NSC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.33Å | |
| C2 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | sing | 1.51Å | 1.53Å | |
| C6 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N5 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | N13 | sing | 1.40Å | 1.35Å | |
| N13 | C14 | sing | 1.35Å | 1.35Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | O28 | doub | 1.22Å | 1.24Å | |
| C14 | N15 | sing | 1.35Å | 1.35Å | |
| N15 | C16 | sing | 1.40Å | 1.35Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C24 | sing | 1.42Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C24 | N25 | sing | 1.39Å | 1.33Å | |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N25 | H252 | sing | 0.97Å | 1.00Å | |
| C23 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C21 | N22 | doub | 1.31Å | 1.36Å | Aromatic |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| N22 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| C19 | C26 | doub | 1.41Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C12 | C11 | 119.7° | 119.5° |
| C3 | C12 | H12 | 120.1° | 120.2° |
| C12 | C3 | C2 | 121.3° | 121.3° |
| C12 | C3 | C4 | 119.9° | 119.7° |
| C11 | C12 | H12 | 120.2° | 120.3° |
| C12 | C11 | C10 | 119.3° | 120.5° |
| C12 | C11 | N13 | 123.3° | 119.7° |
| C2 | C3 | C4 | 118.7° | 118.9° |
| C3 | C2 | N1 | 120.5° | 121.0° |
| C3 | C2 | C7 | 119.7° | 117.9° |
| C3 | C4 | N5 | 120.3° | 119.9° |
| C3 | C4 | C9 | 120.0° | 119.3° |
| N1 | C2 | C7 | 119.9° | 121.1° |
| C2 | N1 | HN11 | 109.5° | 120.1° |
| C2 | N1 | HN12 | 109.5° | 120.0° |
| C2 | C7 | C6 | 119.5° | 119.7° |
| C2 | C7 | H7 | 120.3° | 120.2° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| C6 | C7 | H7 | 120.3° | 120.2° |
| C7 | C6 | C8 | 120.3° | 119.1° |
| C7 | C6 | N5 | 120.1° | 121.9° |
| C8 | C6 | N5 | 119.6° | 119.1° |
| C6 | C8 | H81 | 109.5° | 109.5° |
| C6 | C8 | H82 | 109.5° | 109.5° |
| C6 | C8 | H83 | 109.5° | 109.5° |
| C6 | N5 | C4 | 121.8° | 121.7° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.4° |
| N5 | C4 | C9 | 119.7° | 120.8° |
| C4 | C9 | C10 | 120.0° | 120.0° |
| C4 | C9 | H9 | 120.0° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.9° | 121.0° |
| C9 | C10 | H10 | 119.5° | 119.5° |
| C11 | C10 | H10 | 119.5° | 119.5° |
| C10 | C11 | N13 | 117.3° | 119.8° |
| C11 | N13 | C14 | 128.4° | 120.0° |
| C11 | N13 | H13 | 115.8° | 120.0° |
| C14 | N13 | H13 | 115.8° | 120.0° |
| N13 | C14 | O28 | 123.2° | 120.0° |
| N13 | C14 | N15 | 113.7° | 119.9° |
| O28 | C14 | N15 | 123.1° | 120.0° |
| C14 | N15 | C16 | 127.7° | 120.0° |
| C14 | N15 | H15 | 116.1° | 120.0° |
| C16 | N15 | H15 | 116.2° | 120.0° |
| N15 | C16 | C17 | 122.9° | 119.7° |
| N15 | C16 | C27 | 117.0° | 119.7° |
| C17 | C16 | C27 | 119.3° | 120.5° |
| C16 | C17 | C18 | 119.7° | 119.4° |
| C16 | C17 | H17 | 120.1° | 120.3° |
| C16 | C27 | C26 | 120.8° | 121.0° |
| C16 | C27 | H27 | 119.6° | 119.6° |
| C18 | C17 | H17 | 120.1° | 120.3° |
| C17 | C18 | C24 | 121.4° | 121.2° |
| C17 | C18 | C19 | 120.0° | 119.8° |
| C24 | C18 | C19 | 118.6° | 118.9° |
| C18 | C24 | N25 | 120.6° | 121.0° |
| C18 | C24 | C23 | 119.7° | 117.9° |
| C18 | C19 | N22 | 120.2° | 119.9° |
| C18 | C19 | C26 | 119.8° | 119.3° |
| N25 | C24 | C23 | 119.7° | 121.1° |
| C24 | N25 | H251 | 109.5° | 120.0° |
| C24 | N25 | H252 | 109.5° | 120.0° |
| C24 | C23 | C21 | 119.5° | 119.7° |
