SC3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | C24 | sing | 1.46Å | 1.46Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | O25 | doub | 1.22Å | 1.24Å | |
| N3 | C4 | sing | 1.39Å | 1.35Å | Aromatic |
| N3 | C26 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | N9 | sing | 1.33Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.50Å | Aromatic |
| C5 | N7 | sing | 1.39Å | 1.34Å | Aromatic |
| C6 | O23 | doub | 1.22Å | 1.22Å | |
| N7 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N7 | C16 | sing | 1.46Å | 1.48Å | |
| C8 | N9 | doub | 1.32Å | 1.26Å | Aromatic |
| C8 | N10 | sing | 1.38Å | 1.35Å | |
| N10 | C11 | sing | 1.47Å | 1.50Å | |
| N10 | C15 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | N13 | sing | 1.47Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | C14 | sing | 1.47Å | 1.50Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| N13 | H132 | sing | 1.01Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.45Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.3° | 120.9° |
| C2 | N1 | C24 | 118.6° | 119.5° |
| N1 | C2 | N3 | 118.5° | 121.6° |
| N1 | C2 | O25 | 121.3° | 119.1° |
| C6 | N1 | C24 | 118.1° | 119.5° |
| N1 | C6 | C5 | 116.0° | 119.3° |
| N1 | C6 | O23 | 124.4° | 120.3° |
| N1 | C24 | H241 | 109.5° | 109.5° |
| N1 | C24 | H242 | 109.5° | 109.5° |
| N1 | C24 | H243 | 109.5° | 109.5° |
| N3 | C2 | O25 | 120.2° | 119.2° |
| C2 | N3 | C4 | 119.1° | 120.0° |
| C2 | N3 | C26 | 121.9° | 120.0° |
| C4 | N3 | C26 | 119.0° | 120.0° |
| N3 | C4 | C5 | 126.6° | 118.8° |
| N3 | C4 | N9 | 129.6° | 133.6° |
| N3 | C26 | H261 | 109.5° | 109.5° |
| N3 | C26 | H262 | 109.4° | 109.5° |
| N3 | C26 | H263 | 109.5° | 109.5° |
| C5 | C4 | N9 | 103.7° | 107.5° |
| C4 | C5 | C6 | 116.5° | 119.2° |
| C4 | C5 | N7 | 108.8° | 106.4° |
| C4 | N9 | C8 | 109.4° | 110.0° |
| C6 | C5 | N7 | 134.7° | 134.4° |
| C5 | C6 | O23 | 119.5° | 120.4° |
| C5 | N7 | C8 | 108.4° | 106.7° |
| C5 | N7 | C16 | 125.5° | 126.7° |
| C8 | N7 | C16 | 126.1° | 126.6° |
| N7 | C8 | N9 | 109.7° | 109.4° |
| N7 | C8 | N10 | 125.2° | 125.3° |
| N7 | C16 | C17 | 119.0° | 109.5° |
| N7 | C16 | H161 | 104.2° | 109.4° |
| N7 | C16 | H162 | 106.5° | 109.6° |
| N9 | C8 | N10 | 125.1° | 125.3° |
| C8 | N10 | C11 | 111.5° | 106.7° |
| C8 | N10 | C15 | 110.7° | 106.7° |
| C11 | N10 | C15 | 111.2° | 107.0° |
| N10 | C11 | C12 | 110.6° | 109.6° |
| N10 | C11 | H111 | 108.8° | 109.5° |
| N10 | C11 | H112 | 109.1° | 109.4° |
| N10 | C15 | C14 | 108.3° | 109.6° |
| N10 | C15 | H151 | 110.1° | 109.5° |
| N10 | C15 | H152 | 109.9° | 109.5° |
| C12 | C11 | H111 | 108.8° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.4° |
| C11 | C12 | N13 | 110.2° | 109.4° |
| C11 | C12 | H121 | 109.1° | 109.5° |
| C11 | C12 | H122 | 109.2° | 109.5° |
| H111 | C11 | H112 | 110.4° | 109.4° |
| N13 | C12 | H121 | 109.0° | 109.5° |
