JN7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C1 | sing | 1.52Å | 1.55Å | |
C1 | C2 | sing | 1.53Å | 1.56Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C2 | N3 | sing | 1.47Å | 1.45Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C4 | N3 | sing | 1.47Å | 1.48Å | |
N3 | C10 | sing | 1.35Å | 1.45Å | |
C5 | C4 | sing | 1.52Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C6 | C5 | doub | 1.34Å | 1.50Å | Aromatic |
S7 | C5 | sing | 1.75Å | 1.62Å | Aromatic |
C9 | C6 | sing | 1.45Å | 1.70Å | Aromatic |
C8 | S7 | sing | 1.70Å | 1.69Å | Aromatic |
N16 | C8 | sing | 1.39Å | 1.44Å | |
C9 | C8 | doub | 1.37Å | 1.48Å | Aromatic |
C15 | C9 | sing | 1.46Å | 1.50Å | |
O12 | C10 | sing | 1.35Å | 1.28Å | |
C10 | O11 | doub | 1.21Å | 1.27Å | |
O12 | C13 | sing | 1.36Å | 1.40Å | |
C13 | C14 | doub | 1.32Å | 1.51Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H14A | sing | 1.08Å | 1.08Å | |
O26 | C15 | doub | 1.22Å | 1.26Å | |
O25 | C15 | sing | 1.35Å | 1.26Å | |
N16 | C17 | sing | 1.35Å | 1.43Å | |
N16 | HN16 | sing | 0.97Å | 1.00Å | |
C18 | C17 | sing | 1.51Å | 1.49Å | |
C17 | O24 | doub | 1.21Å | 1.21Å | |
C19 | C18 | sing | 1.51Å | 1.49Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
S20 | C19 | sing | 1.76Å | 1.63Å | Aromatic |
C23 | C19 | doub | 1.33Å | 1.54Å | Aromatic |
C21 | S20 | sing | 1.76Å | 1.62Å | Aromatic |
C21 | C22 | doub | 1.33Å | 1.53Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | C23 | sing | 1.38Å | 1.64Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C27 | O25 | sing | 1.45Å | 1.37Å | |
C28 | C27 | sing | 1.54Å | 1.52Å | |
C31 | C27 | sing | 1.54Å | 1.51Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C28 | C29 | sing | 1.54Å | 1.54Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
C29 | C30 | sing | 1.55Å | 1.54Å | |
C29 | H29 | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å | |
C31 | C30 | sing | 1.55Å | 1.52Å | |
C30 | H30 | sing | 1.09Å | 1.10Å | |
C30 | H30A | sing | 1.09Å | 1.10Å | |
C31 | H31 | sing | 1.09Å | 1.10Å | |
C31 | H31A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C1 | C2 | 115.0° | 109.2° |
C6 | C1 | H1 | 107.7° | 109.5° |
C6 | C1 | H1A | 107.7° | 109.5° |
C1 | C6 | C5 | 121.0° | 123.8° |
C1 | C6 | C9 | 130.2° | 123.9° |
C2 | C1 | H1 | 107.7° | 109.6° |
C2 | C1 | H1A | 107.7° | 109.5° |