| C24 | C23 | H23 | 120.2° | 120.1° |
| H251 | N25 | H252 | 109.5° | 120.0° |
| C21 | C23 | H23 | 120.3° | 120.1° |
| C23 | C21 | C20 | 120.1° | 119.1° |
| C23 | C21 | N22 | 120.1° | 121.8° |
| C20 | C21 | N22 | 119.8° | 119.1° |
| C21 | C20 | H201 | 109.5° | 109.5° |
| C21 | C20 | H202 | 109.5° | 109.4° |
| C21 | C20 | H203 | 109.5° | 109.5° |
| C21 | N22 | C19 | 121.9° | 121.7° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| N22 | C19 | C26 | 119.9° | 120.8° |
| C19 | C26 | C27 | 120.3° | 120.0° |
| C19 | C26 | H26 | 119.8° | 120.0° |
| C27 | C26 | H26 | 119.8° | 120.0° |
| C26 | C27 | H27 | 119.6° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C3 | C2 | C4 | 176.9° | 179.9° |
| C12 | C3 | C2 | N1 | 2.0° | 0.1° |
| C12 | C3 | C2 | C7 | 177.5° | 179.9° |
| C12 | C3 | C4 | N5 | 177.8° | 180.0° |
| C12 | C3 | C4 | C9 | 0.5° | 0.1° |
| C3 | C12 | C11 | C10 | 0.4° | 0.1° |
| C3 | C12 | C11 | N13 | 179.4° | 180.0° |
| C11 | C12 | C3 | C2 | 176.6° | 179.9° |
| C11 | C12 | C3 | C4 | 0.2° | 0.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.1° |
| C12 | C11 | C10 | N13 | 179.0° | 179.9° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | N13 | C14 | 2.1° | 146.5° |
| C12 | C11 | N13 | H13 | 177.9° | 33.5° |
| H12 | C12 | C3 | C2 | 3.4° | 0.2° |
| H12 | C12 | C3 | C4 | 179.8° | 179.7° |
| H12 | C12 | C11 | C10 | 179.6° | 179.8° |
| H12 | C12 | C11 | N13 | 0.6° | 0.3° |
| C3 | C2 | N1 | C7 | 179.5° | 180.0° |
| C3 | C2 | N1 | HN11 | 180.0° | 0.0° |
| C3 | C2 | N1 | HN12 | 60.0° | 179.9° |
| C3 | C2 | C7 | C6 | 0.4° | 0.0° |
| C3 | C2 | C7 | H7 | 179.6° | 179.9° |
| C2 | C3 | C4 | N5 | 0.9° | 0.1° |
| C2 | C3 | C4 | C9 | 177.4° | 180.0° |
| C4 | C3 | C2 | N1 | 178.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.6° | 0.0° |
| C3 | C4 | N5 | C6 | 0.9° | 0.0° |
| C3 | C4 | N5 | C9 | 178.3° | 180.0° |
| C3 | C4 | C9 | C10 | 1.0° | 0.0° |
| C3 | C4 | C9 | H9 | 179.0° | 180.0° |
| C2 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| N1 | C2 | C7 | C6 | 179.1° | 180.0° |
| N1 | C2 | C7 | H7 | 0.9° | 0.1° |
| C7 | C2 | N1 | HN11 | 0.5° | 180.0° |
| C7 | C2 | N1 | HN12 | 119.5° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | C8 | 179.1° | 180.0° |
| C2 | C7 | C6 | N5 | 0.4° | 0.1° |
| C7 | C6 | C8 | N5 | 179.5° | 179.9° |
| C7 | C6 | C8 | H81 | 179.5° | 90.0° |
| C7 | C6 | C8 | H82 | 59.5° | 150.0° |
| C7 | C6 | C8 | H83 | 60.5° | 30.1° |
| C7 | C6 | N5 | C4 | 0.7° | 0.1° |
| H7 | C7 | C6 | C8 | 0.9° | 0.1° |
| H7 | C7 | C6 | N5 | 179.6° | 180.0° |
| C6 | C8 | H81 | H82 | 120.0° | 120.0° |
| C6 | C8 | H81 | H83 | 120.0° | 120.0° |
| C6 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C6 | N5 | C4 | 178.9° | 180.0° |
| N5 | C6 | C8 | H81 | 0.0° | 90.0° |
| N5 | C6 | C8 | H82 | 120.0° | 30.1° |
| N5 | C6 | C8 | H83 | 120.0° | 150.0° |
| C6 | N5 | C4 | C9 | 177.4° | 180.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| N5 | C4 | C9 | C10 | 177.3° | 180.0° |
| N5 | C4 | C9 | H9 | 2.7° | 0.0° |
| C4 | C9 | C10 | H9 | 180.0° | 180.0° |
| C4 | C9 | C10 | C11 | 0.7° | 0.1° |
| C4 | C9 | C10 | H10 | 179.2° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N13 | 179.0° | 180.0° |
| H9 | C9 | C10 | C11 | 179.3° | 179.9° |
| H9 | C9 | C10 | H10 | 0.8° | 0.1° |
| C10 | C11 | N13 | C14 | 176.9° | 33.7° |
| C10 | C11 | N13 | H13 | 3.1° | 146.4° |
| H10 | C10 | C11 | N13 | 1.0° | 0.0° |
| C11 | N13 | C14 | H13 | 180.0° | 179.9° |
