9XZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | S18 | sing | 1.76Å | 1.71Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | S18 | sing | 1.76Å | 1.72Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.45Å | |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.44Å | |
| C9 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N17 | sing | 1.39Å | 1.40Å | |
| C10 | N13 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N16 | sing | 1.46Å | 1.46Å | |
| N13 | N15 | doub | 1.29Å | 1.32Å | Aromatic |
| N14 | N16 | sing | 1.29Å | 1.33Å | Aromatic |
| N15 | N16 | sing | 1.29Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N17 | H172 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C6 | 113.7° | 114.9° |
| C1 | C4 | S18 | 110.8° | 109.9° |
| C4 | C1 | H1 | 123.1° | 122.5° |
| C1 | C4 | H4 | 124.6° | 125.0° |
| C1 | C6 | C5 | 111.1° | 114.5° |
| C1 | C6 | C7 | 124.0° | 122.7° |
| C6 | C1 | H1 | 123.2° | 122.6° |
| C7 | C2 | C8 | 120.8° | 118.3° |
| C2 | C7 | C3 | 116.5° | 119.2° |
| C2 | C7 | C6 | 118.9° | 120.4° |
| C7 | C2 | H2 | 119.6° | 120.8° |
| C2 | C8 | C9 | 118.4° | 119.0° |
| C2 | C8 | C10 | 116.3° | 120.5° |
| C8 | C2 | H2 | 119.6° | 120.9° |
| C7 | C3 | N12 | 124.6° | 121.0° |
| C3 | C7 | C6 | 124.6° | 120.4° |
| C7 | C3 | H3 | 117.7° | 119.5° |
| C3 | N12 | C9 | 117.9° | 121.9° |
| N12 | C3 | H3 | 117.7° | 119.5° |
| C4 | S18 | C5 | 92.7° | 91.2° |
| S18 | C4 | H4 | 124.6° | 125.1° |
| C6 | C5 | S18 | 111.7° | 109.5° |
| C5 | C6 | C7 | 125.0° | 122.7° |
| C6 | C5 | H5 | 124.2° | 125.2° |
| S18 | C5 | H5 | 124.2° | 125.3° |
| C9 | C8 | C10 | 125.3° | 120.5° |
| C8 | C9 | N12 | 121.8° | 120.7° |
| C8 | C9 | N17 | 120.8° | 119.7° |
| C8 | C10 | N13 | 125.2° | 126.6° |
| C8 | C10 | N14 | 121.2° | 126.7° |
| N12 | C9 | N17 | 117.4° | 119.7° |
| C9 | N17 | H171 | 109.5° | 120.0° |
| C9 | N17 | H172 | 109.5° | 120.0° |
| N13 | C10 | N14 | 113.5° | 106.7° |
| C10 | N13 | N15 | 106.4° | 107.2° |
| C10 | N14 | N16 | 99.2° | 107.8° |
| C11 | N16 | N14 | 120.6° | 125.3° |
| C11 | N16 | N15 | 122.7° | 125.4° |
| N16 | C11 | H111 | 109.5° | 109.4° |
| N16 | C11 | H112 | 109.4° | 109.4° |
| N16 | C11 | H113 | 109.5° | 109.5° |
| N13 | N15 | N16 | 104.3° | 109.0° |
| N14 | N16 | N15 | 116.7° | 109.3° |
| H171 | N17 | H172 | 109.5° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C4 | S18 | H4 | 180.0° | 180.0° |
| C4 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C4 | S18 | C5 | 0.2° | 0.0° |
| C4 | C1 | C6 | C7 | 179.3° | 179.9° |
| C1 | C6 | C7 | C2 | 30.7° | 180.0° |
| C1 | C6 | C7 | C3 | 146.5° | 0.0° |
| C6 | C1 | C4 | S18 | 0.1° | 0.0° |
| C1 | C6 | C5 | C7 | 179.1° | 179.9° |
| C1 | C6 | C5 | S18 | 0.3° | 0.0° |
