PJC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C5 | sing | 0.00Å | 1.53Å | |
C5 | C10 | doub | 0.00Å | 1.41Å | Aromatic |
C5 | C6 | sing | 0.00Å | 1.42Å | Aromatic |
C27 | C6 | sing | 0.00Å | 1.52Å | |
C6 | N7 | doub | 0.00Å | 1.35Å | Aromatic |
N9 | C8 | doub | 0.00Å | 1.36Å | Aromatic |
N7 | C8 | sing | 0.00Å | 1.36Å | Aromatic |
C8 | N12 | sing | 0.00Å | 1.37Å | |
C10 | N9 | sing | 0.00Å | 1.34Å | Aromatic |
C10 | H10 | sing | 0.00Å | 1.08Å | |
N12 | C23 | sing | 0.00Å | 1.47Å | |
N12 | C13 | sing | 0.00Å | 1.47Å | |
C13 | C16 | sing | 0.00Å | 1.56Å | |
C13 | H13 | sing | 0.00Å | 1.10Å | |
C13 | H13A | sing | 0.00Å | 1.10Å | |
C23 | C20 | sing | 0.00Å | 1.56Å | |
C20 | C19 | sing | 0.00Å | 1.52Å | |
C20 | H20 | sing | 0.00Å | 1.10Å | |
C20 | H20A | sing | 0.00Å | 1.10Å | |
C29 | C28 | sing | 0.00Å | 1.48Å | |
C27 | C28 | doub | 0.00Å | 1.35Å | |
C28 | C35 | sing | 0.00Å | 1.49Å | |
F1 | C2 | sing | 0.00Å | 1.36Å | |
F3 | C2 | sing | 0.00Å | 1.35Å | |
F4 | C2 | sing | 0.00Å | 1.36Å | |
C16 | C19 | sing | 0.00Å | 1.52Å | |
C16 | H16 | sing | 0.00Å | 1.10Å | |
C16 | H16A | sing | 0.00Å | 1.10Å | |
C19 | O26 | doub | 0.00Å | 1.21Å | |
C23 | H23 | sing | 0.00Å | 1.10Å | |
C23 | H23A | sing | 0.00Å | 1.10Å | |
C32 | C27 | sing | 0.00Å | 1.46Å | |
N30 | C29 | sing | 0.00Å | 1.34Å | |
C29 | O34 | doub | 0.00Å | 1.22Å | |
N30 | C32 | sing | 0.00Å | 1.34Å | |
N30 | HN30 | sing | 0.00Å | 1.00Å | |
O33 | C32 | doub | 0.00Å | 1.22Å | |
C35 | C41 | sing | 0.00Å | 1.51Å | |
C35 | C36 | doub | 0.00Å | 1.35Å | |
C36 | N38 | sing | 0.00Å | 1.31Å | |
C36 | H36 | sing | 0.00Å | 1.08Å | |
C40 | N38 | sing | 0.00Å | 1.34Å | |
C41 | C40 | doub | 0.00Å | 1.40Å | Aromatic |
C40 | C48 | sing | 0.00Å | 1.41Å | Aromatic |
C42 | C41 | sing | 0.00Å | 1.40Å | Aromatic |
C42 | C44 | doub | 0.00Å | 1.41Å | Aromatic |
C42 | H42 | sing | 0.00Å | 1.08Å | |
C44 | C46 | sing | 0.00Å | 1.42Å | Aromatic |
C44 | H44 | sing | 0.00Å | 1.08Å | |
C46 | C48 | doub | 0.00Å | 1.41Å | Aromatic |
C46 | H46 | sing | 0.00Å | 1.08Å | |
C48 | H48 | sing | 0.00Å | 1.08Å | |
N38 | HN38 | sing | 0.00Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C5 | C10 | 116.0° | 90.0° |
C2 | C5 | C6 | 125.7° | 90.0° |
C5 | C2 | F1 | 112.2° | 90.0° |
C5 | C2 | F3 | 111.6° | 90.0° |
C5 | C2 | F4 | 107.2° | 90.0° |
C10 | C5 | C6 | 117.8° | 90.0° |
C5 | C10 | N9 | 121.0° | 90.0° |
C5 | C10 | H10 | 119.5° | 90.0° |
C5 | C6 | C27 | 127.3° | 90.0° |
C5 | C6 | N7 | 117.2° | 90.0° |