C1 | C2 | N3 | 116.2° | 108.8° |
C1 | C2 | H2 | 107.3° | 109.6° |
C1 | C2 | H2A | 107.3° | 109.5° |
H1 | C1 | H1A | 111.2° | 109.5° |
N3 | C2 | H2 | 107.3° | 109.6° |
N3 | C2 | H2A | 107.3° | 109.6° |
C2 | N3 | C4 | 120.9° | 117.9° |
C2 | N3 | C10 | 126.4° | 121.1° |
H2 | C2 | H2A | 111.6° | 109.6° |
C4 | N3 | C10 | 112.7° | 121.1° |
N3 | C4 | C5 | 111.6° | 107.7° |
N3 | C4 | H4 | 108.8° | 109.8° |
N3 | C4 | H4A | 108.8° | 109.8° |
N3 | C10 | O12 | 119.4° | 120.0° |
N3 | C10 | O11 | 118.5° | 120.0° |
C5 | C4 | H4 | 108.8° | 109.8° |
C5 | C4 | H4A | 108.8° | 109.9° |
C4 | C5 | C6 | 117.3° | 124.1° |
C4 | C5 | S7 | 134.0° | 124.9° |
H4 | C4 | H4A | 110.2° | 109.8° |
C6 | C5 | S7 | 108.6° | 111.0° |
C5 | C6 | C9 | 108.8° | 112.3° |
C5 | S7 | C8 | 106.5° | 92.7° |
C6 | C9 | C8 | 108.6° | 113.3° |
C6 | C9 | C15 | 125.5° | 123.3° |
S7 | C8 | N16 | 129.5° | 124.7° |
S7 | C8 | C9 | 107.6° | 110.7° |
N16 | C8 | C9 | 122.8° | 124.6° |
C8 | N16 | C17 | 119.8° | 120.0° |
C8 | N16 | HN16 | 120.1° | 120.0° |
C8 | C9 | C15 | 126.0° | 123.3° |
C9 | C15 | O26 | 120.7° | 120.0° |
C9 | C15 | O25 | 117.3° | 120.0° |
O12 | C10 | O11 | 120.7° | 120.0° |
C10 | O12 | C13 | 122.3° | 117.0° |
O12 | C13 | C14 | 121.4° | 120.0° |
O12 | C13 | H13 | 119.3° | 120.0° |
C14 | C13 | H13 | 119.3° | 120.0° |
C13 | C14 | H14 | 120.0° | 120.0° |
C13 | C14 | H14A | 120.0° | 120.0° |
H14 | C14 | H14A | 120.0° | 120.0° |
O26 | C15 | O25 | 121.1° | 120.0° |
C15 | O25 | C27 | 121.7° | 117.0° |
C17 | N16 | HN16 | 120.1° | 120.0° |
N16 | C17 | C18 | 117.5° | 120.0° |
N16 | C17 | O24 | 117.7° | 120.0° |
C18 | C17 | O24 | 120.9° | 120.0° |
C17 | C18 | C19 | 111.9° | 109.4° |
C17 | C18 | H18 | 108.7° | 109.5° |
C17 | C18 | H18A | 108.6° | 109.5° |
C19 | C18 | H18 | 108.7° | 109.5° |
C19 | C18 | H18A | 108.7° | 109.5° |
C18 | C19 | S20 | 125.9° | 125.2° |
C18 | C19 | C23 | 126.7° | 125.2° |
H18 | C18 | H18A | 110.3° | 109.5° |
S20 | C19 | C23 | 107.1° | 109.6° |
C19 | S20 | C21 | 108.1° | 91.0° |
C19 | C23 | C22 | 107.9° | 114.9° |
C19 | C23 | H23 | 126.0° | 122.5° |
S20 | C21 | C22 | 107.1° | 109.6° |
S20 | C21 | H21 | 126.4° | 125.2° |
C22 | C21 | H21 | 126.5° | 125.3° |
C21 | C22 | C23 | 109.7° | 114.9° |
C21 | C22 | H22 | 125.1° | 122.5° |
C23 | C22 | H22 | 125.2° | 122.6° |
