 | 179.7° | 180.0° |
| N3 | C8 | C11 | C10 | 1.5° | 0.0° |
| C8 | N3 | C9 | N4 | 1.3° | 0.0° |
| C8 | N3 | C9 | H10 | 178.7° | 179.9° |
| C11 | C8 | N3 | C9 | 0.4° | 0.0° |
| C8 | C11 | C3 | C10 | 177.4° | 180.0° |
| C8 | C11 | C3 | N | 173.1° | 180.0° |
| C8 | C11 | C10 | N4 | 1.1° | 0.0° |
| C8 | C11 | C10 | N5 | 177.1° | 180.0° |
| N3 | C9 | N4 | H10 | 180.0° | 179.9° |
| N3 | C9 | N4 | C10 | 1.6° | 0.0° |
| C11 | C3 | N | C2 | 64.3° | 174.4° |
| C3 | C11 | C10 | N4 | 178.3° | 180.0° |
| C3 | C11 | C10 | N5 | 0.1° | 0.0° |
| C11 | C3 | N | H15 | 115.7° | 5.7° |
| N | C3 | C11 | C10 | 9.5° | 0.0° |
| C3 | N | C2 | H15 | 180.0° | 179.9° |
| C3 | N | C2 | C1 | 170.6° | 25.9° |
| C3 | N | C2 | C12 | 8.4° | 154.7° |
| C11 | C10 | N4 | C9 | 0.3° | 0.0° |
| C11 | C10 | N4 | N5 | 178.3° | 180.0° |
| C11 | C10 | N5 | H16 | 178.2° | 179.9° |
| C11 | C10 | N5 | H17 | 61.8° | 0.0° |
| C9 | N4 | C10 | N5 | 178.6° | 180.0° |
| N | C2 | C1 | C12 | 179.0° | 179.5° |
| N | C2 | C1 | C | 179.7° | 180.0° |
| N | C2 | C12 | C13 | 179.3° | 180.0° |
| N | C2 | C12 | H11 | 0.7° | 0.3° |
| N | C2 | C1 | H14 | 0.3° | 0.6° |
| C10 | N4 | C9 | H10 | 178.4° | 179.9° |
| N4 | C10 | N5 | H16 | 0.0° | 0.1° |
| N4 | C10 | N5 | H17 | 120.0° | 180.0° |
| C10 | N5 | H16 | H17 | 120.0° | 179.9° |
| C2 | C1 | C | H14 | 180.0° | 179.4° |
| C2 | C1 | C | CL | 175.0° | 179.7° |
| C2 | C1 | C | C14 | 1.8° | 0.3° |
| C1 | C2 | C12 | C13 | 1.8° | 0.5° |
| C1 | C2 | C12 | H11 | 178.2° | 179.7° |
| C1 | C2 | N | H15 | 9.4° | 154.2° |
| C | C1 | C2 | C12 | 0.7° | 0.6° |
| C1 | C | CL | C14 | 176.9° | 180.0° |
| C1 | C | C14 | C13 | 3.2° | 0.0° |
| C1 | C | C14 | H13 | 176.8° | 180.0° |
| C2 | C12 | C13 | H11 | 180.0° | 179.7° |
| C2 | C12 | C13 | C14 | 0.3° | 0.2° |
| C2 | C12 | C13 | H12 | 179.7° | 179.7° |
| C12 | C2 | C1 | H14 | 179.3° | 180.0° |
| C12 | C2 | N | H15 | 171.6° | 25.2° |
| CL | C | C14 | C13 | 173.6° | 180.0° |
| CL | C | C14 | H13 | 6.4° | 0.0° |
| CL | C | C1 | H14 | 5.0° | 0.3° |
| C | C14 | C13 | C12 | 2.1° | 0.0° |
| C | C14 | C13 | H13 | 180.0° | 180.0° |
| C | C14 | C13 | H12 | 177.9° | 180.0° |
| C14 | C | C1 | H14 | 178.2° | 179.7° |
| C12 | C13 | C14 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 177.9° | 180.0° |
| C14 | C13 | C12 | H11 | 179.7° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H11 | C12 | C13 | H12 | 0.3° | 0.0° |
| H12 | C13 | C14 | H13 | 2.1° | 0.0° |
