Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.09Å | |
C3 | C4 | sing | 1.39Å | 1.51Å | Aromatic |
C3 | C12 | sing | 1.51Å | 1.51Å | |
C4 | N2 | sing | 1.39Å | 1.42Å | |
C4 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
N2 | C5 | sing | 1.32Å | 1.40Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C5 | O1 | doub | 1.22Å | 1.22Å | |
C5 | C6 | sing | 1.46Å | 1.51Å | |
C6 | C7 | doub | 1.40Å | 1.51Å | Aromatic |
C6 | C10 | sing | 1.40Å | 1.36Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.09Å | |
C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.09Å | |
C9 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
N3 | C10 | doub | 1.32Å | 1.42Å | Aromatic |
C10 | N4 | sing | 1.38Å | 1.42Å | |
N4 | C11 | sing | 1.39Å | 1.42Å | |
N4 | C13 | sing | 1.47Å | 1.49Å | |
C11 | N1 | sing | 1.33Å | 1.42Å | Aromatic |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H123 | sing | 1.09Å | 1.10Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C15 | sing | 1.53Å | 1.52Å | |
C13 | H13 | sing | 1.09Å | 1.09Å | |
C14 | C15 | sing | 1.53Å | 1.50Å | |
C14 | H141 | sing | 1.09Å | 1.09Å | |
C14 | H142 | sing | 1.09Å | 1.09Å | |
C15 | H151 | sing | 1.09Å | 1.09Å | |
C15 | H152 | sing | 1.09Å | 1.09Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N1 | 120.5° | 120.9° |
C2 | C1 | H1 | 122.3° | 119.5° |
C1 | C2 | C3 | 118.3° | 119.2° |
C1 | C2 | H2 | 120.0° | 120.4° |
N1 | C1 | H1 | 117.3° | 119.6° |
C1 | N1 | C11 | 124.0° | 121.9° |
C3 | C2 | H2 | 121.7° | 120.4° |
C2 | C3 | C4 | 120.2° | 118.6° |
C2 | C3 | C12 | 119.2° | 120.7° |
C4 | C3 | C12 | 120.3° | 120.7° |
C3 | C4 | N2 | 118.0° | 119.2° |
C3 | C4 | C11 | 117.8° | 119.1° |
C3 | C12 | H121 | 116.1° | 109.4° |
C3 | C12 | H122 | 109.1° | 109.5° |
C3 | C12 | H123 | 109.3° | 109.5° |
N2 | C4 | C11 | 124.1° | 121.7° |
C4 | N2 | C5 | 129.1° | 126.6° |
C4 | N2 | HN2 | 116.4° | 116.8° |
C4 | C11 | N4 | 123.7° | 120.9° |
C4 | C11 | N1 | 119.0° | 120.2° |
C5 | N2 | HN2 | 113.9° | 116.6° |
N2 | C5 | O1 | 120.8° | 117.1° |
N2 | C5 | C6 | 119.4° | 125.7° |
O1 | C5 | C6 | 119.7° | 117.2° |
C5 | C6 | C7 | 117.1° | 120.0° |
C5 | C6 | C10 | 126.0° | 121.2° |
C7 | C6 | C10 | 116.8° | 118.8° |
C6 | C7 | C8 | 121.5° | 118.4° |
C6 | C7 | H7 | 122.3° | 120.8° |
C6 | C10 | N3 | 119.9° | 120.3° |
C6 | C10 | N4 | 122.2° | 119.8° |
C8 | C7 | H7 | 116.2° | 120.8° |
C7 | C8 | C9 | 117.2° | 119.5° |
C7 | C8 | H8 | 122.7° | 120.2° |
C9 | C8 | H8 | 120.1° | 120.3° |
C8 | C9 | N3 | 120.6° | 121.2° |
C8 | C9 | H9 | 122.1° | 119.4° |
N3 | C9 | H9 | 117.3° | 119.5° |
C9 | N3 | C10 | 124.0° | 121.9° |
N3 | C10 | N4 | 117.9° | 119.9° |
C10 | N4 | C11 | 119.5° | 119.4° |