C22 | C23 | H23 | 126.0° | 122.6° |
O25 | C27 | C28 | 116.2° | 110.1° |
O25 | C27 | C31 | 117.1° | 110.0° |
O25 | C27 | H27 | 96.9° | 110.0° |
C28 | C27 | C31 | 103.2° | 106.7° |
C28 | C27 | H27 | 112.4° | 110.0° |
C27 | C28 | C29 | 101.0° | 106.6° |
C27 | C28 | H28 | 112.4° | 110.0° |
C27 | C28 | H28A | 112.4° | 110.0° |
C31 | C27 | H27 | 111.5° | 110.0° |
C27 | C31 | C30 | 102.3° | 104.1° |
C27 | C31 | H31 | 112.0° | 110.5° |
C27 | C31 | H31A | 111.9° | 110.5° |
C29 | C28 | H28 | 112.4° | 110.1° |
C29 | C28 | H28A | 112.4° | 110.0° |
C28 | C29 | C30 | 105.9° | 104.2° |
C28 | C29 | H29 | 110.7° | 110.5° |
C28 | C29 | H29A | 110.7° | 110.5° |
H28 | C28 | H28A | 106.4° | 110.1° |
C30 | C29 | H29 | 110.7° | 110.5° |
C30 | C29 | H29A | 110.7° | 110.5° |
C29 | C30 | C31 | 105.9° | 102.8° |
C29 | C30 | H30 | 110.7° | 110.8° |
C29 | C30 | H30A | 110.6° | 110.7° |
H29 | C29 | H29A | 108.2° | 110.5° |
C31 | C30 | H30 | 110.7° | 110.7° |
C31 | C30 | H30A | 110.7° | 110.9° |
C30 | C31 | H31 | 111.9° | 110.5° |
C30 | C31 | H31A | 111.9° | 110.5° |
H30 | C30 | H30A | 108.3° | 110.7° |
H31 | C31 | H31A | 106.9° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C1 | C2 | H1 | 120.0° | 119.9° |
C6 | C1 | C2 | H1A | 120.0° | 119.9° |
C6 | C1 | H1 | H1A | 117.8° | 120.2° |
C6 | C1 | C2 | N3 | 3.2° | 46.4° |
C6 | C1 | C2 | H2 | 116.8° | 166.2° |
C6 | C1 | C2 | H2A | 123.2° | 73.4° |
C1 | C6 | C5 | C4 | 1.8° | 0.3° |
C1 | C6 | C5 | C9 | 179.9° | 180.0° |
C1 | C6 | C5 | S7 | 179.5° | 179.7° |
C1 | C6 | C9 | C8 | 179.9° | 179.7° |
C1 | C6 | C9 | C15 | 0.0° | 0.3° |
C2 | C1 | H1 | H1A | 117.7° | 120.1° |
C1 | C2 | N3 | H2 | 120.0° | 119.8° |
C1 | C2 | N3 | H2A | 120.0° | 119.8° |
C1 | C2 | H2 | H2A | 117.2° | 120.3° |
C1 | C2 | N3 | C4 | 33.1° | 64.7° |
C1 | C2 | N3 | C10 | 149.5° | 115.3° |
C2 | C1 | C6 | C5 | 19.6° | 18.7° |
C2 | C1 | C6 | C9 | 160.2° | 161.4° |
H1 | C1 | C2 | N3 | 123.2° | 166.3° |
H1 | C1 | C2 | H2 | 3.2° | 73.8° |
H1 | C1 | C2 | H2A | 116.8° | 46.5° |
H1 | C1 | C6 | C5 | 139.6° | 138.6° |
H1 | C1 | C6 | C9 | 40.3° | 41.4° |
H1A | C1 | C2 | N3 | 116.8° | 73.5° |
H1A | C1 | C2 | H2 | 123.2° | 46.3° |
H1A | C1 | C2 | H2A | 3.2° | 166.6° |
H1A | C1 | C6 | C5 | 100.4° | 101.2° |
H1A | C1 | C6 | C9 | 79.8° | 78.7° |
N3 | C2 | H2 | H2A | 117.2° | 120.4° |
C2 | N3 | C4 | C10 | 177.7° | 180.0° |
