666
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
C3 | C11 | sing | 1.51Å | 1.54Å | |
C4 | C5 | sing | 1.38Å | 1.48Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
C5 | I54 | sing | 2.10Å | 2.16Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.51Å | 1.54Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | C15 | doub | 1.35Å | 1.35Å | |
C12 | C19 | sing | 1.40Å | 1.58Å | |
C15 | C16 | sing | 1.51Å | 1.56Å | |
C15 | N26 | sing | 1.36Å | 1.49Å | |
C16 | C17 | sing | 1.53Å | 1.59Å | |
C16 | H161 | sing | 1.09Å | 1.12Å | |
C16 | H162 | sing | 1.09Å | 1.11Å | |
C17 | C18 | sing | 1.53Å | 1.71Å | |
C17 | H171 | sing | 1.09Å | 1.12Å | |
C17 | H172 | sing | 1.09Å | 1.11Å | |
C18 | C19 | sing | 1.51Å | 1.55Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C19 | O45 | doub | 1.22Å | 1.20Å | |
N26 | C27 | sing | 1.40Å | 1.35Å | |
N26 | H26 | sing | 0.97Å | 1.02Å | |
C27 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
C27 | C32 | sing | 1.39Å | 1.44Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.10Å | |
C29 | C30 | doub | 1.40Å | 1.43Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.10Å | |
C30 | C31 | sing | 1.40Å | 1.44Å | Aromatic |
C30 | C37 | sing | 1.47Å | 1.46Å | |
C31 | C32 | doub | 1.38Å | 1.44Å | Aromatic |
C31 | H31 | sing | 1.08Å | 1.10Å | |
C32 | H32 | sing | 1.08Å | 1.10Å | |
C37 | N38 | doub | 1.29Å | 1.38Å | |
C37 | C42 | sing | 1.51Å | 1.58Å | |
N38 | N39 | sing | 1.40Å | 1.27Å | |
N39 | C40 | sing | 1.35Å | 1.37Å | |
N39 | H39 | sing | 0.97Å | 1.02Å | |
C40 | C41 | sing | 1.51Å | 1.54Å | |
C40 | O46 | doub | 1.21Å | 1.18Å | |
C41 | C42 | sing | 1.53Å | 1.55Å | |
C41 | H411 | sing | 1.09Å | 1.11Å | |
C41 | H412 | sing | 1.09Å | 1.12Å | |
C42 | C47 | sing | 1.53Å | 1.57Å | |
C42 | H42 | sing | 1.09Å | 1.11Å | |
C47 | H471 | sing | 1.09Å | 1.12Å | |
C47 | H472 | sing | 1.09Å | 1.11Å | |
C47 | H473 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.2° | 120.0° |
C2 | C1 | H1 | 119.2° | 120.0° |
C1 | C2 | C3 | 121.2° | 120.0° |
C1 | C2 | H2 | 118.5° | 120.0° |
C6 | C1 | H1 | 120.6° | 120.0° |
C1 | C6 | C5 | 121.1° | 120.0° |
C1 | C6 | H6 | 120.1° | 120.0° |
C3 | C2 | H2 | 120.3° | 120.0° |
C2 | C3 | C4 | 117.8° | 120.0° |
C2 | C3 | C11 | 120.5° | 120.0° |
C4 | C3 | C11 | 121.6° | 120.0° |
C3 | C4 | C5 | 121.9° | 120.0° |
C3 | C4 | H4 | 118.1° | 120.0° |
C3 | C11 | C12 | 112.8° | 109.4° |
C3 | C11 | H111 | 111.0° | 109.5° |
C3 | C11 | H112 | 111.0° | 109.4° |
C5 | C4 | H4 | 120.1° | 120.1° |
C4 | C5 | C6 | 117.8° | 120.0° |
C4 | C5 | I54 | 121.4° | 120.0° |
C6 | C5 | I54 | 120.7° | 120.0° |
C5 | C6 | H6 | 118.8° | 120.0° |
C12 | C11 | H111 | 111.0° | 109.5° |
C12 | C11 | H112 | 111.0° | 109.5° |
