AAV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | sing | 1.47Å | 1.46Å | |
N2 | C3 | sing | 1.47Å | 1.50Å | |
N2 | C7 | sing | 1.47Å | 1.49Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C4 | N5 | sing | 1.47Å | 1.49Å | |
N5 | C6 | sing | 1.47Å | 1.48Å | |
N5 | C8 | sing | 1.40Å | 1.41Å | |
C6 | C7 | sing | 1.53Å | 1.54Å | |
C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
C8 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C11 | N12 | sing | 1.36Å | 1.37Å | |
C11 | C32 | sing | 1.41Å | 1.43Å | Aromatic |
N12 | C13 | doub | 1.30Å | 1.31Å | |
C13 | N14 | sing | 1.36Å | 1.37Å | |
N14 | C15 | sing | 1.40Å | 1.40Å | |
N14 | C30 | sing | 1.35Å | 1.37Å | |
C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | C19 | sing | 1.48Å | 1.50Å | |
C17 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
N18 | C19 | sing | 1.35Å | 1.33Å | |
N18 | C25 | sing | 1.39Å | 1.41Å | |
C19 | O20 | doub | 1.22Å | 1.23Å | |
C22 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
C22 | C25 | sing | 1.42Å | 1.42Å | Aromatic |
C23 | O24 | sing | 1.34Å | 1.35Å | Aromatic |
O24 | N29 | sing | 1.21Å | 1.22Å | Aromatic |
C25 | N29 | doub | 1.31Å | 1.33Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
C28 | C29 | sing | 1.51Å | 1.52Å | |
C30 | O31 | doub | 1.22Å | 1.22Å | |
C30 | C32 | sing | 1.47Å | 1.48Å | |
C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | H281 | sing | 1.09Å | 1.10Å | |
C29 | H282 | sing | 1.09Å | 1.10Å | |
C29 | H283 | sing | 1.09Å | 1.10Å | |
C31 | H31 | sing | 1.08Å | 1.08Å | |
N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N2 | C3 | 108.0° | 111.0° |
C1 | N2 | C7 | 109.7° | 111.0° |
N2 | C1 | H1 | 109.5° | 109.4° |
N2 | C1 | H1A | 109.5° | 109.5° |
N2 | C1 | H1B | 109.5° | 109.4° |
C3 | N2 | C7 | 111.9° | 110.9° |
N2 | C3 | C4 | 109.7° | 109.4° |
N2 | C3 | H3 | 109.4° | 109.5° |
N2 | C3 | H3A | 109.4° | 109.5° |
N2 | C7 | C6 | 109.6° | 109.3° |
N2 | C7 | H7 | 109.4° | 109.5° |
N2 | C7 | H7A | 109.4° | 109.5° |
C3 | C4 | N5 | 112.2° | 109.4° |
C4 | C3 | H3 | 109.4° | 109.5° |
C4 | C3 | H3A | 109.4° | 109.5° |
C3 | C4 | H4 | 108.8° | 109.5° |
C3 | C4 | H4A | 108.8° | 109.5° |
C4 | N5 | C6 | 111.5° | 110.8° |
C4 | N5 | C8 | 109.6° | 111.0° |
N5 | C4 | H4 | 108.8° | 109.6° |
N5 | C4 | H4A | 108.8° | 109.5° |
C6 | N5 | C8 | 112.3° | 111.0° |
N5 | C6 | C7 | 106.8° | 109.4° |
N5 | C6 | H6 | 110.1° | 109.5° |
N5 | C6 | H6A | 110.1° | 109.5° |
N5 | C8 | C9 | 118.9° | 119.8° |
N5 | C8 | C31 | 121.1° | 119.8° |
C7 | C6 | H6 | 110.1° | 109.5° |
C7 | C6 | H6A | 110.1° | 109.4° |
C6 | C7 | H7 | 109.5° | 109.5° |