C10 | N4 | C13 | 116.5° | 120.3° |
C11 | N4 | C13 | 115.1° | 120.3° |
N4 | C11 | N1 | 117.3° | 118.8° |
N4 | C13 | C14 | 119.9° | 117.5° |
N4 | C13 | C15 | 116.1° | 117.5° |
N4 | C13 | H13 | 114.8° | 115.6° |
H121 | C12 | H122 | 107.0° | 109.4° |
H121 | C12 | H123 | 106.8° | 109.5° |
H122 | C12 | H123 | 108.4° | 109.5° |
C14 | C13 | C15 | 59.2° | 60.0° |
C14 | C13 | H13 | 117.4° | 117.5° |
C13 | C14 | C15 | 60.4° | 60.0° |
C13 | C14 | H141 | 117.6° | 117.5° |
C13 | C14 | H142 | 119.2° | 117.5° |
C15 | C13 | H13 | 118.2° | 117.5° |
C13 | C15 | C14 | 60.5° | 60.0° |
C13 | C15 | H151 | 116.7° | 117.5° |
C13 | C15 | H152 | 120.1° | 117.5° |
C15 | C14 | H141 | 118.1° | 117.5° |
C15 | C14 | H142 | 118.4° | 117.5° |
C14 | C15 | H151 | 117.0° | 117.5° |
C14 | C15 | H152 | 119.5° | 117.5° |
H141 | C14 | H142 | 113.4° | 115.6° |
H151 | C15 | H152 | 113.4° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N1 | H1 | 179.1° | 180.0° |
C1 | C2 | C3 | H2 | 179.5° | 180.0° |
C1 | C2 | C3 | C4 | 3.7° | 0.3° |
C1 | C2 | C3 | C12 | 177.9° | 180.0° |
C2 | C1 | N1 | C11 | 4.4° | 0.4° |
N1 | C1 | C2 | C3 | 0.1° | 1.0° |
N1 | C1 | C2 | H2 | 179.7° | 179.0° |
C1 | N1 | C11 | C4 | 4.5° | 0.9° |
C1 | N1 | C11 | N4 | 175.3° | 177.0° |
H1 | C1 | C2 | C3 | 178.9° | 179.0° |
H1 | C1 | C2 | H2 | 0.6° | 1.0° |
H1 | C1 | N1 | C11 | 174.7° | 179.6° |
C2 | C3 | C4 | C12 | 174.1° | 179.6° |
C2 | C3 | C4 | N2 | 179.5° | 177.6° |
C2 | C3 | C4 | C11 | 3.6° | 0.9° |
C2 | C3 | C12 | H121 | 154.8° | 90.1° |
C2 | C3 | C12 | H122 | 34.0° | 150.0° |
C2 | C3 | C12 | H123 | 84.4° | 30.0° |
H2 | C2 | C3 | C4 | 175.8° | 179.7° |
H2 | C2 | C3 | C12 | 1.6° | 0.1° |
C3 | C4 | N2 | C11 | 175.6° | 178.4° |
C3 | C4 | N2 | C5 | 150.1° | 140.6° |
C3 | C4 | N2 | HN2 | 19.7° | 39.0° |
C3 | C4 | C11 | N4 | 179.4° | 176.2° |
C3 | C4 | C11 | N1 | 0.4° | 1.5° |
C4 | C3 | C12 | H121 | 31.0° | 90.3° |
C4 | C3 | C12 | H122 | 151.9° | 29.6° |
C4 | C3 | C12 | H123 | 89.8° | 149.7° |
C12 | C3 | C4 | N2 | 6.4° | 2.8° |
C12 | C3 | C4 | C11 | 177.7° | 178.7° |
C3 | C12 | H121 | H122 | 121.9° | 119.9° |
C3 | C12 | H121 | H123 | 122.1° | 120.1° |
C3 | C12 | H122 | H123 | 118.9° | 120.1° |
C4 | N2 | C5 | HN2 | 170.0° | 179.6° |
C4 | N2 | C5 | O1 | 180.0° | 178.3° |
C4 | N2 | C5 | C6 | 2.9° | 1.8° |
N2 | C4 | C11 | N4 | 5.0° | 5.3° |
N2 | C4 | C11 | N1 | 175.3° | 176.9° |
C11 | C4 | N2 | C5 | 34.2° | 41.0° |
C11 | C4 | N2 | HN2 | 155.9° | 139.4° |
C4 | C11 | N4 | C10 | 53.4° | 61.1° |
C4 | C11 | N4 | N1 | 179.7° | 177.8° |
C4 | C11 | N4 | C13 | 160.6° | 118.8° |
N2 | C5 | O1 | C6 | 177.1° | 179.9° |
N2 | C5 | C6 | C7 | 144.5° | 142.8° |
N2 | C5 | C6 | C10 | 39.7° | 39.1° |