C27 | C6 | N7 | 115.3° | 90.0° |
C6 | C27 | C28 | 128.1° | 90.0° |
C6 | C27 | C32 | 124.8° | 90.0° |
C6 | N7 | C8 | 124.5° | 90.0° |
N9 | C8 | N7 | 118.1° | 90.0° |
N9 | C8 | N12 | 121.7° | 90.0° |
C8 | N9 | C10 | 121.0° | 90.0° |
N7 | C8 | N12 | 119.3° | 90.0° |
C8 | N12 | C23 | 121.8° | 90.0° |
C8 | N12 | C13 | 121.3° | 90.0° |
N9 | C10 | H10 | 119.5° | 90.0° |
C23 | N12 | C13 | 115.9° | 90.0° |
N12 | C23 | C20 | 105.3° | 90.0° |
N12 | C23 | H23 | 110.9° | 90.0° |
N12 | C23 | H23A | 110.9° | 90.0° |
N12 | C13 | C16 | 104.9° | 90.0° |
N12 | C13 | H13 | 111.0° | 90.0° |
N12 | C13 | H13A | 111.1° | 90.0° |
C16 | C13 | H13 | 111.0° | 90.0° |
C16 | C13 | H13A | 111.0° | 90.0° |
C13 | C16 | C19 | 110.7° | 90.0° |
C13 | C16 | H16 | 109.1° | 90.0° |
C13 | C16 | H16A | 109.1° | 90.0° |
H13 | C13 | H13A | 107.9° | 90.0° |
C23 | C20 | C19 | 110.3° | 90.0° |
C23 | C20 | H20 | 109.2° | 90.0° |
C23 | C20 | H20A | 109.2° | 90.0° |
C20 | C23 | H23 | 110.9° | 90.0° |
C20 | C23 | H23A | 110.9° | 90.0° |
C19 | C20 | H20 | 109.2° | 90.0° |
C19 | C20 | H20A | 109.2° | 90.0° |
C20 | C19 | C16 | 122.2° | 90.0° |
C20 | C19 | O26 | 119.2° | 90.0° |
H20 | C20 | H20A | 109.8° | 90.0° |
C29 | C28 | C27 | 104.9° | 90.0° |
C29 | C28 | C35 | 123.6° | 90.0° |
C28 | C29 | N30 | 110.6° | 90.0° |
C28 | C29 | O34 | 124.6° | 90.0° |
C27 | C28 | C35 | 130.5° | 90.0° |
C28 | C27 | C32 | 106.9° | 90.0° |
C28 | C35 | C41 | 129.5° | 90.0° |
C28 | C35 | C36 | 124.9° | 90.0° |
F1 | C2 | F3 | 110.0° | 90.0° |
F1 | C2 | F4 | 110.2° | 90.0° |
F3 | C2 | F4 | 105.4° | 90.0° |
C19 | C16 | H16 | 109.1° | 90.0° |
C19 | C16 | H16A | 109.0° | 90.0° |
C16 | C19 | O26 | 118.6° | 90.0° |
H16 | C16 | H16A | 109.9° | 90.0° |
H23 | C23 | H23A | 108.0° | 90.0° |
C27 | C32 | N30 | 110.2° | 90.0° |
C27 | C32 | O33 | 123.5° | 90.0° |
N30 | C29 | O34 | 124.8° | 90.0° |
C29 | N30 | C32 | 107.1° | 90.0° |
C29 | N30 | HN30 | 126.5° | 90.0° |
C32 | N30 | HN30 | 126.4° | 90.0° |
N30 | C32 | O33 | 126.3° | 90.0° |
C41 | C35 | C36 | 105.5° | 90.0° |
C35 | C41 | C40 | 102.8° | 90.0° |
C35 | C41 | C42 | 136.5° | 90.0° |
C35 | C36 | N38 | 111.0° | 90.0° |
C35 | C36 | H36 | 124.5° | 90.0° |
N38 | C36 | H36 | 124.5° | 90.0° |
C36 | N38 | C40 | 111.2° | 90.0° |
C36 | N38 | HN38 | 124.4° | 90.0° |
N38 | C40 | C41 | 109.3° | 90.0° |
N38 | C40 | C48 | 127.4° | 90.0° |
C40 | N38 | HN38 | 124.4° | 90.0° |
C41 | C40 | C48 | 123.3° | 90.0° |
C40 | C41 | C42 | 120.6° | 90.0° |
C40 | C48 | C46 | 116.3° | 90.0° |
