SCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| N10 | C09 | sing | 1.39Å | 1.38Å | |
| N04 | C05 | sing | 1.33Å | 1.40Å | Aromatic |
| N04 | C03 | doub | 1.32Å | 1.38Å | Aromatic |
| C05 | C01 | doub | 1.35Å | 1.44Å | Aromatic |
| C03 | C09 | sing | 1.42Å | 1.48Å | Aromatic |
| C03 | N02 | sing | 1.37Å | 1.43Å | Aromatic |
| C09 | N08 | doub | 1.32Å | 1.36Å | Aromatic |
| C01 | N02 | sing | 1.36Å | 1.40Å | Aromatic |
| C01 | C18 | sing | 1.51Å | 1.47Å | |
| N02 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| N08 | C07 | sing | 1.34Å | 1.37Å | Aromatic |
| C07 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C16 | C17 | 123.5° | 120.8° |
| C16 | N15 | C14 | 117.2° | 121.7° |
| N15 | C16 | H16 | 118.3° | 119.6° |
| C16 | C17 | C12 | 118.9° | 119.2° |
| C17 | C16 | H16 | 118.3° | 119.6° |
| C16 | C17 | H17 | 120.5° | 120.4° |
| N15 | C14 | C13 | 123.4° | 120.8° |
| N15 | C14 | H14 | 118.3° | 119.6° |
| C17 | C12 | C13 | 118.5° | 118.5° |
| C17 | C12 | C11 | 121.2° | 120.8° |
| C12 | C17 | H17 | 120.5° | 120.5° |
| C14 | C13 | C12 | 118.5° | 119.2° |
| C14 | C13 | H13 | 120.7° | 120.4° |
| C13 | C14 | H14 | 118.3° | 119.6° |
| C13 | C12 | C11 | 120.3° | 120.8° |
| C12 | C13 | H13 | 120.7° | 120.4° |
| C12 | C11 | N10 | 113.4° | 109.5° |
| C12 | C11 | H111 | 108.2° | 109.5° |
| C12 | C11 | H112 | 107.3° | 109.4° |
| C11 | N10 | C09 | 120.3° | 120.0° |
| C11 | N10 | HN10 | 106.0° | 120.0° |
| N10 | C11 | H111 | 108.2° | 109.5° |
| N10 | C11 | H112 | 107.3° | 109.4° |
| N10 | C09 | C03 | 117.3° | 120.2° |
| N10 | C09 | N08 | 121.8° | 120.2° |
| C09 | N10 | HN10 | 106.0° | 120.0° |
| C05 | N04 | C03 | 105.3° | 109.2° |
| N04 | C05 | C01 | 110.9° | 108.5° |
| N04 | C05 | H05 | 124.5° | 125.8° |
| N04 | C03 | C09 | 131.5° | 133.3° |
| N04 | C03 | N02 | 110.9° | 108.0° |
| C05 | C01 | N02 | 105.5° | 107.1° |
| C05 | C01 | C18 | 129.6° | 126.4° |
| C01 | C05 | H05 | 124.5° | 125.7° |
| C09 | C03 | N02 | 117.6° | 118.7° |
| C03 | C09 | N08 | 120.9° | 119.6° |
| C03 | N02 | C01 | 107.2° | 107.2° |
| C03 | N02 | C06 | 119.9° | 119.2° |
| C09 | N08 | C07 | 117.9° | 121.2° |
| N02 | C01 | C18 | 124.8° | 126.5° |
| C01 | N02 | C06 | 132.8° | 133.7° |
| C01 | C18 | H181 | 109.5° | 109.5° |
| C01 | C18 | H182 | 109.4° | 109.5° |
| C01 | C18 | H183 | 109.5° | 109.5° |
| N02 | C06 | C07 | 118.3° | 119.9° |
| N02 | C06 | H06 | 120.8° | 120.0° |
| N08 | C07 | C06 | 125.3° | 121.3° |
| N08 | C07 | H07 | 117.3° | 119.3° |
| C07 | C06 | H06 | 120.8° | 120.0° |
| C06 | C07 | H07 | 117.4° | 119.4° |
| H111 | C11 | H112 | 112.6° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | C17 | H16 | 180.0° | 179.8° |
| N15 | C16 | C17 | C12 | 0.4° | 0.5° |
| C16 | N15 | C14 | C13 | 0.5° | 0.0° |
| C16 | N15 | C14 | H14 | 179.5° | 180.0° |
| N15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C17 | C16 | N15 | C14 | 0.1° | 0.2° |
| C16 | C17 | C12 | H17 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.4° | 0.5° |
| C16 | C17 | C12 | C11 | 179.7° | 179.8° |
| N15 | C14 | C13 | H14 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 0.5° | 0.0° |
| N15 | C14 | C13 | H13 | 179.5° | 180.0° |
| C14 | N15 | C16 | H16 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.0° | 0.3° |
| C17 | C12 | C13 | C11 | 179.9° | 179.7° |
| C17 | C12 | C11 | N10 | 57.9° | 90.2° |
