NE6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | O1 | sing | 1.35Å | 1.45Å | |
C2 | O1 | sing | 1.35Å | 1.39Å | |
C3 | C2 | sing | 1.52Å | 1.49Å | |
C2 | O2 | doub | 1.21Å | 1.23Å | |
C4 | C3 | sing | 1.51Å | 1.39Å | |
C15 | C3 | sing | 1.51Å | 1.49Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O4 | C4 | doub | 1.21Å | 1.38Å | |
C4 | C5 | sing | 1.41Å | 1.45Å | |
C5 | C6 | doub | 1.34Å | 1.37Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C8 | C7 | sing | 1.53Å | 1.54Å | |
C7 | C9 | sing | 1.53Å | 1.56Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C8 | H8B | sing | 1.09Å | 1.10Å | |
C9 | C10 | sing | 1.53Å | 1.55Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C11 | C12 | sing | 1.51Å | 1.35Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C12 | N12 | doub | 1.30Å | 1.37Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
N12 | C13 | sing | 1.35Å | 1.39Å | |
O13 | C13 | doub | 1.22Å | 1.23Å | |
C13 | O14 | sing | 1.35Å | 1.36Å | |
O14 | C14 | sing | 1.45Å | 1.44Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C14 | H14B | sing | 1.09Å | 1.10Å | |
O15 | C15 | doub | 1.21Å | 1.23Å | |
C15 | C16 | sing | 1.41Å | 1.52Å | |
C17 | C16 | sing | 1.51Å | 1.51Å | |
C16 | C18 | doub | 1.36Å | 1.37Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C17 | H17B | sing | 1.09Å | 1.10Å | |
C18 | C19 | sing | 1.46Å | 1.47Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | C20 | doub | 1.34Å | 1.37Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | C21 | sing | 1.51Å | 1.50Å | |
C20 | C22 | sing | 1.51Å | 1.53Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C21 | H21B | sing | 1.09Å | 1.10Å | |
C22 | C23 | sing | 1.53Å | 1.54Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C23 | C24 | sing | 1.53Å | 1.52Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H23A | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C24 | H24B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | O1 | C2 | 123.3° | 116.2° |
O1 | C6 | C5 | 120.0° | 121.7° |
O1 | C6 | C7 | 112.9° | 119.2° |
O1 | C2 | C3 | 116.3° | 117.0° |
O1 | C2 | O2 | 120.9° | 121.5° |
C3 | C2 | O2 | 122.8° | 121.5° |
C2 | C3 | C4 | 119.8° | 107.2° |
C2 | C3 | C15 | 119.3° | 109.9° |
C2 | C3 | H3 | 161.2° | 109.9° |
C4 | C3 | C15 | 120.9° | 110.0° |
C4 | C3 | H3 | 41.4° | 109.9° |
C3 | C4 | O4 | 123.6° | 120.5° |
C3 | C4 | C5 | 121.5° | 118.8° |
C15 | C3 | H3 | 79.5° | 109.9° |
C3 | C15 | O15 | 121.1° | 120.0° |
C3 | C15 | C16 | 117.8° | 120.0° |