C11 | C12 | C15 | 126.6° | 119.2° |
C11 | C12 | C19 | 104.3° | 119.2° |
H111 | C11 | H112 | 99.3° | 109.6° |
C15 | C12 | C19 | 114.3° | 121.6° |
C12 | C15 | C16 | 124.0° | 121.2° |
C12 | C15 | N26 | 112.9° | 119.4° |
C12 | C19 | C18 | 116.6° | 120.6° |
C12 | C19 | O45 | 124.5° | 119.7° |
C16 | C15 | N26 | 123.2° | 119.4° |
C15 | C16 | C17 | 111.5° | 109.3° |
C15 | C16 | H161 | 111.4° | 109.8° |
C15 | C16 | H162 | 111.4° | 109.3° |
C15 | N26 | C27 | 135.7° | 120.0° |
C15 | N26 | H26 | 103.2° | 120.0° |
C17 | C16 | H161 | 111.4° | 109.5° |
C17 | C16 | H162 | 111.4° | 109.4° |
C16 | C17 | C18 | 103.7° | 108.7° |
C16 | C17 | H171 | 114.4° | 109.8° |
C16 | C17 | H172 | 114.4° | 109.6° |
H161 | C16 | H162 | 98.9° | 109.5° |
C18 | C17 | H171 | 114.4° | 109.5° |
C18 | C17 | H172 | 114.4° | 109.5° |
C17 | C18 | C19 | 117.8° | 109.1° |
C17 | C18 | H181 | 109.2° | 109.5° |
C17 | C18 | H182 | 109.2° | 109.5° |
H171 | C17 | H172 | 96.1° | 109.7° |
C19 | C18 | H181 | 109.2° | 109.5° |
C19 | C18 | H182 | 109.2° | 109.5° |
C18 | C19 | O45 | 118.9° | 119.7° |
H181 | C18 | H182 | 100.9° | 109.7° |
C27 | N26 | H26 | 103.2° | 120.0° |
N26 | C27 | C28 | 122.7° | 120.0° |
N26 | C27 | C32 | 118.0° | 119.9° |
C28 | C27 | C32 | 119.3° | 120.1° |
C27 | C28 | C29 | 121.9° | 120.1° |
C27 | C28 | H28 | 120.2° | 119.9° |
C27 | C32 | C31 | 119.5° | 120.1° |
C27 | C32 | H32 | 120.2° | 120.0° |
C29 | C28 | H28 | 117.9° | 120.0° |
C28 | C29 | C30 | 119.9° | 120.0° |
C28 | C29 | H29 | 118.8° | 120.0° |
C30 | C29 | H29 | 121.3° | 120.0° |
C29 | C30 | C31 | 119.7° | 119.8° |
C29 | C30 | C37 | 118.3° | 120.1° |
C31 | C30 | C37 | 121.9° | 120.1° |
C30 | C31 | C32 | 119.6° | 119.9° |
C30 | C31 | H31 | 120.4° | 120.0° |
C30 | C37 | N38 | 121.0° | 119.4° |
C30 | C37 | C42 | 122.1° | 119.4° |
C32 | C31 | H31 | 120.0° | 120.1° |
C31 | C32 | H32 | 120.4° | 119.9° |
N38 | C37 | C42 | 116.7° | 121.2° |
C37 | N38 | N39 | 124.8° | 121.6° |
C37 | C42 | C41 | 110.2° | 109.7° |
C37 | C42 | C47 | 109.8° | 109.4° |
C37 | C42 | H42 | 109.0° | 109.4° |
N38 | N39 | C40 | 126.5° | 120.5° |
N38 | N39 | H39 | 112.3° | 119.8° |
C40 | N39 | H39 | 121.2° | 119.7° |
N39 | C40 | C41 | 115.5° | 119.7° |
N39 | C40 | O46 | 123.4° | 120.2° |
C41 | C40 | O46 | 121.1° | 120.1° |
C40 | C41 | C42 | 113.8° | 109.1° |
C40 | C41 | H411 | 110.6° | 109.6° |
C40 | C41 | H412 | 110.6° | 109.5° |
C42 | C41 | H411 | 110.6° | 109.5° |
C42 | C41 | H412 | 110.6° | 109.5° |
C41 | C42 | C47 | 110.3° | 109.4° |
C41 | C42 | H42 | 108.5° | 109.4° |
H411 | C41 | H412 | 99.7° | 109.6° |
C47 | C42 | H42 | 108.9° | 109.4° |
C42 | C47 | H471 | 112.1° | 109.5° |
C42 | C47 | H472 | 109.8° | 109.5° |
C42 | C47 | H473 | 112.1° | 109.5° |
