3H5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.45Å | Aromatic |
| C18 | N19 | sing | 1.36Å | 1.40Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| N19 | C11 | doub | 1.31Å | 1.36Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.46Å | |
| O09 | C08 | doub | 1.22Å | 1.22Å | |
| N10 | C08 | sing | 1.35Å | 1.46Å | |
| C08 | C07 | sing | 1.47Å | 1.51Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C07 | C02 | sing | 1.41Å | 1.42Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | N03 | doub | 1.30Å | 1.34Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | N04 | sing | 1.34Å | 1.34Å | Aromatic |
| N04 | C05 | sing | 1.47Å | 1.45Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 119.3° | 120.5° |
| C15 | C14 | C13 | 120.7° | 119.8° |
| C15 | C14 | H1 | 119.7° | 120.1° |
| C14 | C15 | H2 | 120.4° | 119.8° |
| C15 | C16 | C17 | 120.7° | 120.5° |
| C16 | C15 | H2 | 120.4° | 119.8° |
| C15 | C16 | H3 | 119.7° | 119.7° |
| C14 | C13 | C18 | 119.7° | 120.0° |
| C14 | C13 | N12 | 133.0° | 133.9° |
| C13 | C14 | H1 | 119.7° | 120.1° |
| C16 | C17 | C18 | 120.1° | 119.7° |
| C17 | C16 | H3 | 119.7° | 119.7° |
| C16 | C17 | H13 | 119.9° | 120.1° |
| C18 | C13 | N12 | 107.2° | 106.1° |
| C13 | C18 | C17 | 119.6° | 119.5° |
| C13 | C18 | N19 | 106.4° | 107.1° |
| C13 | N12 | C11 | 108.7° | 107.2° |
| C13 | N12 | H12 | 125.7° | 126.4° |
| C17 | C18 | N19 | 134.1° | 133.4° |
| C18 | C17 | H13 | 120.0° | 120.2° |
| C18 | N19 | C11 | 109.6° | 109.6° |
| N12 | C11 | N19 | 108.0° | 109.9° |
| N12 | C11 | N10 | 127.0° | 125.1° |
| C11 | N12 | H12 | 125.6° | 126.4° |
| N19 | C11 | N10 | 124.6° | 125.0° |
| C11 | N10 | C08 | 127.8° | 120.0° |
| C11 | N10 | H11 | 116.1° | 120.0° |
| O09 | C08 | N10 | 120.3° | 120.0° |
| O09 | C08 | C07 | 122.6° | 120.0° |
| N10 | C08 | C07 | 117.1° | 120.0° |
| C08 | N10 | H11 | 116.1° | 120.0° |
| C08 | C07 | C02 | 129.7° | 126.4° |
| C08 | C07 | C06 | 124.8° | 126.4° |
| C01 | C02 | C07 | 128.6° | 126.0° |
| C01 | C02 | N03 | 122.9° | 126.0° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C07 | C06 | 105.3° | 107.2° |
| C07 | C02 | N03 | 108.4° | 108.0° |
| C07 | C06 | N04 | 109.1° | 107.4° |
| C07 | C06 | H10 | 125.4° | 126.3° |
| C02 | N03 | N04 | 108.9° | 108.9° |
| N03 | N04 | C06 | 108.2° | 108.5° |
| N03 | N04 | C05 | 126.0° | 125.7° |
| C06 | N04 | C05 | 125.8° | 125.8° |
| N04 | C06 | H10 | 125.5° | 126.3° |
| N04 | C05 | H7 | 109.5° | 109.4° |
| N04 | C05 | H8 | 109.5° | 109.5° |
| N04 | C05 | H9 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H7 | C05 | H9 | 109.5° | 109.5° |
| H8 | C05 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C18 | 0.5° | 0.1° |
| C15 | C14 | C13 | N12 | 179.7° | 180.0° |
| C14 | C15 | C16 | H3 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C17 | H3 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | C14 | H1 | 179.5° | 180.0° |
| C15 | C16 | C17 | H13 | 179.2° | 179.9° |
| C14 | C13 | C18 | N12 | 179.9° | 179.9° |
| C14 | C13 | C18 | C17 | 0.2° | 0.1° |
| C14 | C13 | C18 | N19 | 179.9° | 179.9° |
| C14 | C13 | N12 | C11 | 178.6° | 180.0° |
| C13 | C14 | C15 | H2 | 179.5° | 180.0° |
| C14 | C13 | N12 | H12 | 1.4° | 0.0° |
| C16 | C17 | C18 | C13 | 0.8° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | N19 | 179.3° | 180.0° |