C6 | C7 | H7A | 109.5° | 109.5° |
C9 | C8 | C31 | 120.0° | 120.4° |
C8 | C9 | C10 | 122.5° | 120.9° |
C8 | C9 | H9 | 118.7° | 119.6° |
C8 | C31 | C32 | 118.2° | 119.3° |
C8 | C31 | H31 | 120.9° | 120.4° |
C9 | C10 | C11 | 117.9° | 119.9° |
C10 | C9 | H9 | 118.8° | 119.5° |
C9 | C10 | H10 | 121.0° | 120.1° |
C10 | C11 | N12 | 120.3° | 121.6° |
C10 | C11 | C32 | 120.3° | 119.5° |
C11 | C10 | H10 | 121.0° | 120.0° |
N12 | C11 | C32 | 119.4° | 118.9° |
C11 | N12 | C13 | 122.2° | 121.7° |
C11 | C32 | C30 | 117.4° | 118.1° |
C11 | C32 | C31 | 121.1° | 120.1° |
N12 | C13 | N14 | 122.0° | 123.3° |
N12 | C13 | H13 | 119.0° | 118.3° |
C13 | N14 | C15 | 120.0° | 119.7° |
C13 | N14 | C30 | 121.6° | 120.6° |
N14 | C13 | H13 | 119.0° | 118.4° |
C15 | N14 | C30 | 118.4° | 119.7° |
N14 | C15 | C16 | 121.3° | 120.0° |
N14 | C15 | C28 | 116.6° | 120.0° |
N14 | C30 | O31 | 121.3° | 121.3° |
N14 | C30 | C32 | 117.4° | 117.4° |
C16 | C15 | C28 | 122.0° | 120.0° |
C15 | C16 | C17 | 119.2° | 119.8° |
C15 | C16 | H16 | 120.4° | 120.1° |
C15 | C28 | C27 | 118.8° | 120.2° |
C15 | C28 | C29 | 123.6° | 119.9° |
C16 | C17 | C19 | 126.2° | 120.1° |
C16 | C17 | C26 | 117.2° | 119.8° |
C17 | C16 | H16 | 120.4° | 120.2° |
C19 | C17 | C26 | 116.6° | 120.2° |
C17 | C19 | N18 | 117.2° | 120.0° |
C17 | C19 | O20 | 126.2° | 120.0° |
C17 | C26 | C27 | 123.5° | 120.0° |
C17 | C26 | H26 | 118.3° | 119.9° |
C19 | N18 | C25 | 119.8° | 120.0° |
N18 | C19 | O20 | 116.5° | 120.0° |
C19 | N18 | H18 | 120.1° | 120.0° |
N18 | C25 | C22 | 127.0° | 126.9° |
N18 | C25 | N29 | 126.6° | 126.9° |
C25 | N18 | H18 | 120.1° | 120.0° |
C23 | C22 | C25 | 103.9° | 104.0° |
C22 | C23 | O24 | 107.5° | 106.6° |
C23 | C22 | H22 | 128.1° | 128.1° |
C22 | C23 | H23 | 126.3° | 126.7° |
C22 | C25 | N29 | 106.3° | 106.2° |
C25 | C22 | H22 | 128.1° | 128.0° |
C23 | O24 | N29 | 111.0° | 111.7° |
O24 | C23 | H23 | 126.2° | 126.7° |
O24 | N29 | C25 | 111.3° | 111.5° |
C26 | C27 | C28 | 119.3° | 120.3° |
C27 | C26 | H26 | 118.3° | 120.1° |
C26 | C27 | H27 | 120.3° | 119.9° |
C27 | C28 | C29 | 117.6° | 119.9° |
C28 | C27 | H27 | 120.3° | 119.9° |
C28 | C29 | H281 | 109.5° | 109.5° |
C28 | C29 | H282 | 109.5° | 109.5° |
C28 | C29 | H283 | 109.5° | 109.4° |
O31 | C30 | C32 | 121.3° | 121.3° |
C30 | C32 | C31 | 121.5° | 121.9° |
C32 | C31 | H31 | 120.9° | 120.4° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.5° |
H1A | C1 | H1B | 109.4° | 109.5° |
H3 | C3 | H3A | 109.5° | 109.5° |
H4 | C4 | H4A | 109.5° | 109.5° |
H6 | C6 | H6A | 109.5° | 109.5° |
H7 | C7 | H7A | 109.5° | 109.5° |
H281 | C29 | H282 | 109.4° | 109.5° |