C2 | N3 | C4 | C5 | 50.7° | 43.9° |
C2 | N3 | C4 | H4 | 170.8° | 163.5° |
C2 | N3 | C4 | H4A | 69.3° | 75.7° |
C2 | N3 | C10 | O12 | 77.4° | 180.0° |
C2 | N3 | C10 | O11 | 89.0° | 0.0° |
H2 | C2 | N3 | C4 | 153.1° | 175.5° |
H2 | C2 | N3 | C10 | 29.6° | 4.5° |
H2A | C2 | N3 | C4 | 86.9° | 55.1° |
H2A | C2 | N3 | C10 | 90.5° | 124.9° |
N3 | C4 | C5 | H4 | 120.0° | 119.5° |
N3 | C4 | C5 | H4A | 120.0° | 119.6° |
N3 | C4 | H4 | H4A | 119.1° | 120.8° |
N3 | C4 | C5 | C6 | 31.1° | 10.8° |
N3 | C4 | C5 | S7 | 145.8° | 169.3° |
C4 | N3 | C10 | O12 | 105.0° | 0.0° |
C4 | N3 | C10 | O11 | 88.6° | 180.0° |
C10 | N3 | C4 | C5 | 131.5° | 136.0° |
C10 | N3 | C4 | H4 | 11.5° | 16.5° |
C10 | N3 | C4 | H4A | 108.5° | 104.3° |
N3 | C10 | O12 | O11 | 166.1° | 180.0° |
N3 | C10 | O12 | C13 | 172.7° | 180.0° |
C5 | C4 | H4 | H4A | 119.1° | 121.0° |
C4 | C5 | C6 | S7 | 177.7° | 180.0° |
C4 | C5 | C6 | C9 | 178.1° | 179.7° |
C4 | C5 | S7 | C8 | 177.9° | 179.8° |
H4 | C4 | C5 | C6 | 151.2° | 130.3° |
H4 | C4 | C5 | S7 | 25.8° | 49.7° |
H4A | C4 | C5 | C6 | 88.8° | 108.8° |
H4A | C4 | C5 | S7 | 94.2° | 71.2° |
C6 | C5 | S7 | C8 | 0.7° | 0.2° |
C5 | C6 | C9 | C8 | 0.2° | 0.3° |
C5 | C6 | C9 | C15 | 179.9° | 179.7° |
S7 | C5 | C6 | C9 | 0.4° | 0.3° |
C5 | S7 | C8 | N16 | 177.1° | 180.0° |
C5 | S7 | C8 | C9 | 0.9° | 0.1° |
C6 | C9 | C8 | S7 | 0.6° | 0.1° |
C6 | C9 | C8 | N16 | 177.2° | 179.9° |
C6 | C9 | C8 | C15 | 179.9° | 180.0° |
C6 | C9 | C15 | O26 | 158.6° | 90.0° |
C6 | C9 | C15 | O25 | 32.5° | 90.0° |
S7 | C8 | N16 | C9 | 175.8° | 180.0° |
S7 | C8 | C9 | C15 | 179.5° | 179.9° |
S7 | C8 | N16 | C17 | 12.6° | 0.0° |
S7 | C8 | N16 | HN16 | 167.4° | 180.0° |
N16 | C8 | C9 | C15 | 2.9° | 0.1° |
C8 | N16 | C17 | HN16 | 180.0° | 180.0° |
C8 | N16 | C17 | C18 | 167.8° | 180.0° |
C8 | N16 | C17 | O24 | 9.8° | 0.0° |
C8 | C9 | C15 | O26 | 21.5° | 90.0° |
C8 | C9 | C15 | O25 | 147.4° | 90.0° |
C9 | C8 | N16 | C17 | 163.1° | 180.0° |
C9 | C8 | N16 | HN16 | 16.9° | 0.0° |
C9 | C15 | O26 | O25 | 168.5° | 180.0° |
C9 | C15 | O25 | C27 | 163.8° | 180.0° |
C10 | O12 | C13 | C14 | 57.9° | 180.0° |
C10 | O12 | C13 | H13 | 122.1° | 0.0° |
O11 | C10 | O12 | C13 | 21.2° | 0.0° |
O12 | C13 | C14 | H13 | 180.0° | 180.0° |
O12 | C13 | C14 | H14 | 180.0° | 0.0° |
O12 | C13 | C14 | H14A | 0.0° | 180.0° |