C40 | C48 | H48 | 121.9° | 90.0° |
C41 | C42 | C44 | 117.0° | 90.0° |
C41 | C42 | H42 | 121.5° | 90.0° |
C44 | C42 | H42 | 121.5° | 90.0° |
C42 | C44 | C46 | 122.0° | 90.0° |
C42 | C44 | H44 | 119.0° | 90.0° |
C46 | C44 | H44 | 119.0° | 90.0° |
C44 | C46 | C48 | 120.7° | 90.0° |
C44 | C46 | H46 | 119.7° | 90.0° |
C48 | C46 | H46 | 119.6° | 90.0° |
C46 | C48 | H48 | 121.9° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C5 | C10 | C6 | 172.9° | 90.0° |
C2 | C5 | C6 | C27 | 8.2° | 90.0° |
C2 | C5 | C6 | N7 | 177.0° | 90.0° |
C2 | C5 | C10 | N9 | 174.6° | 90.0° |
C2 | C5 | C10 | H10 | 5.3° | 90.0° |
C5 | C2 | F1 | F3 | 124.8° | 90.0° |
C5 | C2 | F1 | F4 | 119.4° | 90.0° |
C5 | C2 | F3 | F4 | 116.0° | 90.0° |
C10 | C5 | C6 | C27 | 179.7° | 90.0° |
C10 | C5 | C6 | N7 | 4.9° | 90.0° |
C5 | C10 | N9 | C8 | 4.3° | 90.0° |
C5 | C10 | N9 | H10 | 180.0° | 90.0° |
C10 | C5 | C2 | F1 | 84.0° | 90.0° |
C10 | C5 | C2 | F3 | 152.1° | 90.0° |
C10 | C5 | C2 | F4 | 37.2° | 90.0° |
C5 | C6 | C27 | N7 | 174.9° | 90.0° |
C5 | C6 | N7 | C8 | 2.3° | 90.0° |
C6 | C5 | C10 | N9 | 1.8° | 90.0° |
C6 | C5 | C10 | H10 | 178.2° | 90.0° |
C5 | C6 | C27 | C28 | 124.2° | 90.0° |
C6 | C5 | C2 | F1 | 103.8° | 90.0° |
C6 | C5 | C2 | F3 | 20.1° | 90.0° |
C6 | C5 | C2 | F4 | 135.0° | 90.0° |
C5 | C6 | C27 | C32 | 51.1° | 90.0° |
C27 | C6 | N7 | C8 | 177.7° | 90.0° |
C6 | C27 | C28 | C29 | 178.5° | 90.0° |
C6 | C27 | C28 | C32 | 176.0° | 90.0° |
C6 | C27 | C28 | C35 | 10.1° | 90.0° |
C6 | C27 | C32 | N30 | 179.8° | 90.0° |
C6 | C27 | C32 | O33 | 1.0° | 90.0° |
C6 | N7 | C8 | N9 | 3.7° | 90.0° |
C6 | N7 | C8 | N12 | 173.1° | 90.0° |
N7 | C6 | C27 | C28 | 60.9° | 90.0° |
N7 | C6 | C27 | C32 | 123.8° | 90.0° |
N9 | C8 | N7 | N12 | 169.4° | 90.0° |
C8 | N9 | C10 | H10 | 175.7° | 90.0° |
N9 | C8 | N12 | C23 | 8.6° | 90.0° |
N9 | C8 | N12 | C13 | 176.8° | 90.0° |
N7 | C8 | N9 | C10 | 7.0° | 90.0° |
N7 | C8 | N12 | C23 | 160.5° | 90.0° |
N7 | C8 | N12 | C13 | 7.7° | 90.0° |
N12 | C8 | N9 | C10 | 176.1° | 90.0° |
C8 | N12 | C23 | C13 | 168.8° | 90.0° |
C8 | N12 | C13 | C16 | 97.8° | 90.0° |
C8 | N12 | C13 | H13 | 22.2° | 90.0° |
C8 | N12 | C13 | H13A | 142.2° | 90.0° |
C8 | N12 | C23 | C20 | 97.6° | 90.0° |
C8 | N12 | C23 | H23 | 142.4° | 90.0° |
C8 | N12 | C23 | H23A | 22.4° | 90.0° |
C23 | N12 | C13 | C16 | 71.1° | 90.0° |
C23 | N12 | C13 | H13 | 168.9° | 90.0° |
C23 | N12 | C13 | H13A | 48.9° | 90.0° |
N12 | C23 | C20 | H23 | 120.0° | 90.0° |
N12 | C23 | C20 | H23A | 120.0° | 90.0° |