| N13 | C12 | H122 | 109.2° | 109.4° |
| C12 | N13 | C14 | 114.0° | 109.3° |
| C12 | N13 | H131 | 106.9° | 109.5° |
| C12 | N13 | H132 | 108.0° | 109.5° |
| H121 | C12 | H122 | 110.1° | 109.5° |
| C14 | N13 | H131 | 106.9° | 109.5° |
| C14 | N13 | H132 | 108.0° | 109.5° |
| N13 | C14 | C15 | 111.1° | 109.5° |
| N13 | C14 | H141 | 108.6° | 109.5° |
| N13 | C14 | H142 | 108.9° | 109.5° |
| H131 | N13 | H132 | 113.1° | 109.5° |
| C15 | C14 | H141 | 108.6° | 109.5° |
| C15 | C14 | H142 | 108.9° | 109.5° |
| C14 | C15 | H151 | 110.1° | 109.4° |
| C14 | C15 | H152 | 109.9° | 109.5° |
| H141 | C14 | H142 | 110.8° | 109.4° |
| H151 | C15 | H152 | 108.5° | 109.4° |
| C17 | C16 | H161 | 104.2° | 109.4° |
| C17 | C16 | H162 | 106.4° | 109.5° |
| C16 | C17 | C18 | 119.5° | 120.0° |
| C16 | C17 | C22 | 120.7° | 120.0° |
| H161 | C16 | H162 | 117.2° | 109.4° |
| C18 | C17 | C22 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C17 | C22 | C21 | 120.2° | 120.0° |
| C17 | C22 | H22 | 119.9° | 120.0° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.7° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C21 | C20 | H20 | 119.7° | 120.0° |
| C20 | C21 | C22 | 119.6° | 120.0° |
| C20 | C21 | H21 | 120.2° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.4° |
| H242 | C24 | H243 | 109.4° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C24 | 179.8° | 179.7° |
| N1 | C2 | N3 | O25 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| N1 | C2 | N3 | C26 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.5° |
| C2 | N1 | C6 | O23 | 179.9° | 179.6° |
| C2 | N1 | C24 | H241 | 17.1° | 0.0° |
| C2 | N1 | C24 | H242 | 102.9° | 120.0° |
| C2 | N1 | C24 | H243 | 137.1° | 120.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.3° |
| C6 | N1 | C2 | O25 | 179.8° | 179.7° |
| N1 | C6 | C5 | C4 | 0.1° | 0.5° |
| N1 | C6 | C5 | O23 | 180.0° | 179.9° |
| N1 | C6 | C5 | N7 | 179.7° | 179.8° |
| C6 | N1 | C24 | H241 | 163.1° | 179.7° |
| C6 | N1 | C24 | H242 | 76.9° | 60.3° |
| C6 | N1 | C24 | H243 | 43.1° | 59.7° |
| C24 | N1 | C2 | N3 | 179.8° | 180.0° |
| C24 | N1 | C2 | O25 | 0.4° | 0.0° |
| C24 | N1 | C6 | C5 | 179.9° | 179.8° |
| C24 | N1 | C6 | O23 | 0.1° | 0.1° |
| N1 | C24 | H241 | H242 | 120.0° | 120.1° |
| N1 | C24 | H241 | H243 | 120.0° | 120.0° |
| N1 | C24 | H242 | H243 | 120.0° | 120.0° |
| C2 | N3 | C4 | C26 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| C2 | N3 | C26 | H261 | 71.5° | 0.0° |
| C2 | N3 | C26 | H262 | 168.5° | 120.0° |
| C2 | N3 | C26 | H263 | 48.5° | 120.0° |
| O25 | C2 | N3 | C4 | 179.8° | 180.0° |
| O25 | C2 | N3 | C26 | 0.3° | 0.0° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.3° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| C4 | N3 | C26 | H261 | 108.6° | 179.9° |
| C4 | N3 | C26 | H262 | 11.3° | 60.0° |
| C4 | N3 | C26 | H263 | 131.3° | 60.0° |
| C26 | N3 | C4 | C5 | 180.0° | 180.0° |