C13 | C14 | H14 | H14A | 180.0° | 180.0° |
H13 | C13 | C14 | H14 | 0.0° | 180.0° |
H13 | C13 | C14 | H14A | 180.0° | 0.0° |
O26 | C15 | O25 | C27 | 27.3° | 0.0° |
C15 | O25 | C27 | C28 | 176.0° | 150.7° |
C15 | O25 | C27 | C31 | 61.6° | 92.1° |
C15 | O25 | C27 | H27 | 56.8° | 29.3° |
N16 | C17 | C18 | O24 | 157.4° | 180.0° |
N16 | C17 | C18 | C19 | 13.5° | 180.0° |
N16 | C17 | C18 | H18 | 133.5° | 60.0° |
N16 | C17 | C18 | H18A | 106.6° | 60.0° |
HN16 | N16 | C17 | C18 | 12.2° | 0.0° |
HN16 | N16 | C17 | O24 | 170.2° | 180.0° |
C17 | C18 | C19 | H18 | 120.0° | 120.0° |
C17 | C18 | C19 | H18A | 120.0° | 120.0° |
C17 | C18 | H18 | H18A | 119.0° | 120.0° |
C17 | C18 | C19 | S20 | 107.2° | 90.0° |
C17 | C18 | C19 | C23 | 67.4° | 89.7° |
O24 | C17 | C18 | C19 | 143.9° | 0.0° |
O24 | C17 | C18 | H18 | 23.9° | 120.0° |
O24 | C17 | C18 | H18A | 96.1° | 120.0° |
C19 | C18 | H18 | H18A | 119.0° | 120.0° |
C18 | C19 | S20 | C23 | 175.5° | 179.8° |
C18 | C19 | S20 | C21 | 176.5° | 180.0° |
C18 | C19 | C23 | C22 | 176.3° | 179.8° |
C18 | C19 | C23 | H23 | 3.7° | 0.2° |
H18 | C18 | C19 | S20 | 132.8° | 150.0° |
H18 | C18 | C19 | C23 | 52.6° | 30.3° |
H18A | C18 | C19 | S20 | 12.8° | 30.0° |
H18A | C18 | C19 | C23 | 172.6° | 150.3° |
C19 | S20 | C21 | C22 | 0.8° | 0.0° |
C19 | S20 | C21 | H21 | 179.2° | 180.0° |
S20 | C19 | C23 | C22 | 0.8° | 0.4° |
S20 | C19 | C23 | H23 | 179.2° | 180.0° |
C23 | C19 | S20 | C21 | 1.0° | 0.2° |
C19 | C23 | C22 | C21 | 0.4° | 0.4° |
C19 | C23 | C22 | H23 | 180.0° | 179.7° |
C19 | C23 | C22 | H22 | 179.6° | 179.8° |
S20 | C21 | C22 | H21 | 180.0° | 180.0° |
S20 | C21 | C22 | C23 | 0.3° | 0.2° |
S20 | C21 | C22 | H22 | 179.7° | 180.0° |
C21 | C22 | C23 | H22 | 180.0° | 179.8° |
C21 | C22 | C23 | H23 | 179.6° | 179.9° |
H21 | C21 | C22 | C23 | 179.7° | 179.8° |
H21 | C21 | C22 | H22 | 0.3° | 0.0° |
H22 | C22 | C23 | H23 | 0.4° | 0.2° |
O25 | C27 | C28 | C31 | 129.5° | 119.3° |
O25 | C27 | C28 | H27 | 110.3° | 121.4° |
O25 | C27 | C31 | H27 | 110.2° | 121.4° |
O25 | C27 | C28 | C29 | 84.9° | 119.3° |
O25 | C27 | C28 | H28 | 155.1° | 121.4° |
O25 | C27 | C28 | H28A | 35.1° | 0.0° |
O25 | C27 | C31 | C30 | 84.1° | 142.9° |
O25 | C27 | C31 | H31 | 35.9° | 24.3° |
O25 | C27 | C31 | H31A | 155.9° | 98.5° |
C28 | C27 | C31 | H27 | 120.9° | 119.3° |