H471 | C47 | H472 | 112.1° | 109.5° |
H471 | C47 | H473 | 98.3° | 109.5° |
H472 | C47 | H473 | 112.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.1° | 0.4° |
C1 | C2 | C3 | C11 | 179.9° | 180.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.1° |
C2 | C1 | C6 | H6 | 179.9° | 180.0° |
C6 | C1 | C2 | C3 | 0.1° | 0.1° |
C6 | C1 | C2 | H2 | 179.9° | 180.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.3° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | I54 | 179.8° | 180.0° |
H1 | C1 | C2 | C3 | 179.9° | 179.9° |
H1 | C1 | C2 | H2 | 0.1° | 0.1° |
H1 | C1 | C6 | C5 | 179.9° | 180.0° |
H1 | C1 | C6 | H6 | 0.1° | 0.0° |
C2 | C3 | C4 | C11 | 179.7° | 179.6° |
C2 | C3 | C4 | C5 | 0.2° | 0.6° |
C2 | C3 | C4 | H4 | 179.8° | 179.9° |
C2 | C3 | C11 | C12 | 39.2° | 90.1° |
C2 | C3 | C11 | H111 | 86.1° | 29.9° |
C2 | C3 | C11 | H112 | 164.5° | 150.0° |
H2 | C2 | C3 | C4 | 179.9° | 179.7° |
H2 | C2 | C3 | C11 | 0.1° | 0.1° |
C3 | C4 | C5 | H4 | 180.0° | 179.4° |
C3 | C4 | C5 | C6 | 0.1° | 0.6° |
C3 | C4 | C5 | I54 | 179.8° | 179.7° |
C4 | C3 | C11 | C12 | 141.1° | 90.3° |
C4 | C3 | C11 | H111 | 93.6° | 149.7° |
C4 | C3 | C11 | H112 | 15.8° | 29.6° |
C11 | C3 | C4 | C5 | 179.9° | 179.8° |
C11 | C3 | C4 | H4 | 0.1° | 0.3° |
C3 | C11 | C12 | H111 | 125.3° | 120.0° |
C3 | C11 | C12 | H112 | 125.3° | 119.9° |
C3 | C11 | H111 | H112 | 116.9° | 120.0° |
C3 | C11 | C12 | C15 | 82.5° | 95.0° |
C3 | C11 | C12 | C19 | 141.5° | 85.0° |
C4 | C5 | C6 | I54 | 179.7° | 179.7° |
C4 | C5 | C6 | H6 | 179.9° | 179.8° |
H4 | C4 | C5 | C6 | 179.9° | 180.0° |
H4 | C4 | C5 | I54 | 0.2° | 0.3° |
I54 | C5 | C6 | H6 | 0.2° | 0.0° |
C12 | C11 | H111 | H112 | 116.9° | 120.1° |
C11 | C12 | C15 | C19 | 132.3° | 180.0° |
C11 | C12 | C15 | C16 | 134.0° | 179.5° |
C11 | C12 | C15 | N26 | 46.3° | 0.2° |
C11 | C12 | C19 | C18 | 178.9° | 179.9° |
C11 | C12 | C19 | O45 | 0.6° | 0.1° |
H111 | C11 | C12 | C15 | 152.2° | 145.0° |
H111 | C11 | C12 | C19 | 16.2° | 35.0° |
H112 | C11 | C12 | C15 | 42.7° | 24.9° |
H112 | C11 | C12 | C19 | 93.2° | 155.1° |
C12 | C15 | C16 | N26 | 179.7° | 179.7° |
C12 | C15 | C16 | C17 | 48.5° | 30.1° |
C12 | C15 | C16 | H161 | 76.8° | 90.1° |
C12 | C15 | C16 | H162 | 173.7° | 149.8° |
C15 | C12 | C19 | C18 | 36.6° | 0.1° |
C15 | C12 | C19 | O45 | 142.8° | 179.9° |
C12 | C15 | N26 | C27 | 179.2° | 121.1° |
C12 | C15 | N26 | H26 | 54.0° | 58.8° |
C19 | C12 | C15 | C16 | 1.6° | 0.5° |
C19 | C12 | C15 | N26 | 178.6° | 179.8° |
C12 | C19 | C18 | C17 | 21.7° | 28.9° |
C12 | C19 | C18 | O45 | 179.5° | 180.0° |
C12 | C19 | C18 | H181 | 147.0° | 148.8° |
C12 | C19 | C18 | H182 | 103.5° | 90.9° |
C15 | C16 | C17 | H161 | 125.2° | 120.3° |