| C17 | C12 | C11 | H111 | 177.9° | 149.7° |
| C17 | C12 | C11 | H112 | 60.4° | 29.7° |
| C17 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C17 | C16 | H16 | 179.6° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C13 | C12 | C11 | N10 | 122.0° | 90.0° |
| C13 | C12 | C11 | H111 | 2.0° | 30.0° |
| C13 | C12 | C11 | H112 | 119.7° | 150.0° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| C13 | C12 | C17 | H17 | 179.6° | 180.0° |
| C12 | C11 | N10 | H111 | 120.0° | 120.1° |
| C12 | C11 | N10 | H112 | 118.3° | 120.0° |
| C12 | C11 | N10 | C09 | 103.1° | 180.0° |
| C12 | C11 | N10 | HN10 | 136.9° | 0.1° |
| C12 | C11 | H111 | H112 | 118.3° | 120.0° |
| C11 | C12 | C13 | H13 | 0.1° | 0.0° |
| C11 | C12 | C17 | H17 | 0.3° | 0.2° |
| C11 | N10 | C09 | HN10 | 120.0° | 179.9° |
| C11 | N10 | C09 | C03 | 171.7° | 180.0° |
| C11 | N10 | C09 | N08 | 9.0° | 0.0° |
| N10 | C11 | H111 | H112 | 118.4° | 120.0° |
| N10 | C09 | C03 | N04 | 0.7° | 0.0° |
| N10 | C09 | C03 | N08 | 179.3° | 180.0° |
| N10 | C09 | C03 | N02 | 179.6° | 180.0° |
| N10 | C09 | N08 | C07 | 179.7° | 180.0° |
| C09 | N10 | C11 | H111 | 17.0° | 59.9° |
| C09 | N10 | C11 | H112 | 138.7° | 60.0° |
| N04 | C05 | C01 | H05 | 180.0° | 179.6° |
| C05 | N04 | C03 | C09 | 177.5° | 179.7° |
| C05 | N04 | C03 | N02 | 3.5° | 0.3° |
| N04 | C05 | C01 | N02 | 3.1° | 0.4° |
| N04 | C05 | C01 | C18 | 177.8° | 179.8° |
| C03 | N04 | C05 | C01 | 4.1° | 0.4° |
| N04 | C03 | C09 | N02 | 178.9° | 180.0° |
| N04 | C03 | C09 | N08 | 178.6° | 180.0° |
| N04 | C03 | N02 | C01 | 1.7° | 0.0° |
| N04 | C03 | N02 | C06 | 179.5° | 180.0° |
| C03 | N04 | C05 | H05 | 175.9° | 180.0° |
| C05 | C01 | N02 | C03 | 0.9° | 0.2° |
| C05 | C01 | N02 | C18 | 179.1° | 179.8° |
| C05 | C01 | N02 | C06 | 177.7° | 179.7° |
| C05 | C01 | C18 | H181 | 110.5° | 90.3° |
| C05 | C01 | C18 | H182 | 9.4° | 29.8° |
| C05 | C01 | C18 | H183 | 129.5° | 149.7° |
| C09 | C03 | N02 | C01 | 179.2° | 180.0° |
| C09 | C03 | N02 | C06 | 0.4° | 0.0° |
| C03 | C09 | N08 | C07 | 0.5° | 0.0° |
| C03 | C09 | N10 | HN10 | 51.8° | 0.0° |
| N02 | C03 | C09 | N08 | 0.3° | 0.0° |
| C03 | N02 | C01 | C06 | 178.6° | 179.9° |
| C03 | N02 | C01 | C18 | 180.0° | 180.0° |
| C03 | N02 | C06 | C07 | 0.8° | 0.0° |
| C03 | N02 | C06 | H06 | 179.2° | 180.0° |
| C09 | N08 | C07 | C06 | 0.0° | 0.0° |
| C09 | N08 | C07 | H07 | 180.0° | 179.9° |
| N08 | C09 | N10 | HN10 | 128.9° | 179.9° |
| C01 | N02 | C06 | C07 | 179.3° | 180.0° |
| N02 | C01 | C05 | H05 | 176.9° | 180.0° |
| C01 | N02 | C06 | H06 | 0.7° | 0.1° |
| N02 | C01 | C18 | H181 | 68.3° | 90.0° |
| N02 | C01 | C18 | H182 | 171.7° | 150.0° |
| N02 | C01 | C18 | H183 | 51.6° | 30.1° |
| C18 | C01 | N02 | C06 | 1.4° | 0.1° |
| C18 | C01 | C05 | H05 | 2.2° | 0.2° |
| C01 | C18 | H181 | H182 | 120.0° | 120.0° |
| C01 | C18 | H181 | H183 | 120.0° | 120.0° |
| C01 | C18 | H182 | H183 | 120.0° | 119.9° |
| N02 | C06 | C07 | N08 | 0.6° | 0.0° |
| N02 | C06 | C07 | H06 | 180.0° | 180.0° |
| N02 | C06 | C07 | H07 | 179.4° | 180.0° |
| N08 | C07 | C06 | H07 | 180.0° | 179.9° |
| N08 | C07 | C06 | H06 | 179.3° | 180.0° |
| H06 | C06 | C07 | H07 | 0.6° | 0.1° |
| HN10 | N10 | C11 | H111 | 103.0° | 120.0° |
| HN10 | N10 | C11 | H112 | 18.7° | 120.0° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.2° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