H281 | C29 | H283 | 109.5° | 109.5° |
H282 | C29 | H283 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N2 | C3 | C7 | 120.8° | 123.9° |
C1 | N2 | C3 | C4 | 174.2° | 176.8° |
C1 | N2 | C7 | C6 | 179.7° | 176.8° |
N2 | C1 | H1 | H1A | 120.0° | 120.0° |
N2 | C1 | H1 | H1B | 120.0° | 120.0° |
N2 | C1 | H1A | H1B | 120.0° | 120.0° |
C1 | N2 | C3 | H3 | 65.8° | 56.8° |
C1 | N2 | C3 | H3A | 54.2° | 63.2° |
C1 | N2 | C7 | H7 | 60.3° | 63.3° |
C1 | N2 | C7 | H7A | 59.6° | 56.8° |
N2 | C3 | C4 | H3 | 120.0° | 120.0° |
N2 | C3 | C4 | H3A | 120.0° | 120.0° |
N2 | C3 | C4 | N5 | 51.0° | 58.4° |
C3 | N2 | C7 | C6 | 60.6° | 59.3° |
C3 | N2 | C1 | H1 | 180.0° | 60.0° |
C3 | N2 | C1 | H1A | 60.0° | 180.0° |
C3 | N2 | C1 | H1B | 60.0° | 60.0° |
N2 | C3 | H3 | H3A | 119.9° | 120.1° |
N2 | C3 | C4 | H4 | 69.4° | 61.6° |
N2 | C3 | C4 | H4A | 171.4° | 178.4° |
C3 | N2 | C7 | H7 | 59.4° | 60.6° |
C3 | N2 | C7 | H7A | 179.4° | 179.3° |
C7 | N2 | C3 | C4 | 53.5° | 59.3° |
N2 | C7 | C6 | N5 | 62.8° | 58.4° |
N2 | C7 | C6 | H7 | 120.0° | 119.9° |
N2 | C7 | C6 | H7A | 120.0° | 120.0° |
C7 | N2 | C1 | H1 | 57.9° | 176.2° |
C7 | N2 | C1 | H1A | 62.1° | 56.2° |
C7 | N2 | C1 | H1B | 177.9° | 63.8° |
C7 | N2 | C3 | H3 | 173.5° | 179.3° |
C7 | N2 | C3 | H3A | 66.6° | 60.6° |
N2 | C7 | C6 | H6 | 56.8° | 61.6° |
N2 | C7 | C6 | H6A | 177.6° | 178.3° |
N2 | C7 | H7 | H7A | 119.9° | 120.1° |
C3 | C4 | N5 | H4 | 120.4° | 120.0° |
C3 | C4 | N5 | H4A | 120.4° | 119.9° |
C3 | C4 | N5 | C6 | 57.1° | 59.4° |
C3 | C4 | N5 | C8 | 177.8° | 176.8° |
C4 | C3 | H3 | H3A | 119.9° | 120.0° |
C3 | C4 | H4 | H4A | 118.7° | 120.0° |
C4 | N5 | C6 | C8 | 123.5° | 123.8° |
C4 | N5 | C6 | C7 | 61.3° | 59.4° |
C4 | N5 | C8 | C9 | 42.2° | 0.0° |
C4 | N5 | C8 | C31 | 139.2° | 179.7° |
N5 | C4 | C3 | H3 | 171.0° | 178.4° |
N5 | C4 | C3 | H3A | 69.0° | 61.5° |
N5 | C4 | H4 | H4A | 118.7° | 120.1° |
C4 | N5 | C6 | H6 | 58.3° | 60.6° |
C4 | N5 | C6 | H6A | 179.1° | 179.3° |
N5 | C6 | C7 | H6 | 119.6° | 120.0° |
N5 | C6 | C7 | H6A | 119.6° | 119.9° |
C6 | N5 | C8 | C9 | 166.7° | 123.8° |
C6 | N5 | C8 | C31 | 14.7° | 56.5° |
C6 | N5 | C4 | H4 | 63.3° | 60.6° |
C6 | N5 | C4 | H4A | 177.5° | 179.3° |
N5 | C6 | H6 | H6A | 121.2° | 120.1° |
N5 | C6 | C7 | H7 | 57.2° | 61.5° |
N5 | C6 | C7 | H7A | 177.2° | 178.4° |
C8 | N5 | C6 | C7 | 175.2° | 176.8° |
N5 | C8 | C9 | C31 | 178.6° | 179.7° |
N5 | C8 | C9 | C10 | 178.6° | 180.0° |
N5 | C8 | C31 | C32 | 179.7° | 179.7° |
C8 | N5 | C4 | H4 | 61.8° | 63.2° |
C8 | N5 | C4 | H4A | 57.4° | 56.9° |
C8 | N5 | C6 | H6 | 65.2° | 63.2° |
C8 | N5 | C6 | H6A | 55.6° | 56.9° |
N5 | C8 | C9 | H9 | 1.4° | 0.1° |