C27 | C28 | C29 | H28 | 120.0° | 119.3° |
C27 | C28 | C29 | H28A | 120.0° | 119.3° |
C27 | C28 | H28 | H28A | 123.4° | 121.4° |
C27 | C28 | C29 | C30 | 27.3° | 23.6° |
C27 | C28 | C29 | H29 | 147.3° | 142.3° |
C27 | C28 | C29 | H29A | 92.7° | 95.0° |
C28 | C27 | C31 | C30 | 44.8° | 23.6° |
C28 | C27 | C31 | H31 | 164.8° | 95.1° |
C28 | C27 | C31 | H31A | 75.2° | 142.2° |
C31 | C27 | C28 | C29 | 44.6° | 0.0° |
C31 | C27 | C28 | H28 | 75.4° | 119.3° |
C31 | C27 | C28 | H28A | 164.6° | 119.3° |
C27 | C31 | C30 | C29 | 26.7° | 37.9° |
C27 | C31 | C30 | H31 | 120.0° | 118.7° |
C27 | C31 | C30 | H31A | 120.0° | 118.6° |
C27 | C31 | C30 | H30 | 146.7° | 80.4° |
C27 | C31 | C30 | H30A | 93.2° | 156.3° |
C27 | C31 | H31 | H31A | 122.9° | 122.7° |
H27 | C27 | C28 | C29 | 164.8° | 119.3° |
H27 | C27 | C28 | H28 | 44.8° | 0.0° |
H27 | C27 | C28 | H28A | 75.2° | 121.4° |
H27 | C27 | C31 | C30 | 165.7° | 95.8° |
H27 | C27 | C31 | H31 | 74.3° | 145.6° |
H27 | C27 | C31 | H31A | 45.7° | 22.9° |
C29 | C28 | H28 | H28A | 123.4° | 121.4° |
C28 | C29 | C30 | H29 | 120.0° | 118.6° |
C28 | C29 | C30 | H29A | 120.0° | 118.7° |
C28 | C29 | H29 | H29A | 121.5° | 122.7° |
C28 | C29 | C30 | C31 | 0.6° | 38.0° |
C28 | C29 | C30 | H30 | 119.4° | 80.3° |
C28 | C29 | C30 | H30A | 120.6° | 156.5° |
H28 | C28 | C29 | C30 | 92.7° | 95.7° |
H28 | C28 | C29 | H29 | 27.3° | 23.0° |
H28 | C28 | C29 | H29A | 147.3° | 145.7° |
H28A | C28 | C29 | C30 | 147.3° | 142.9° |
H28A | C28 | C29 | H29 | 92.7° | 98.5° |
H28A | C28 | C29 | H29A | 27.3° | 24.2° |
C30 | C29 | H29 | H29A | 121.4° | 122.6° |
C29 | C30 | C31 | H30 | 120.0° | 118.3° |
C29 | C30 | C31 | H30A | 120.0° | 118.4° |
C29 | C30 | H30 | H30A | 121.4° | 123.2° |
C29 | C30 | C31 | H31 | 146.8° | 80.7° |
C29 | C30 | C31 | H31A | 93.3° | 156.6° |
H29 | C29 | C30 | C31 | 120.6° | 156.6° |
H29 | C29 | C30 | H30 | 0.6° | 38.3° |
H29 | C29 | C30 | H30A | 119.4° | 84.9° |
H29A | C29 | C30 | C31 | 119.4° | 80.8° |
H29A | C29 | C30 | H30 | 120.6° | 160.9° |
H29A | C29 | C30 | H30A | 0.6° | 37.7° |
C31 | C30 | H30 | H30A | 121.5° | 123.4° |
C30 | C31 | H31 | H31A | 122.9° | 122.6° |
H30 | C30 | C31 | H31 | 93.2° | 160.9° |
H30 | C30 | C31 | H31A | 26.7° | 38.2° |
H30A | C30 | C31 | H31 | 26.8° | 37.6° |
H30A | C30 | C31 | H31A | 146.8° | 85.1° |