N12 | C23 | C20 | C19 | 47.0° | 90.0° |
N12 | C23 | C20 | H20 | 167.0° | 90.0° |
N12 | C23 | C20 | H20A | 73.0° | 90.0° |
N12 | C23 | H23 | H23A | 121.7° | 90.0° |
N12 | C13 | C16 | H13 | 120.0° | 90.0° |
N12 | C13 | C16 | H13A | 120.0° | 90.0° |
N12 | C13 | H13 | H13A | 121.9° | 90.0° |
C13 | N12 | C23 | C20 | 71.2° | 90.0° |
N12 | C13 | C16 | C19 | 47.2° | 90.0° |
N12 | C13 | C16 | H16 | 72.7° | 90.0° |
N12 | C13 | C16 | H16A | 167.2° | 90.0° |
C13 | N12 | C23 | H23 | 48.8° | 90.0° |
C13 | N12 | C23 | H23A | 168.8° | 90.0° |
C16 | C13 | H13 | H13A | 121.8° | 90.0° |
C13 | C16 | C19 | C20 | 37.1° | 90.0° |
C13 | C16 | C19 | H16 | 120.0° | 90.0° |
C13 | C16 | C19 | H16A | 120.0° | 90.0° |
C13 | C16 | H16 | H16A | 119.5° | 90.0° |
C13 | C16 | C19 | O26 | 142.2° | 90.0° |
H13 | C13 | C16 | C19 | 167.2° | 90.0° |
H13 | C13 | C16 | H16 | 47.2° | 90.0° |
H13 | C13 | C16 | H16A | 72.8° | 90.0° |
H13A | C13 | C16 | C19 | 72.8° | 90.0° |
H13A | C13 | C16 | H16 | 167.2° | 90.0° |
H13A | C13 | C16 | H16A | 47.2° | 90.0° |
C23 | C20 | C19 | H20 | 120.0° | 90.0° |
C23 | C20 | C19 | H20A | 120.0° | 90.0° |
C23 | C20 | H20 | H20A | 119.6° | 90.0° |
C23 | C20 | C19 | C16 | 36.9° | 90.0° |
C23 | C20 | C19 | O26 | 142.4° | 90.0° |
C20 | C23 | H23 | H23A | 121.7° | 90.0° |
C19 | C20 | H20 | H20A | 119.7° | 90.0° |
C20 | C19 | C16 | O26 | 179.3° | 90.0° |
C20 | C19 | C16 | H16 | 82.9° | 90.0° |
C20 | C19 | C16 | H16A | 157.1° | 90.0° |
C19 | C20 | C23 | H23 | 73.0° | 90.0° |
C19 | C20 | C23 | H23A | 167.0° | 90.0° |
H20 | C20 | C19 | C16 | 156.9° | 90.0° |
H20 | C20 | C19 | O26 | 22.4° | 90.0° |
H20 | C20 | C23 | H23 | 47.0° | 90.0° |
H20 | C20 | C23 | H23A | 73.0° | 90.0° |
H20A | C20 | C19 | C16 | 83.1° | 90.0° |
H20A | C20 | C19 | O26 | 97.6° | 90.0° |
H20A | C20 | C23 | H23 | 167.0° | 90.0° |
H20A | C20 | C23 | H23A | 47.0° | 90.0° |
C29 | C28 | C27 | C35 | 168.4° | 90.0° |
C29 | C28 | C27 | C32 | 5.5° | 90.0° |
C28 | C29 | N30 | O34 | 177.7° | 90.0° |
C28 | C29 | N30 | C32 | 3.1° | 90.0° |
C28 | C29 | N30 | HN30 | 176.9° | 90.0° |
C29 | C28 | C35 | C41 | 158.3° | 90.0° |
C29 | C28 | C35 | C36 | 18.9° | 90.0° |
C27 | C28 | C29 | N30 | 5.6° | 90.0° |
C27 | C28 | C29 | O34 | 176.7° | 90.0° |
C28 | C27 | C32 | N30 | 4.1° | 90.0° |
C28 | C27 | C32 | O33 | 177.1° | 90.0° |
C27 | C28 | C35 | C41 | 35.2° | 90.0° |
C27 | C28 | C35 | C36 | 147.6° | 90.0° |
C35 | C28 | C27 | C32 | 173.9° | 90.0° |
C35 | C28 | C29 | N30 | 175.0° | 90.0° |
C35 | C28 | C29 | O34 | 7.2° | 90.0° |