N5 | C8 | C31 | H31 | 0.3° | 0.0° |
C7 | C6 | H6 | H6A | 121.2° | 120.0° |
C6 | C7 | H7 | H7A | 120.0° | 120.1° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 1.0° | 0.0° |
C9 | C8 | C31 | C32 | 1.1° | 0.6° |
C8 | C9 | C10 | H10 | 179.0° | 180.0° |
C9 | C8 | C31 | H31 | 178.9° | 179.7° |
C31 | C8 | C9 | C10 | 0.0° | 0.3° |
C8 | C31 | C32 | C11 | 1.3° | 0.6° |
C8 | C31 | C32 | C30 | 178.8° | 179.7° |
C8 | C31 | C32 | H31 | 180.0° | 179.7° |
C31 | C8 | C9 | H9 | 180.0° | 179.6° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | N12 | 179.7° | 179.9° |
C9 | C10 | C11 | C32 | 0.8° | 0.1° |
C10 | C11 | N12 | C32 | 178.9° | 179.9° |
C10 | C11 | N12 | C13 | 175.5° | 179.9° |
C10 | C11 | C32 | C30 | 177.9° | 180.0° |
C10 | C11 | C32 | C31 | 0.3° | 0.4° |
C11 | C10 | C9 | H9 | 179.0° | 179.9° |
C11 | N12 | C13 | N14 | 2.9° | 0.0° |
N12 | C11 | C32 | C30 | 1.0° | 0.1° |
N12 | C11 | C32 | C31 | 178.6° | 179.8° |
N12 | C11 | C10 | H10 | 0.2° | 0.1° |
C11 | N12 | C13 | H13 | 177.1° | 180.0° |
C32 | C11 | N12 | C13 | 3.5° | 0.1° |
C11 | C32 | C30 | N14 | 1.9° | 0.1° |
C11 | C32 | C30 | O31 | 179.4° | 180.0° |
C11 | C32 | C30 | C31 | 177.6° | 179.6° |
C32 | C11 | C10 | H10 | 179.2° | 180.0° |
C11 | C32 | C31 | H31 | 178.7° | 179.7° |
N12 | C13 | N14 | H13 | 180.0° | 180.0° |
N12 | C13 | N14 | C15 | 179.9° | 180.0° |
N12 | C13 | N14 | C30 | 0.4° | 0.1° |
C13 | N14 | C15 | C30 | 179.7° | 179.9° |
C13 | N14 | C15 | C16 | 98.1° | 89.9° |
C13 | N14 | C15 | C28 | 84.0° | 90.3° |
C13 | N14 | C30 | O31 | 179.8° | 180.0° |
C13 | N14 | C30 | C32 | 2.6° | 0.1° |
N14 | C15 | C16 | C28 | 177.8° | 179.8° |
N14 | C15 | C16 | C17 | 179.4° | 180.0° |
N14 | C15 | C28 | C27 | 178.2° | 179.7° |
N14 | C15 | C28 | C29 | 1.0° | 0.0° |
C15 | N14 | C30 | O31 | 0.1° | 0.1° |
C15 | N14 | C30 | C32 | 177.6° | 180.0° |
C15 | N14 | C13 | H13 | 0.0° | 0.0° |
N14 | C15 | C16 | H16 | 0.6° | 0.1° |
C30 | N14 | C15 | C16 | 81.6° | 90.0° |
C30 | N14 | C15 | C28 | 96.3° | 89.8° |
N14 | C30 | O31 | C32 | 177.5° | 179.9° |
N14 | C30 | C32 | C31 | 175.7° | 179.8° |
C30 | N14 | C13 | H13 | 179.7° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | C19 | 177.9° | 179.9° |
C15 | C16 | C17 | C26 | 0.7° | 0.0° |
C16 | C15 | C28 | C27 | 0.3° | 0.5° |
C16 | C15 | C28 | C29 | 178.9° | 179.8° |
C28 | C15 | C16 | C17 | 1.6° | 0.2° |
C15 | C28 | C27 | C26 | 2.0° | 0.5° |
C15 | C28 | C27 | C29 | 179.2° | 179.7° |
C28 | C15 | C16 | H16 | 178.4° | 179.8° |
C15 | C28 | C27 | H27 | 178.0° | 179.8° |
C15 | C28 | C29 | H281 | 89.6° | 90.0° |
C15 | C28 | C29 | H282 | 150.5° | 149.9° |
