T1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N16 | sing | 1.47Å | 1.44Å | |
| N15 | N16 | sing | 1.29Å | 1.34Å | Aromatic |
| N15 | N14 | doub | 1.28Å | 1.35Å | Aromatic |
| N16 | C12 | sing | 1.37Å | 1.31Å | Aromatic |
| N14 | C13 | sing | 1.33Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | C08 | sing | 1.47Å | 1.50Å | |
| N07 | C08 | sing | 1.37Å | 1.33Å | Aromatic |
| N07 | C06 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | N09 | doub | 1.31Å | 1.34Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C10 | sing | 1.41Å | 1.35Å | Aromatic |
| N09 | C10 | sing | 1.36Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| N07 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N16 | N15 | 121.5° | 126.0° |
| C17 | N16 | C12 | 130.0° | 126.0° |
| N16 | C17 | H10 | 109.5° | 109.5° |
| N16 | C17 | H11 | 109.5° | 109.5° |
| N16 | C17 | H12 | 109.5° | 109.5° |
| N16 | N15 | N14 | 108.4° | 110.6° |
| N15 | N16 | C12 | 108.5° | 108.0° |
| N15 | N14 | C13 | 108.1° | 109.5° |
| N16 | C12 | C13 | 107.5° | 105.7° |
| N16 | C12 | C08 | 128.4° | 127.1° |
| N14 | C13 | C12 | 107.4° | 106.3° |
| N14 | C13 | H1 | 126.3° | 126.9° |
| C13 | C12 | C08 | 123.9° | 127.2° |
| C12 | C13 | H1 | 126.3° | 126.8° |
| C12 | C08 | N07 | 126.1° | 125.2° |
| C12 | C08 | N09 | 124.5° | 125.1° |
| C08 | N07 | C06 | 106.6° | 107.2° |
| N07 | C08 | N09 | 109.4° | 109.7° |
| C08 | N07 | H13 | 126.7° | 126.4° |
| N07 | C06 | C05 | 129.7° | 133.9° |
| N07 | C06 | C10 | 109.5° | 106.2° |
| C06 | N07 | H13 | 126.7° | 126.4° |
| C08 | N09 | C10 | 108.0° | 109.6° |
| C05 | C06 | C10 | 120.9° | 119.9° |
| C06 | C05 | C04 | 118.9° | 119.9° |
| C06 | C05 | H8 | 120.6° | 120.0° |
| C06 | C10 | N09 | 106.5° | 107.2° |
| C06 | C10 | C11 | 120.5° | 119.5° |
| N09 | C10 | C11 | 133.1° | 133.3° |
| C05 | C04 | C03 | 120.7° | 120.5° |
| C05 | C04 | H7 | 119.7° | 119.8° |
| C04 | C05 | H8 | 120.6° | 120.1° |
| C10 | C11 | C03 | 119.4° | 119.7° |
| C10 | C11 | H9 | 120.3° | 120.1° |
| C04 | C03 | C11 | 119.7° | 120.5° |
| C04 | C03 | C02 | 122.1° | 119.8° |
| C03 | C04 | H7 | 119.6° | 119.7° |
| C11 | C03 | C02 | 118.2° | 119.7° |
| C03 | C11 | H9 | 120.3° | 120.1° |
| C03 | C02 | C01 | 114.6° | 109.4° |
| C03 | C02 | H5 | 108.2° | 109.5° |
| C03 | C02 | H6 | 108.2° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C01 | C02 | H5 | 108.2° | 109.5° |
| C01 | C02 | H6 | 108.2° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H5 | C02 | H6 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N16 | N15 | C12 | 179.3° | 179.5° |
| C17 | N16 | N15 | N14 | 178.5° | 180.0° |
| C17 | N16 | C12 | C13 | 179.9° | 180.0° |
| C17 | N16 | C12 | C08 | 3.3° | 0.3° |
| N16 | C17 | H10 | H11 | 120.0° | 120.0° |
| N16 | C17 | H10 | H12 | 120.0° | 120.0° |
| N16 | C17 | H11 | H12 | 120.0° | 120.0° |
| N16 | N15 | N14 | C13 | 2.1° | 0.3° |
| N15 | N16 | C12 | C13 | 0.7° | 0.5° |
| N15 | N16 | C12 | C08 | 177.5° | 179.8° |
| N15 | N16 | C17 | H10 | 0.0° | 95.9° |
| N15 | N16 | C17 | H11 | 120.0° | 144.1° |
| N15 | N16 | C17 | H12 | 120.0° | 24.1° |
| N14 | N15 | N16 | C12 | 0.8° | 0.5° |
| N15 | N14 | C13 | C12 | 2.4° | 0.0° |
| N15 | N14 | C13 | H1 | 177.6° | 179.9° |
| N16 | C12 | C13 | N14 | 1.9° | 0.3° |
| N16 | C12 | C13 | C08 | 177.0° | 179.7° |