| C26 | N3 | C4 | N9 | 0.2° | 0.0° |
| N3 | C26 | H261 | H262 | 120.0° | 120.0° |
| N3 | C26 | H261 | H263 | 120.0° | 120.0° |
| N3 | C26 | H262 | H263 | 120.0° | 120.0° |
| C4 | C5 | C6 | N7 | 179.6° | 179.7° |
| C4 | C5 | C6 | O23 | 179.8° | 179.6° |
| C4 | C5 | N7 | C8 | 0.2° | 0.0° |
| C4 | C5 | N7 | C16 | 178.5° | 180.0° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| N9 | C4 | C5 | C6 | 180.0° | 179.7° |
| N9 | C4 | C5 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N10 | 179.4° | 180.0° |
| C6 | C5 | N7 | C8 | 179.9° | 179.7° |
| C6 | C5 | N7 | C16 | 1.2° | 0.3° |
| N7 | C5 | C6 | O23 | 0.2° | 0.1° |
| C5 | N7 | C8 | C16 | 178.7° | 180.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| C5 | N7 | C8 | N10 | 179.5° | 180.0° |
| C5 | N7 | C16 | C17 | 82.8° | 95.3° |
| C5 | N7 | C16 | H161 | 32.7° | 24.7° |
| C5 | N7 | C16 | H162 | 157.2° | 144.7° |
| N7 | C8 | N9 | N10 | 179.4° | 180.0° |
| N7 | C8 | N10 | C11 | 155.4° | 143.8° |
| N7 | C8 | N10 | C15 | 80.3° | 102.1° |
| C8 | N7 | C16 | C17 | 98.7° | 84.8° |
| C8 | N7 | C16 | H161 | 145.8° | 155.3° |
| C8 | N7 | C16 | H162 | 21.2° | 35.3° |
| C16 | N7 | C8 | N9 | 178.6° | 180.0° |
| C16 | N7 | C8 | N10 | 0.8° | 0.0° |
| N7 | C16 | C17 | H161 | 115.5° | 119.9° |
| N7 | C16 | C17 | H162 | 120.0° | 120.1° |
| N7 | C16 | H161 | H162 | 117.3° | 120.1° |
| N7 | C16 | C17 | C18 | 172.1° | 90.3° |
| N7 | C16 | C17 | C22 | 7.9° | 89.9° |
| N9 | C8 | N10 | C11 | 24.0° | 36.3° |
| N9 | C8 | N10 | C15 | 100.4° | 77.8° |
| C8 | N10 | C11 | C15 | 124.1° | 113.9° |
| C8 | N10 | C11 | C12 | 168.1° | 176.5° |
| C8 | N10 | C11 | H111 | 72.4° | 56.4° |
| C8 | N10 | C11 | H112 | 48.1° | 63.5° |
| C8 | N10 | C15 | C14 | 166.6° | 176.5° |
| C8 | N10 | C15 | H151 | 72.9° | 63.5° |
| C8 | N10 | C15 | H152 | 46.6° | 56.4° |
| N10 | C11 | C12 | H111 | 119.5° | 120.1° |
| N10 | C11 | C12 | H112 | 120.0° | 120.0° |
| N10 | C11 | H111 | H112 | 119.7° | 119.9° |
| N10 | C11 | C12 | N13 | 18.8° | 61.5° |
| N10 | C11 | C12 | H121 | 138.5° | 178.5° |
| N10 | C11 | C12 | H122 | 101.2° | 58.5° |
| C11 | N10 | C15 | C14 | 68.8° | 62.6° |
| C11 | N10 | C15 | H151 | 51.7° | 177.4° |
| C11 | N10 | C15 | H152 | 171.2° | 57.5° |
| C15 | N10 | C11 | C12 | 44.0° | 62.6° |
| C15 | N10 | C11 | H111 | 163.5° | 57.5° |
| C15 | N10 | C11 | H112 | 76.1° | 177.4° |
| N10 | C15 | C14 | N13 | 26.7° | 61.5° |
| N10 | C15 | C14 | H151 | 120.5° | 120.0° |
| N10 | C15 | C14 | H152 | 120.0° | 120.1° |
| N10 | C15 | C14 | H141 | 92.6° | 178.5° |
| N10 | C15 | C14 | H142 | 146.7° | 58.6° |
| N10 | C15 | H151 | H152 | 120.3° | 119.9° |
| C12 | C11 | H111 | H112 | 119.7° | 119.9° |
| C11 | C12 | N13 | H121 | 119.7° | 120.0° |
| C11 | C12 | N13 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 119.8° | 120.0° |
| C11 | C12 | N13 | C14 | 60.9° | 58.6° |
| C11 | C12 | N13 | H131 | 57.1° | 61.3° |