C15 | C28 | C29 | H283 | 30.5° | 30.0° |
C16 | C17 | C19 | C26 | 178.6° | 180.0° |
C16 | C17 | C19 | N18 | 164.8° | 180.0° |
C16 | C17 | C19 | O20 | 18.5° | 0.0° |
C16 | C17 | C26 | C27 | 1.7° | 0.0° |
C16 | C17 | C26 | H26 | 178.3° | 180.0° |
C17 | C19 | N18 | O20 | 177.1° | 179.9° |
C17 | C19 | N18 | C25 | 177.9° | 180.0° |
C19 | C17 | C26 | C27 | 179.6° | 180.0° |
C19 | C17 | C16 | H16 | 2.1° | 0.0° |
C19 | C17 | C26 | H26 | 0.4° | 0.0° |
C17 | C19 | N18 | H18 | 2.1° | 0.1° |
C26 | C17 | C19 | N18 | 16.7° | 0.0° |
C26 | C17 | C19 | O20 | 160.1° | 180.0° |
C17 | C26 | C27 | H26 | 180.0° | 180.0° |
C17 | C26 | C27 | C28 | 3.1° | 0.3° |
C26 | C17 | C16 | H16 | 179.4° | 180.0° |
C17 | C26 | C27 | H27 | 176.9° | 180.0° |
C19 | N18 | C25 | H18 | 180.0° | 179.9° |
C19 | N18 | C25 | C22 | 150.0° | 0.0° |
C19 | N18 | C25 | N29 | 32.8° | 180.0° |
C25 | N18 | C19 | O20 | 0.9° | 0.1° |
N18 | C25 | C22 | C23 | 178.3° | 180.0° |
N18 | C25 | C22 | N29 | 177.7° | 180.0° |
N18 | C25 | N29 | O24 | 177.9° | 180.0° |
N18 | C25 | C22 | H22 | 1.8° | 0.3° |
O20 | C19 | N18 | H18 | 179.1° | 180.0° |
C23 | C22 | C25 | H22 | 180.0° | 179.7° |
C22 | C23 | O24 | H23 | 180.0° | 180.0° |
C22 | C23 | O24 | N29 | 0.6° | 0.0° |
C23 | C22 | C25 | N29 | 0.6° | 0.0° |
C25 | C22 | C23 | O24 | 0.7° | 0.0° |
C22 | C25 | N29 | O24 | 0.3° | 0.0° |
C25 | C22 | C23 | H23 | 179.3° | 180.0° |
C22 | C25 | N18 | H18 | 30.0° | 180.0° |
C23 | O24 | N29 | C25 | 0.2° | 0.0° |
O24 | C23 | C22 | H22 | 179.3° | 179.7° |
N29 | O24 | C23 | H23 | 179.4° | 180.0° |
N29 | C25 | C22 | H22 | 179.4° | 179.8° |
N29 | C25 | N18 | H18 | 147.2° | 0.0° |
C26 | C27 | C28 | H27 | 180.0° | 179.7° |
C26 | C27 | C28 | C29 | 178.8° | 179.7° |
C28 | C27 | C26 | H26 | 176.9° | 179.7° |
C27 | C28 | C29 | H281 | 89.6° | 89.7° |
C27 | C28 | C29 | H282 | 30.4° | 30.3° |
C27 | C28 | C29 | H283 | 150.4° | 150.3° |
C29 | C28 | C27 | H27 | 1.2° | 0.0° |
C28 | C29 | H281 | H282 | 120.0° | 120.0° |
C28 | C29 | H281 | H283 | 120.0° | 120.0° |
C28 | C29 | H282 | H283 | 120.0° | 119.9° |
O31 | C30 | C32 | C31 | 1.9° | 0.3° |
C30 | C32 | C31 | H31 | 1.2° | 0.1° |
H1 | C1 | H1A | H1B | 120.0° | 120.1° |
H3 | C3 | C4 | H4 | 50.7° | 58.4° |
H3 | C3 | C4 | H4A | 68.6° | 61.7° |
H3A | C3 | C4 | H4 | 170.6° | 178.4° |
H3A | C3 | C4 | H4A | 51.4° | 58.4° |
H6 | C6 | C7 | H7 | 176.8° | 178.5° |
H6 | C6 | C7 | H7A | 63.2° | 58.4° |
H6A | C6 | C7 | H7 | 62.4° | 58.4° |
H6A | C6 | C7 | H7A | 57.6° | 61.7° |
H9 | C9 | C10 | H10 | 1.0° | 0.1° |
H22 | C22 | C23 | H23 | 0.7° | 0.2° |
H26 | C26 | C27 | H27 | 3.1° | 0.0° |
H281 | C29 | H282 | H283 | 120.0° | 120.1° |