O4 | C4 | C5 | 114.9° | 120.6° |
C4 | C5 | C6 | 119.1° | 121.3° |
C4 | C5 | H5 | 120.4° | 119.3° |
C6 | C5 | H5 | 120.5° | 119.4° |
C5 | C6 | C7 | 127.1° | 119.1° |
C6 | C7 | C8 | 112.4° | 109.5° |
C6 | C7 | C9 | 112.1° | 109.5° |
C6 | C7 | H7 | 105.3° | 109.5° |
C8 | C7 | C9 | 108.7° | 109.5° |
C8 | C7 | H7 | 109.0° | 109.5° |
C7 | C8 | H8 | 109.5° | 109.4° |
C7 | C8 | H8A | 109.4° | 109.4° |
C7 | C8 | H8B | 109.5° | 109.5° |
C9 | C7 | H7 | 109.2° | 109.4° |
C7 | C9 | C10 | 114.7° | 109.5° |
C7 | C9 | H9 | 107.8° | 109.5° |
C7 | C9 | H9A | 106.6° | 109.4° |
H8 | C8 | H8A | 109.5° | 109.5° |
H8 | C8 | H8B | 109.5° | 109.5° |
H8A | C8 | H8B | 109.5° | 109.5° |
C10 | C9 | H9 | 107.8° | 109.5° |
C10 | C9 | H9A | 106.6° | 109.5° |
C9 | C10 | C11 | 111.2° | 109.5° |
C9 | C10 | H10 | 108.9° | 109.5° |
C9 | C10 | H10A | 108.5° | 109.5° |
H9 | C9 | H9A | 113.7° | 109.5° |
C11 | C10 | H10 | 108.9° | 109.5° |
C11 | C10 | H10A | 108.5° | 109.5° |
C10 | C11 | C12 | 124.6° | 109.5° |
C10 | C11 | H11 | 104.7° | 109.5° |
C10 | C11 | H11A | 101.2° | 109.4° |
H10 | C10 | H10A | 110.8° | 109.4° |
C12 | C11 | H11 | 104.7° | 109.5° |
C12 | C11 | H11A | 101.2° | 109.5° |
C11 | C12 | N12 | 120.5° | 120.0° |
C11 | C12 | H12 | 119.7° | 120.0° |
H11 | C11 | H11A | 122.3° | 109.5° |
N12 | C12 | H12 | 119.8° | 120.0° |
C12 | N12 | C13 | 125.5° | 120.0° |
N12 | C13 | O13 | 125.0° | 120.0° |
N12 | C13 | O14 | 114.9° | 120.0° |
O13 | C13 | O14 | 120.1° | 120.0° |
C13 | O14 | C14 | 122.3° | 117.0° |
O14 | C14 | H14 | 109.5° | 109.4° |
O14 | C14 | H14A | 109.4° | 109.5° |
O14 | C14 | H14B | 109.5° | 109.5° |
H14 | C14 | H14A | 109.4° | 109.4° |
H14 | C14 | H14B | 109.5° | 109.4° |
H14A | C14 | H14B | 109.5° | 109.6° |
O15 | C15 | C16 | 121.1° | 120.0° |
C15 | C16 | C17 | 112.5° | 120.0° |
C15 | C16 | C18 | 119.8° | 120.0° |
C17 | C16 | C18 | 127.7° | 120.0° |
C16 | C17 | H17 | 109.5° | 109.5° |
C16 | C17 | H17A | 109.5° | 109.4° |
C16 | C17 | H17B | 109.4° | 109.4° |
C16 | C18 | C19 | 128.3° | 120.0° |
C16 | C18 | H18 | 115.8° | 120.0° |
H17 | C17 | H17A | 109.5° | 109.5° |
H17 | C17 | H17B | 109.4° | 109.6° |
H17A | C17 | H17B | 109.5° | 109.5° |
C19 | C18 | H18 | 115.8° | 120.0° |
C18 | C19 | C20 | 127.0° | 120.0° |
C18 | C19 | H19 | 116.5° | 120.0° |
C20 | C19 | H19 | 116.5° | 120.0° |
C19 | C20 | C21 | 125.8° | 120.1° |
C19 | C20 | C22 | 120.5° | 120.0° |
C21 | C20 | C22 | 113.7° | 120.0° |
C20 | C21 | H21 | 109.5° | 109.5° |