| N16 | C12 | C08 | N07 | 3.4° | 6.2° |
| N16 | C12 | C08 | N09 | 174.4° | 173.9° |
| N16 | C12 | C13 | H1 | 178.1° | 179.8° |
| C12 | N16 | C17 | H10 | 179.1° | 83.6° |
| C12 | N16 | C17 | H11 | 60.9° | 36.4° |
| C12 | N16 | C17 | H12 | 59.1° | 156.4° |
| N14 | C13 | C12 | H1 | 180.0° | 179.9° |
| N14 | C13 | C12 | C08 | 178.9° | 180.0° |
| C13 | C12 | C08 | N07 | 179.8° | 174.1° |
| C13 | C12 | C08 | N09 | 1.9° | 5.8° |
| C12 | C08 | N07 | N09 | 178.1° | 179.9° |
| C12 | C08 | N07 | C06 | 178.6° | 180.0° |
| C12 | C08 | N09 | C10 | 179.0° | 180.0° |
| C08 | C12 | C13 | H1 | 1.1° | 0.0° |
| C12 | C08 | N07 | H13 | 1.4° | 0.1° |
| C08 | N07 | C06 | H13 | 180.0° | 180.0° |
| C08 | N07 | C06 | C05 | 179.4° | 180.0° |
| C08 | N07 | C06 | C10 | 0.2° | 0.0° |
| N07 | C08 | N09 | C10 | 0.9° | 0.1° |
| C06 | N07 | C08 | N09 | 0.4° | 0.0° |
| N07 | C06 | C05 | C10 | 179.2° | 180.0° |
| N07 | C06 | C10 | N09 | 0.7° | 0.0° |
| N07 | C06 | C05 | C04 | 179.9° | 180.0° |
| N07 | C06 | C10 | C11 | 179.4° | 179.7° |
| N07 | C06 | C05 | H8 | 0.1° | 0.0° |
| C08 | N09 | C10 | C06 | 0.9° | 0.0° |
| C08 | N09 | C10 | C11 | 179.5° | 179.7° |
| N09 | C08 | N07 | H13 | 179.5° | 180.0° |
| C05 | C06 | C10 | N09 | 180.0° | 180.0° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C05 | C06 | C10 | C11 | 1.2° | 0.3° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C06 | C05 | C04 | H7 | 179.3° | 180.0° |
| C05 | C06 | N07 | H13 | 0.6° | 0.0° |
| C06 | C10 | N09 | C11 | 178.5° | 179.7° |
| C10 | C06 | C05 | C04 | 0.9° | 0.0° |
| C06 | C10 | C11 | C03 | 1.3° | 0.5° |
| C10 | C06 | C05 | H8 | 179.1° | 180.0° |
| C06 | C10 | C11 | H9 | 178.7° | 180.0° |
| C10 | C06 | N07 | H13 | 179.9° | 180.0° |
| N09 | C10 | C11 | C03 | 179.6° | 179.8° |
| N09 | C10 | C11 | H9 | 0.3° | 0.3° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | C11 | 0.8° | 0.3° |
| C05 | C04 | C03 | C02 | 179.7° | 180.0° |
| C10 | C11 | C03 | C04 | 1.1° | 0.5° |
| C10 | C11 | C03 | H9 | 180.0° | 179.5° |
| C10 | C11 | C03 | C02 | 179.4° | 179.7° |
| C04 | C03 | C11 | C02 | 179.5° | 179.7° |
| C04 | C03 | C02 | C01 | 118.8° | 90.0° |
| C04 | C03 | C02 | H5 | 120.5° | 30.0° |
| C04 | C03 | C02 | H6 | 2.0° | 150.1° |
| C03 | C04 | C05 | H8 | 179.3° | 180.0° |
| C04 | C03 | C11 | H9 | 178.9° | 180.0° |
| C11 | C03 | C02 | C01 | 60.8° | 90.3° |
| C11 | C03 | C02 | H5 | 60.0° | 149.7° |
| C11 | C03 | C02 | H6 | 178.4° | 29.7° |
| C11 | C03 | C04 | H7 | 179.2° | 179.7° |
| C03 | C02 | C01 | H5 | 120.7° | 120.0° |
| C03 | C02 | C01 | H6 | 120.8° | 120.0° |
| C03 | C02 | C01 | H2 | 180.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.1° |
| C03 | C02 | C01 | H4 | 60.0° | 180.0° |
| C03 | C02 | H5 | H6 | 117.7° | 120.0° |
| C02 | C03 | C04 | H7 | 0.3° | 0.0° |
| C02 | C03 | C11 | H9 | 0.6° | 0.3° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 119.9° |
| C01 | C02 | H5 | H6 | 117.7° | 120.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | C02 | H5 | 59.2° | 60.0° |
| H2 | C01 | C02 | H6 | 59.3° | 179.9° |
| H3 | C01 | C02 | H5 | 179.2° | 180.0° |
| H3 | C01 | C02 | H6 | 60.8° | 59.9° |
| H4 | C01 | C02 | H5 | 60.8° | 60.0° |
| H4 | C01 | C02 | H6 | 179.2° | 60.0° |
| H7 | C04 | C05 | H8 | 0.7° | 0.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