| C6 | C1 | C4 | H4 | 179.9° | 179.9° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C7 | C2 | C8 | H2 | 180.0° | 179.7° |
| C2 | C7 | C3 | C6 | 177.3° | 180.0° |
| C2 | C7 | C3 | N12 | 0.3° | 0.0° |
| C2 | C7 | C6 | C5 | 150.3° | 0.1° |
| C7 | C2 | C8 | C9 | 0.6° | 0.0° |
| C7 | C2 | C8 | C10 | 178.4° | 180.0° |
| C2 | C7 | C3 | H3 | 179.7° | 180.0° |
| C8 | C2 | C7 | C3 | 0.9° | 0.0° |
| C8 | C2 | C7 | C6 | 178.3° | 180.0° |
| C2 | C8 | C9 | C10 | 178.9° | 180.0° |
| C2 | C8 | C9 | N12 | 0.3° | 0.1° |
| C2 | C8 | C9 | N17 | 179.9° | 180.0° |
| C2 | C8 | C10 | N13 | 163.5° | 0.0° |
| C2 | C8 | C10 | N14 | 19.3° | 179.7° |
| C7 | C3 | N12 | H3 | 180.0° | 180.0° |
| C3 | C7 | C6 | C5 | 32.5° | 179.9° |
| C7 | C3 | N12 | C9 | 0.6° | 0.0° |
| C3 | C7 | C2 | H2 | 179.1° | 179.7° |
| N12 | C3 | C7 | C6 | 177.6° | 180.0° |
| C3 | N12 | C9 | C8 | 0.9° | 0.1° |
| C3 | N12 | C9 | N17 | 179.3° | 180.0° |
| C4 | S18 | C5 | C6 | 0.3° | 0.0° |
| S18 | C4 | C1 | H1 | 179.9° | 179.7° |
| C4 | S18 | C5 | H5 | 179.7° | 180.0° |
| C6 | C5 | S18 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| S18 | C5 | C6 | C7 | 179.4° | 180.0° |
| C5 | S18 | C4 | H4 | 179.8° | 180.0° |
| C7 | C6 | C1 | H1 | 0.7° | 0.2° |
| C6 | C7 | C2 | H2 | 1.7° | 0.3° |
| C6 | C7 | C3 | H3 | 2.4° | 0.0° |
| C7 | C6 | C5 | H5 | 0.6° | 0.1° |
| C8 | C9 | N12 | N17 | 179.8° | 179.9° |
| C9 | C8 | C10 | N13 | 17.5° | 180.0° |
| C9 | C8 | C10 | N14 | 159.7° | 0.3° |
| C9 | C8 | C2 | H2 | 179.4° | 179.7° |
| C8 | C9 | N17 | H171 | 179.8° | 0.0° |
| C8 | C9 | N17 | H172 | 59.7° | 179.9° |
| C10 | C8 | C9 | N12 | 179.2° | 180.0° |
| C10 | C8 | C9 | N17 | 1.0° | 0.0° |
| C8 | C10 | N13 | N14 | 177.4° | 179.8° |
| C8 | C10 | N13 | N15 | 177.7° | 180.0° |
| C8 | C10 | N14 | N16 | 178.0° | 180.0° |
| C10 | C8 | C2 | H2 | 1.6° | 0.3° |
| C9 | N12 | C3 | H3 | 179.4° | 179.9° |
| N12 | C9 | N17 | H171 | 0.0° | 180.0° |
| N12 | C9 | N17 | H172 | 120.0° | 0.0° |
| C9 | N17 | H171 | H172 | 120.0° | 179.9° |
| N13 | C10 | N14 | N16 | 0.5° | 0.2° |
| C10 | N13 | N15 | N16 | 0.0° | 0.2° |
| C10 | N14 | N16 | C11 | 179.4° | 179.9° |
| N14 | C10 | N13 | N15 | 0.3° | 0.2° |
| C10 | N14 | N16 | N15 | 0.5° | 0.1° |
| C11 | N16 | N15 | N13 | 179.2° | 179.8° |
| C11 | N16 | N14 | N15 | 178.9° | 179.8° |
| N16 | C11 | H111 | H112 | 120.0° | 119.9° |
| N16 | C11 | H111 | H113 | 120.0° | 120.0° |
| N16 | C11 | H112 | H113 | 120.0° | 120.0° |
| N13 | N15 | N16 | N14 | 0.4° | 0.0° |
| N14 | N16 | C11 | H111 | 0.0° | 90.0° |
| N14 | N16 | C11 | H112 | 120.0° | 150.0° |
| N14 | N16 | C11 | H113 | 120.0° | 30.0° |
| N15 | N16 | C11 | H111 | 178.8° | 90.2° |
| N15 | N16 | C11 | H112 | 58.8° | 29.7° |
| N15 | N16 | C11 | H113 | 61.2° | 149.8° |
| H1 | C1 | C4 | H4 | 0.1° | 0.3° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