| C11 | C12 | N13 | H132 | 179.1° | 178.6° |
| H111 | C11 | C12 | N13 | 100.7° | 58.6° |
| H111 | C11 | C12 | H121 | 19.0° | 61.4° |
| H111 | C11 | C12 | H122 | 139.3° | 178.5° |
| H112 | C11 | C12 | N13 | 138.8° | 178.5° |
| H112 | C11 | C12 | H121 | 101.5° | 58.5° |
| H112 | C11 | C12 | H122 | 18.8° | 61.5° |
| N13 | C12 | H121 | H122 | 119.8° | 120.0° |
| C12 | N13 | C14 | H131 | 118.0° | 119.9° |
| C12 | N13 | C14 | H132 | 120.0° | 120.0° |
| C12 | N13 | H131 | H132 | 118.7° | 120.0° |
| C12 | N13 | C14 | C15 | 36.2° | 58.6° |
| C12 | N13 | C14 | H141 | 155.5° | 178.6° |
| C12 | N13 | C14 | H142 | 83.8° | 61.4° |
| H121 | C12 | N13 | C14 | 179.4° | 178.7° |
| H121 | C12 | N13 | H131 | 62.6° | 58.7° |
| H121 | C12 | N13 | H132 | 59.4° | 61.3° |
| H122 | C12 | N13 | C14 | 59.1° | 61.4° |
| H122 | C12 | N13 | H131 | 177.1° | 178.7° |
| H122 | C12 | N13 | H132 | 60.9° | 58.6° |
| C14 | N13 | H131 | H132 | 118.8° | 120.1° |
| N13 | C14 | C15 | H141 | 119.3° | 120.0° |
| N13 | C14 | C15 | H142 | 120.0° | 120.1° |
| N13 | C14 | H141 | H142 | 119.6° | 120.0° |
| N13 | C14 | C15 | H151 | 93.8° | 178.5° |
| N13 | C14 | C15 | H152 | 146.7° | 58.6° |
| H131 | N13 | C14 | C15 | 81.8° | 61.3° |
| H131 | N13 | C14 | H141 | 37.5° | 58.7° |
| H131 | N13 | C14 | H142 | 158.2° | 178.7° |
| H132 | N13 | C14 | C15 | 156.2° | 178.6° |
| H132 | N13 | C14 | H141 | 84.5° | 61.4° |
| H132 | N13 | C14 | H142 | 36.2° | 58.5° |
| C15 | C14 | H141 | H142 | 119.5° | 120.0° |
| C14 | C15 | H151 | H152 | 120.3° | 119.9° |
| H141 | C14 | C15 | H151 | 146.9° | 58.5° |
| H141 | C14 | C15 | H152 | 27.4° | 61.4° |
| H142 | C14 | C15 | H151 | 26.3° | 61.5° |
| H142 | C14 | C15 | H152 | 93.3° | 178.6° |
| C17 | C16 | H161 | H162 | 117.3° | 120.0° |
| C16 | C17 | C18 | C22 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 179.8° | 179.8° |
| C16 | C17 | C18 | H18 | 0.1° | 0.1° |
| C16 | C17 | C22 | C21 | 179.9° | 180.0° |
| C16 | C17 | C22 | H22 | 0.1° | 0.0° |
| H161 | C16 | C17 | C18 | 72.4° | 149.8° |
| H161 | C16 | C17 | C22 | 107.6° | 30.0° |
| H162 | C16 | C17 | C18 | 52.1° | 29.8° |
| H162 | C16 | C17 | C22 | 127.9° | 150.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.4° |
| C17 | C18 | C19 | H19 | 180.0° | 179.7° |
| C18 | C17 | C22 | C21 | 0.1° | 0.2° |
| C18 | C17 | C22 | H22 | 179.9° | 179.8° |
| C22 | C17 | C18 | C19 | 0.2° | 0.4° |
| C22 | C17 | C18 | H18 | 179.8° | 179.9° |
| C17 | C22 | C21 | C20 | 0.1° | 0.0° |
| C17 | C22 | C21 | H22 | 180.0° | 180.0° |
| C17 | C22 | C21 | H21 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C18 | C19 | C20 | H20 | 179.8° | 179.8° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| H20 | C20 | C21 | C22 | 179.7° | 180.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H241 | C24 | H242 | H243 | 120.0° | 119.9° |
| H261 | C26 | H262 | H263 | 120.0° | 119.9° |