| C17 | C16 | C15 | H2 | 179.9° | 180.0° |
| C13 | C18 | C17 | N19 | 179.9° | 180.0° |
| C18 | C13 | N12 | C11 | 1.5° | 0.2° |
| C13 | C18 | N19 | C11 | 1.1° | 0.1° |
| C18 | C13 | C14 | H1 | 179.5° | 180.0° |
| C18 | C13 | N12 | H12 | 178.5° | 179.8° |
| C13 | C18 | C17 | H13 | 179.2° | 179.9° |
| N12 | C13 | C18 | C17 | 179.7° | 180.0° |
| N12 | C13 | C18 | N19 | 0.2° | 0.0° |
| C13 | N12 | C11 | H12 | 180.0° | 180.0° |
| C13 | N12 | C11 | N19 | 2.2° | 0.2° |
| C13 | N12 | C11 | N10 | 175.9° | 179.9° |
| N12 | C13 | C14 | H1 | 0.3° | 0.1° |
| C17 | C18 | N19 | C11 | 178.9° | 179.8° |
| C18 | C17 | C16 | H3 | 179.3° | 179.9° |
| C18 | N19 | C11 | N12 | 2.1° | 0.2° |
| C18 | N19 | C11 | N10 | 176.0° | 179.9° |
| N19 | C18 | C17 | H13 | 0.7° | 0.1° |
| N12 | C11 | N19 | N10 | 173.9° | 179.8° |
| N12 | C11 | N10 | C08 | 11.1° | 0.1° |
| N12 | C11 | N10 | H11 | 168.9° | 180.0° |
| N19 | C11 | N10 | C08 | 176.2° | 179.7° |
| N19 | C11 | N10 | H11 | 3.8° | 0.2° |
| N19 | C11 | N12 | H12 | 177.8° | 179.8° |
| C11 | N10 | C08 | O09 | 3.5° | 0.0° |
| C11 | N10 | C08 | H11 | 180.0° | 179.9° |
| C11 | N10 | C08 | C07 | 174.7° | 180.0° |
| N10 | C11 | N12 | H12 | 4.1° | 0.1° |
| O09 | C08 | N10 | C07 | 178.2° | 180.0° |
| O09 | C08 | C07 | C02 | 25.5° | 0.0° |
| O09 | C08 | C07 | C06 | 159.8° | 179.9° |
| O09 | C08 | N10 | H11 | 176.4° | 179.9° |
| N10 | C08 | C07 | C02 | 152.7° | 180.0° |
| N10 | C08 | C07 | C06 | 22.0° | 0.2° |
| C08 | C07 | C02 | C01 | 3.9° | 0.0° |
| C08 | C07 | C02 | C06 | 175.4° | 179.9° |
| C08 | C07 | C02 | N03 | 176.9° | 179.7° |
| C08 | C07 | C06 | N04 | 177.5° | 179.7° |
| C08 | C07 | C06 | H10 | 2.5° | 0.0° |
| C07 | C08 | N10 | H11 | 5.3° | 0.1° |
| C01 | C02 | C07 | N03 | 179.1° | 179.7° |
| C01 | C02 | C07 | C06 | 179.4° | 179.9° |
| C01 | C02 | N03 | N04 | 179.9° | 179.9° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C07 | C02 | N03 | N04 | 0.7° | 0.3° |
| C02 | C07 | C06 | N04 | 1.7° | 0.4° |
| C07 | C02 | C01 | H4 | 179.0° | 90.3° |
| C07 | C02 | C01 | H5 | 61.0° | 29.7° |
| C07 | C02 | C01 | H6 | 59.0° | 149.7° |
| C02 | C07 | C06 | H10 | 178.3° | 179.9° |
| C06 | C07 | C02 | N03 | 1.5° | 0.4° |
| C07 | C06 | N04 | N03 | 1.4° | 0.3° |
| C07 | C06 | N04 | H10 | 180.0° | 179.7° |
| C07 | C06 | N04 | C05 | 178.6° | 179.8° |
| C02 | N03 | N04 | C06 | 0.4° | 0.0° |
| C02 | N03 | N04 | C05 | 179.6° | 179.9° |
| N03 | C02 | C01 | H4 | 0.0° | 90.1° |
| N03 | C02 | C01 | H5 | 120.0° | 149.9° |
| N03 | C02 | C01 | H6 | 120.0° | 29.9° |
| N03 | N04 | C06 | C05 | 180.0° | 179.9° |
| N03 | N04 | C05 | H7 | 0.0° | 90.0° |
| N03 | N04 | C05 | H8 | 120.0° | 150.0° |
| N03 | N04 | C05 | H9 | 120.0° | 30.0° |
| N03 | N04 | C06 | H10 | 178.6° | 180.0° |
| C06 | N04 | C05 | H7 | 180.0° | 90.1° |
| C06 | N04 | C05 | H8 | 59.9° | 29.9° |
| C06 | N04 | C05 | H9 | 60.0° | 149.9° |
| N04 | C05 | H7 | H8 | 120.0° | 120.0° |
| N04 | C05 | H7 | H9 | 120.0° | 120.0° |
| N04 | C05 | H8 | H9 | 119.9° | 120.0° |
| C05 | N04 | C06 | H10 | 1.4° | 0.1° |
| H1 | C14 | C15 | H2 | 0.5° | 0.1° |
| H2 | C15 | C16 | H3 | 0.1° | 0.0° |
| H3 | C16 | C17 | H13 | 0.7° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C05 | H8 | H9 | 120.0° | 120.0° |