C20 | C21 | H21A | 109.5° | 109.5° |
C20 | C21 | H21B | 109.4° | 109.5° |
C20 | C22 | C23 | 113.0° | 109.5° |
C20 | C22 | H22 | 108.3° | 109.4° |
C20 | C22 | H22A | 107.5° | 109.5° |
H21 | C21 | H21A | 109.5° | 109.5° |
H21 | C21 | H21B | 109.5° | 109.4° |
H21A | C21 | H21B | 109.5° | 109.4° |
C23 | C22 | H22 | 108.3° | 109.5° |
C23 | C22 | H22A | 107.5° | 109.4° |
C22 | C23 | C24 | 111.2° | 109.5° |
C22 | C23 | H23 | 108.9° | 109.5° |
C22 | C23 | H23A | 108.5° | 109.4° |
H22 | C22 | H22A | 112.2° | 109.5° |
C24 | C23 | H23 | 108.9° | 109.5° |
C24 | C23 | H23A | 108.5° | 109.5° |
C23 | C24 | H24 | 109.5° | 109.5° |
C23 | C24 | H24A | 109.5° | 109.5° |
C23 | C24 | H24B | 109.5° | 109.5° |
H23 | C23 | H23A | 110.8° | 109.5° |
H24 | C24 | H24A | 109.5° | 109.5° |
H24 | C24 | H24B | 109.5° | 109.4° |
H24A | C24 | H24B | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | O1 | C2 | C3 | 0.1° | 48.5° |
C6 | O1 | C2 | O2 | 179.9° | 131.5° |
O1 | C6 | C5 | C4 | 0.1° | 0.7° |
O1 | C6 | C5 | C7 | 179.8° | 180.0° |
O1 | C6 | C5 | H5 | 179.9° | 179.3° |
O1 | C6 | C7 | C8 | 141.3° | 60.0° |
O1 | C6 | C7 | C9 | 95.9° | 60.0° |
O1 | C6 | C7 | H7 | 22.8° | 180.0° |
O1 | C2 | C3 | O2 | 179.8° | 180.0° |
O1 | C2 | C3 | C4 | 0.3° | 45.6° |
O1 | C2 | C3 | C15 | 179.7° | 73.9° |
O1 | C2 | C3 | H3 | 3.6° | 165.1° |
C2 | O1 | C6 | C5 | 0.1° | 24.2° |
C2 | O1 | C6 | C7 | 179.7° | 155.7° |
C2 | C3 | C4 | C15 | 180.0° | 119.4° |
C2 | C3 | C4 | H3 | 178.4° | 119.4° |
C2 | C3 | C15 | H3 | 178.9° | 121.1° |
C2 | C3 | C4 | O4 | 179.8° | 158.0° |
C2 | C3 | C4 | C5 | 0.3° | 22.0° |
C2 | C3 | C15 | O15 | 114.7° | 90.0° |
C2 | C3 | C15 | C16 | 64.5° | 90.0° |
O2 | C2 | C3 | C4 | 179.9° | 134.4° |
O2 | C2 | C3 | C15 | 0.1° | 106.1° |
O2 | C2 | C3 | H3 | 176.7° | 14.9° |
C4 | C3 | C15 | H3 | 1.1° | 121.2° |
C3 | C4 | O4 | C5 | 179.9° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 1.7° |
C3 | C4 | C5 | H5 | 179.9° | 178.3° |
C4 | C3 | C15 | O15 | 65.3° | 27.8° |
C4 | C3 | C15 | C16 | 115.4° | 152.2° |
C15 | C3 | C4 | O4 | 0.2° | 82.6° |
C15 | C3 | C4 | C5 | 179.7° | 97.4° |
C3 | C15 | O15 | C16 | 179.2° | 180.0° |
C3 | C15 | C16 | C17 | 122.8° | 0.0° |
C3 | C15 | C16 | C18 | 56.7° | 180.0° |
H3 | C3 | C4 | O4 | 1.4° | 38.6° |
H3 | C3 | C4 | C5 | 178.7° | 141.4° |
H3 | C3 | C15 | O15 | 64.2° | 148.9° |
H3 | C3 | C15 | C16 | 116.5° | 31.1° |
O4 | C4 | C5 | C6 | 179.9° | 178.3° |
O4 | C4 | C5 | H5 | 0.0° | 1.7° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 179.6° | 179.3° |