| C11 | N13 | C14 | O28 | 0.4° | 5.1° |
| C11 | N13 | C14 | N15 | 178.6° | 174.9° |
| N13 | C14 | O28 | N15 | 178.9° | 179.9° |
| N13 | C14 | N15 | C16 | 177.8° | 175.4° |
| N13 | C14 | N15 | H15 | 2.3° | 4.7° |
| H13 | N13 | C14 | O28 | 179.6° | 174.9° |
| H13 | N13 | C14 | N15 | 1.4° | 5.2° |
| O28 | C14 | N15 | C16 | 3.2° | 4.7° |
| O28 | C14 | N15 | H15 | 176.8° | 175.3° |
| C14 | N15 | C16 | H15 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 12.6° | 144.1° |
| C14 | N15 | C16 | C27 | 177.9° | 36.1° |
| N15 | C16 | C17 | C27 | 169.3° | 179.7° |
| N15 | C16 | C17 | C18 | 168.2° | 180.0° |
| N15 | C16 | C17 | H17 | 11.8° | 0.0° |
| N15 | C16 | C27 | C26 | 169.4° | 179.7° |
| N15 | C16 | C27 | H27 | 10.6° | 0.0° |
| H15 | N15 | C16 | C17 | 167.4° | 35.9° |
| H15 | N15 | C16 | C27 | 2.1° | 143.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C24 | 176.7° | 180.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C17 | C16 | C27 | C26 | 0.5° | 0.6° |
| C17 | C16 | C27 | H27 | 179.5° | 179.7° |
| C27 | C16 | C17 | C18 | 1.1° | 0.3° |
| C27 | C16 | C17 | H17 | 178.9° | 179.8° |
| C16 | C27 | C26 | C19 | 0.2° | 0.6° |
| C16 | C27 | C26 | H27 | 180.0° | 179.7° |
| C16 | C27 | C26 | H26 | 179.8° | 179.7° |
| C17 | C18 | C24 | C19 | 177.8° | 180.0° |
| C17 | C18 | C24 | N25 | 2.2° | 0.0° |
| C17 | C18 | C24 | C23 | 177.3° | 180.0° |
| C17 | C18 | C19 | N22 | 177.4° | 180.0° |
| C17 | C18 | C19 | C26 | 0.3° | 0.0° |
| H17 | C17 | C18 | C24 | 3.3° | 0.1° |
| H17 | C17 | C18 | C19 | 179.0° | 180.0° |
| C18 | C24 | N25 | C23 | 179.5° | 180.0° |
| C18 | C24 | N25 | H251 | 180.0° | 0.0° |
| C18 | C24 | N25 | H252 | 60.0° | 180.0° |
| C18 | C24 | C23 | C21 | 0.5° | 0.1° |
| C18 | C24 | C23 | H23 | 179.5° | 180.0° |
| C24 | C18 | C19 | N22 | 0.4° | 0.0° |
| C24 | C18 | C19 | C26 | 177.5° | 180.0° |
| C19 | C18 | C24 | N25 | 180.0° | 180.0° |
| C19 | C18 | C24 | C23 | 0.5° | 0.0° |
| C18 | C19 | N22 | C21 | 0.3° | 0.0° |
| C18 | C19 | N22 | C26 | 177.1° | 180.0° |
| C18 | C19 | C26 | C27 | 0.3° | 0.3° |
| C18 | C19 | C26 | H26 | 179.7° | 180.0° |
| C24 | N25 | H251 | H252 | 120.0° | 180.0° |
| N25 | C24 | C23 | C21 | 179.9° | 180.0° |
| N25 | C24 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | N25 | H251 | 0.5° | 179.9° |
| C23 | C24 | N25 | H252 | 119.5° | 0.1° |
| C24 | C23 | C21 | H23 | 180.0° | 179.9° |
| C24 | C23 | C21 | C20 | 179.6° | 180.0° |
| C24 | C23 | C21 | N22 | 0.3° | 0.1° |
| C23 | C21 | C20 | N22 | 179.3° | 180.0° |
| C23 | C21 | C20 | H201 | 179.3° | 90.0° |
| C23 | C21 | C20 | H202 | 59.3° | 150.0° |
| C23 | C21 | C20 | H203 | 60.7° | 30.0° |
| C23 | C21 | N22 | C19 | 0.2° | 0.0° |
| H23 | C23 | C21 | C20 | 0.4° | 0.0° |
| H23 | C23 | C21 | N22 | 179.7° | 180.0° |
| C21 | C20 | H201 | H202 | 120.0° | 120.0° |
| C21 | C20 | H201 | H203 | 120.0° | 120.0° |
| C21 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C21 | N22 | C19 | 179.5° | 180.0° |
| N22 | C21 | C20 | H201 | 0.0° | 90.0° |
| N22 | C21 | C20 | H202 | 120.0° | 30.0° |
| N22 | C21 | C20 | H203 | 120.0° | 150.0° |
| C21 | N22 | C19 | C26 | 177.3° | 180.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| N22 | C19 | C26 | C27 | 176.8° | 179.7° |
| N22 | C19 | C26 | H26 | 3.2° | 0.0° |
| C19 | C26 | C27 | H26 | 180.0° | 179.7° |
| C19 | C26 | C27 | H27 | 179.8° | 179.7° |
| H26 | C26 | C27 | H27 | 0.2° | 0.0° |