C28 | C35 | C41 | C36 | 177.7° | 90.0° |
C28 | C35 | C36 | N38 | 179.2° | 90.0° |
C28 | C35 | C36 | H36 | 0.9° | 90.0° |
C28 | C35 | C41 | C40 | 179.5° | 90.0° |
C28 | C35 | C41 | C42 | 0.9° | 90.0° |
F1 | C2 | F3 | F4 | 118.8° | 90.0° |
C19 | C16 | H16 | H16A | 119.5° | 90.0° |
H16 | C16 | C19 | O26 | 97.8° | 90.0° |
H16A | C16 | C19 | O26 | 22.2° | 90.0° |
C27 | C32 | N30 | C29 | 0.5° | 90.0° |
C27 | C32 | N30 | O33 | 178.8° | 90.0° |
C27 | C32 | N30 | HN30 | 179.5° | 90.0° |
C29 | N30 | C32 | HN30 | 180.0° | 90.0° |
C29 | N30 | C32 | O33 | 179.3° | 90.0° |
O34 | C29 | N30 | C32 | 179.2° | 90.0° |
O34 | C29 | N30 | HN30 | 0.8° | 90.0° |
HN30 | N30 | C32 | O33 | 0.7° | 90.0° |
C41 | C35 | C36 | N38 | 3.0° | 90.0° |
C41 | C35 | C36 | H36 | 177.0° | 90.0° |
C35 | C41 | C40 | N38 | 1.8° | 90.0° |
C35 | C41 | C40 | C42 | 179.7° | 90.0° |
C35 | C41 | C40 | C48 | 177.9° | 90.0° |
C35 | C41 | C42 | C44 | 177.2° | 90.0° |
C35 | C41 | C42 | H42 | 2.7° | 90.0° |
C35 | C36 | N38 | H36 | 180.0° | 90.0° |
C35 | C36 | N38 | C40 | 2.0° | 90.0° |
C36 | C35 | C41 | C40 | 2.8° | 90.0° |
C36 | C35 | C41 | C42 | 176.8° | 90.0° |
C35 | C36 | N38 | HN38 | 178.0° | 90.0° |
C36 | N38 | C40 | HN38 | 180.0° | 90.0° |
C36 | N38 | C40 | C41 | 0.0° | 90.0° |
C36 | N38 | C40 | C48 | 179.6° | 90.0° |
H36 | C36 | N38 | C40 | 178.0° | 90.0° |
H36 | C36 | N38 | HN38 | 2.0° | 90.0° |
N38 | C40 | C41 | C48 | 179.7° | 90.0° |
N38 | C40 | C41 | C42 | 178.0° | 90.0° |
N38 | C40 | C48 | C46 | 179.4° | 90.0° |
N38 | C40 | C48 | H48 | 0.7° | 90.0° |
C40 | C41 | C42 | C44 | 3.2° | 90.0° |
C40 | C41 | C42 | H42 | 176.9° | 90.0° |
C41 | C40 | C48 | C46 | 0.3° | 90.0° |
C41 | C40 | C48 | H48 | 179.7° | 90.0° |
C41 | C40 | N38 | HN38 | 180.0° | 90.0° |
C48 | C40 | C41 | C42 | 2.4° | 90.0° |
C40 | C48 | C46 | C44 | 1.9° | 90.0° |
C40 | C48 | C46 | H48 | 180.0° | 90.0° |
C40 | C48 | C46 | H46 | 178.1° | 90.0° |
C48 | C40 | N38 | HN38 | 0.4° | 90.0° |
C41 | C42 | C44 | H42 | 180.0° | 90.0° |
C41 | C42 | C44 | C46 | 1.5° | 90.0° |
C41 | C42 | C44 | H44 | 178.5° | 90.0° |
C42 | C44 | C46 | H44 | 180.0° | 90.0° |
C42 | C44 | C46 | C48 | 1.1° | 90.0° |
C42 | C44 | C46 | H46 | 178.9° | 90.0° |
H42 | C42 | C44 | C46 | 178.5° | 90.0° |
H42 | C42 | C44 | H44 | 1.5° | 90.0° |
C44 | C46 | C48 | H46 | 180.0° | 90.0° |
C44 | C46 | C48 | H48 | 178.1° | 90.0° |
H44 | C44 | C46 | C48 | 178.9° | 90.0° |
H44 | C44 | C46 | H46 | 1.1° | 90.0° |
H46 | C46 | C48 | H48 | 2.0° | 90.0° |