C15 | C16 | C17 | H162 | 125.3° | 119.6° |
C15 | C16 | H161 | H162 | 117.3° | 120.0° |
C15 | C16 | C17 | C18 | 55.0° | 57.7° |
C15 | C16 | C17 | H171 | 179.7° | 62.1° |
C15 | C16 | C17 | H172 | 70.2° | 177.4° |
C16 | C15 | N26 | C27 | 1.0° | 58.6° |
C16 | C15 | N26 | H26 | 126.3° | 121.5° |
N26 | C15 | C16 | C17 | 131.2° | 150.2° |
N26 | C15 | C16 | H161 | 103.5° | 89.6° |
N26 | C15 | C16 | H162 | 6.0° | 30.5° |
C15 | N26 | C27 | H26 | 125.3° | 179.9° |
C15 | N26 | C27 | C28 | 20.2° | 171.5° |
C15 | N26 | C27 | C32 | 160.9° | 8.5° |
C17 | C16 | H161 | H162 | 117.3° | 120.0° |
C16 | C17 | C18 | H171 | 125.3° | 120.0° |
C16 | C17 | C18 | H172 | 125.3° | 119.7° |
C16 | C17 | H171 | H172 | 120.3° | 120.5° |
C16 | C17 | C18 | C19 | 23.1° | 56.9° |
C16 | C17 | C18 | H181 | 102.2° | 176.8° |
C16 | C17 | C18 | H182 | 148.3° | 62.9° |
H161 | C16 | C17 | C18 | 70.2° | 62.7° |
H161 | C16 | C17 | H171 | 55.1° | 177.6° |
H161 | C16 | C17 | H172 | 164.5° | 57.0° |
H162 | C16 | C17 | C18 | 179.7° | 177.3° |
H162 | C16 | C17 | H171 | 54.4° | 57.5° |
H162 | C16 | C17 | H172 | 55.0° | 63.0° |
C18 | C17 | H171 | H172 | 120.3° | 120.3° |
C17 | C18 | C19 | H181 | 125.3° | 119.8° |
C17 | C18 | C19 | H182 | 125.3° | 119.9° |
C17 | C18 | H181 | H182 | 114.9° | 120.2° |
C17 | C18 | C19 | O45 | 157.8° | 151.1° |
H171 | C17 | C18 | C19 | 148.4° | 63.0° |
H171 | C17 | C18 | H181 | 23.1° | 56.8° |
H171 | C17 | C18 | H182 | 86.4° | 177.1° |
H172 | C17 | C18 | C19 | 102.2° | 176.6° |
H172 | C17 | C18 | H181 | 132.5° | 63.5° |
H172 | C17 | C18 | H182 | 23.1° | 56.8° |
C19 | C18 | H181 | H182 | 115.0° | 120.2° |
H181 | C18 | C19 | O45 | 32.5° | 31.3° |
H182 | C18 | C19 | O45 | 77.0° | 89.0° |
N26 | C27 | C28 | C32 | 178.9° | 180.0° |
N26 | C27 | C28 | C29 | 178.2° | 180.0° |
N26 | C27 | C28 | H28 | 1.8° | 0.0° |
N26 | C27 | C32 | C31 | 178.1° | 179.8° |
N26 | C27 | C32 | H32 | 1.9° | 0.0° |
H26 | N26 | C27 | C28 | 105.1° | 8.5° |
H26 | N26 | C27 | C32 | 73.8° | 171.5° |
C27 | C28 | C29 | H28 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 0.1° | 0.0° |
C27 | C28 | C29 | H29 | 179.9° | 180.0° |
C28 | C27 | C32 | C31 | 0.8° | 0.3° |
C28 | C27 | C32 | H32 | 179.2° | 180.0° |
C32 | C27 | C28 | C29 | 0.7° | 0.0° |
C32 | C27 | C28 | H28 | 179.3° | 180.0° |
C27 | C32 | C31 | C30 | 0.2° | 0.5° |
C27 | C32 | C31 | H32 | 180.0° | 179.8° |
C27 | C32 | C31 | H31 | 179.8° | 180.0° |
C28 | C29 | C30 | H29 | 180.0° | 180.0° |
C28 | C29 | C30 | C31 | 0.7° | 0.3° |
C28 | C29 | C30 | C37 | 176.8° | 180.0° |
H28 | C28 | C29 | C30 | 179.9° | 180.0° |
H28 | C28 | C29 | H29 | 0.1° | 0.0° |
C29 | C30 | C31 | C37 | 177.5° | 179.7° |
C29 | C30 | C31 | C32 | 0.6° | 0.6° |