HN2 | N2 | C5 | O1 | 9.9° | 1.4° |
HN2 | N2 | C5 | C6 | 167.1° | 178.5° |
O1 | C5 | C6 | C7 | 32.6° | 37.3° |
O1 | C5 | C6 | C10 | 143.2° | 140.8° |
C5 | C6 | C7 | C10 | 176.1° | 178.2° |
C5 | C6 | C7 | C8 | 175.9° | 176.1° |
C5 | C6 | C7 | H7 | 4.3° | 3.9° |
C5 | C6 | C10 | N3 | 173.0° | 175.0° |
C5 | C6 | C10 | N4 | 7.6° | 5.6° |
C6 | C7 | C8 | H7 | 179.8° | 180.0° |
C6 | C7 | C8 | C9 | 1.8° | 0.1° |
C6 | C7 | C8 | H8 | 177.6° | 180.0° |
C7 | C6 | C10 | N3 | 2.8° | 3.2° |
C7 | C6 | C10 | N4 | 176.6° | 176.2° |
C10 | C6 | C7 | C8 | 0.3° | 2.1° |
C10 | C6 | C7 | H7 | 179.5° | 178.0° |
C6 | C10 | N3 | C9 | 3.5° | 2.1° |
C6 | C10 | N3 | N4 | 179.4° | 179.4° |
C6 | C10 | N4 | C11 | 52.9° | 59.3° |
C6 | C10 | N4 | C13 | 161.6° | 120.6° |
C7 | C8 | C9 | H8 | 179.4° | 179.9° |
C7 | C8 | C9 | N3 | 1.3° | 1.2° |
C7 | C8 | C9 | H9 | 179.6° | 178.8° |
H7 | C7 | C8 | C9 | 178.4° | 179.9° |
H7 | C7 | C8 | H8 | 2.2° | 0.0° |
C8 | C9 | N3 | H9 | 179.2° | 179.9° |
C8 | C9 | N3 | C10 | 1.3° | 0.1° |
H8 | C8 | C9 | N3 | 178.1° | 178.8° |
H8 | C8 | C9 | H9 | 1.0° | 1.1° |
C9 | N3 | C10 | N4 | 175.9° | 177.3° |
H9 | C9 | N3 | C10 | 177.9° | 180.0° |
N3 | C10 | N4 | C11 | 126.5° | 120.1° |
N3 | C10 | N4 | C13 | 19.0° | 60.0° |
C10 | N4 | C11 | C13 | 146.0° | 179.9° |
C10 | N4 | C11 | N1 | 126.4° | 116.7° |
C10 | N4 | C13 | C14 | 58.8° | 60.1° |
C10 | N4 | C13 | C15 | 126.7° | 8.5° |
C10 | N4 | C13 | H13 | 89.5° | 154.3° |
C11 | N4 | C13 | C14 | 154.1° | 120.1° |
C11 | N4 | C13 | C15 | 86.2° | 171.3° |
C11 | N4 | C13 | H13 | 57.5° | 25.6° |
C13 | N4 | C11 | N1 | 19.6° | 63.4° |
N4 | C13 | C14 | C15 | 104.4° | 107.5° |
N4 | C13 | C14 | H13 | 147.5° | 145.0° |
N4 | C13 | C15 | H13 | 142.5° | 145.0° |
N4 | C13 | C14 | H141 | 3.9° | 145.0° |
N4 | C13 | C14 | H142 | 147.6° | 0.0° |
N4 | C13 | C15 | H151 | 3.4° | 0.0° |
N4 | C13 | C15 | H152 | 140.3° | 145.0° |
H121 | C12 | H122 | H123 | 114.9° | 120.0° |
C14 | C13 | C15 | H13 | 106.8° | 107.5° |
C13 | C14 | C15 | H141 | 107.5° | 107.4° |
C13 | C14 | C15 | H142 | 109.3° | 107.4° |
C13 | C14 | H141 | H142 | 145.7° | 145.6° |
C14 | C13 | C15 | H151 | 107.4° | 107.5° |
C14 | C13 | C15 | H152 | 109.0° | 107.5° |
C13 | C15 | H151 | H152 | 146.0° | 145.7° |
H13 | C13 | C14 | H141 | 143.6° | 0.0° |
H13 | C13 | C14 | H142 | 0.0° | 145.0° |
H13 | C13 | C15 | H151 | 145.9° | 145.0° |
H13 | C13 | C15 | H152 | 2.2° | 0.0° |
C15 | C14 | H141 | H142 | 145.0° | 145.8° |
C14 | C15 | H151 | H152 | 145.3° | 145.7° |
H141 | C14 | C15 | H151 | 0.6° | 145.1° |
H141 | C14 | C15 | H152 | 142.5° | 0.1° |
H142 | C14 | C15 | H151 | 143.9° | 0.0° |
H142 | C14 | C15 | H152 | 0.7° | 145.1° |