C29 | C30 | C31 | H31 | 179.4° | 180.0° |
C29 | C30 | C37 | N38 | 174.1° | 0.0° |
C29 | C30 | C37 | C42 | 2.1° | 180.0° |
H29 | C29 | C30 | C31 | 179.2° | 179.7° |
H29 | C29 | C30 | C37 | 3.2° | 0.0° |
C30 | C31 | C32 | H31 | 180.0° | 179.5° |
C30 | C31 | C32 | H32 | 179.8° | 179.7° |
C31 | C30 | C37 | N38 | 3.4° | 179.7° |
C31 | C30 | C37 | C42 | 179.6° | 0.3° |
C37 | C30 | C31 | C32 | 176.9° | 179.7° |
C37 | C30 | C31 | H31 | 3.1° | 0.3° |
C30 | C37 | N38 | C42 | 176.4° | 180.0° |
C30 | C37 | N38 | N39 | 177.0° | 178.7° |
C30 | C37 | C42 | C41 | 156.6° | 146.7° |
C30 | C37 | C42 | C47 | 81.6° | 93.3° |
C30 | C37 | C42 | H42 | 37.6° | 26.6° |
H31 | C31 | C32 | H32 | 0.2° | 0.2° |
C37 | N38 | N39 | C40 | 14.5° | 15.2° |
C37 | N38 | N39 | H39 | 165.5° | 164.8° |
N38 | C37 | C42 | C41 | 27.0° | 33.3° |
N38 | C37 | C42 | C47 | 94.7° | 86.7° |
N38 | C37 | C42 | H42 | 146.0° | 153.4° |
C42 | C37 | N38 | N39 | 0.6° | 1.3° |
C37 | C42 | C41 | C40 | 39.4° | 47.0° |
C37 | C42 | C41 | C47 | 121.5° | 120.0° |
C37 | C42 | C41 | H42 | 119.3° | 120.1° |
C37 | C42 | C41 | H411 | 164.7° | 166.9° |
C37 | C42 | C41 | H412 | 85.8° | 72.9° |
C37 | C42 | C47 | H42 | 119.3° | 119.9° |
C37 | C42 | C47 | H471 | 54.7° | 60.1° |
C37 | C42 | C47 | H472 | 180.0° | 59.9° |
C37 | C42 | C47 | H473 | 54.8° | 179.9° |
N38 | N39 | C40 | H39 | 180.0° | 180.0° |
N38 | N39 | C40 | C41 | 0.8° | 4.2° |
N38 | N39 | C40 | O46 | 178.6° | 175.8° |
N39 | C40 | C41 | O46 | 179.5° | 180.0° |
N39 | C40 | C41 | C42 | 28.7° | 35.5° |
N39 | C40 | C41 | H411 | 154.0° | 155.4° |
N39 | C40 | C41 | H412 | 96.5° | 84.4° |
H39 | N39 | C40 | C41 | 179.2° | 175.8° |
H39 | N39 | C40 | O46 | 1.4° | 4.2° |
C40 | C41 | C42 | H411 | 125.3° | 119.9° |
C40 | C41 | C42 | H412 | 125.3° | 119.9° |
C40 | C41 | H411 | H412 | 116.5° | 120.2° |
C40 | C41 | C42 | C47 | 82.0° | 73.0° |
C40 | C41 | C42 | H42 | 158.7° | 167.1° |
O46 | C40 | C41 | C42 | 150.7° | 144.5° |
O46 | C40 | C41 | H411 | 25.4° | 24.6° |
O46 | C40 | C41 | H412 | 84.0° | 95.6° |
C42 | C41 | H411 | H412 | 116.5° | 120.2° |
C41 | C42 | C47 | H42 | 119.0° | 119.9° |
C41 | C42 | C47 | H471 | 176.4° | 60.1° |
C41 | C42 | C47 | H472 | 58.3° | 179.9° |
C41 | C42 | C47 | H473 | 66.9° | 59.9° |
H411 | C41 | C42 | C47 | 43.2° | 46.9° |
H411 | C41 | C42 | H42 | 76.0° | 73.0° |
H412 | C41 | C42 | C47 | 152.7° | 167.1° |
H412 | C41 | C42 | H42 | 33.5° | 47.2° |
C42 | C47 | H471 | H472 | 124.0° | 120.0° |
C42 | C47 | H471 | H473 | 118.0° | 120.0° |
C42 | C47 | H472 | H473 | 125.2° | 120.0° |
H42 | C42 | C47 | H471 | 64.6° | 180.0° |
H42 | C42 | C47 | H472 | 60.7° | 60.0° |
H42 | C42 | C47 | H473 | 174.1° | 60.0° |
H471 | C47 | H472 | H473 | 109.5° | 120.0° |