C5 | C6 | C7 | C8 | 38.9° | 120.0° |
C5 | C6 | C7 | C9 | 83.9° | 120.0° |
C5 | C6 | C7 | H7 | 157.5° | 0.0° |
H5 | C5 | C6 | C7 | 0.3° | 0.7° |
C6 | C7 | C8 | C9 | 124.7° | 120.0° |
C6 | C7 | C8 | H7 | 116.3° | 120.0° |
C6 | C7 | C9 | H7 | 116.4° | 120.0° |
C6 | C7 | C8 | H8 | 113.9° | 60.0° |
C6 | C7 | C8 | H8A | 6.1° | 60.0° |
C6 | C7 | C8 | H8B | 126.1° | 180.0° |
C6 | C7 | C9 | C10 | 103.7° | 175.0° |
C6 | C7 | C9 | H9 | 16.3° | 55.0° |
C6 | C7 | C9 | H9A | 138.7° | 65.0° |
C8 | C7 | C9 | H7 | 118.8° | 120.0° |
C7 | C8 | H8 | H8A | 120.0° | 119.9° |
C7 | C8 | H8 | H8B | 120.0° | 120.0° |
C7 | C8 | H8A | H8B | 120.0° | 120.0° |
C8 | C7 | C9 | C10 | 131.5° | 65.0° |
C8 | C7 | C9 | H9 | 108.5° | 175.0° |
C8 | C7 | C9 | H9A | 13.8° | 55.0° |
C9 | C7 | C8 | H8 | 10.8° | 60.0° |
C9 | C7 | C8 | H8A | 130.8° | 180.0° |
C9 | C7 | C8 | H8B | 109.2° | 60.0° |
C7 | C9 | C10 | H9 | 120.0° | 120.0° |
C7 | C9 | C10 | H9A | 117.7° | 119.9° |
C7 | C9 | H9 | H9A | 117.9° | 120.0° |
C7 | C9 | C10 | C11 | 170.3° | 180.0° |
C7 | C9 | C10 | H10 | 50.3° | 60.0° |
C7 | C9 | C10 | H10A | 70.4° | 60.0° |
H7 | C7 | C8 | H8 | 129.7° | 180.0° |
H7 | C7 | C8 | H8A | 110.3° | 60.0° |
H7 | C7 | C8 | H8B | 9.7° | 60.0° |
H7 | C7 | C9 | C10 | 12.7° | 55.0° |
H7 | C7 | C9 | H9 | 132.7° | 65.0° |
H7 | C7 | C9 | H9A | 105.0° | 175.0° |
H8 | C8 | H8A | H8B | 120.0° | 120.0° |
C10 | C9 | H9 | H9A | 117.9° | 120.0° |
C9 | C10 | C11 | H10 | 120.0° | 120.0° |
C9 | C10 | C11 | H10A | 119.3° | 120.0° |
C9 | C10 | H10 | H10A | 119.3° | 120.0° |
C9 | C10 | C11 | C12 | 168.1° | 180.0° |
C9 | C10 | C11 | H11 | 71.9° | 60.0° |
C9 | C10 | C11 | H11A | 56.0° | 60.0° |
H9 | C9 | C10 | C11 | 69.7° | 60.0° |
H9 | C9 | C10 | H10 | 170.3° | 180.0° |
H9 | C9 | C10 | H10A | 49.6° | 60.0° |
H9A | C9 | C10 | C11 | 52.7° | 60.1° |
H9A | C9 | C10 | H10 | 67.3° | 60.0° |
H9A | C9 | C10 | H10A | 172.0° | 180.0° |
C11 | C10 | H10 | H10A | 119.3° | 120.0° |
C10 | C11 | C12 | H11 | 120.0° | 120.0° |
C10 | C11 | C12 | H11A | 112.1° | 119.9° |
C10 | C11 | H11 | H11A | 113.7° | 120.0° |
C10 | C11 | C12 | N12 | 179.9° | 125.0° |
C10 | C11 | C12 | H12 | 0.1° | 55.0° |
H10 | C10 | C11 | C12 | 48.1° | 59.9° |
H10 | C10 | C11 | H11 | 168.1° | 180.0° |
H10 | C10 | C11 | H11A | 64.0° | 60.0° |
H10A | C10 | C11 | C12 | 72.6° | 60.0° |
H10A | C10 | C11 | H11 | 47.4° | 60.0° |
H10A | C10 | C11 | H11A | 175.3° | 180.0° |
C12 | C11 | H11 | H11A | 113.7° | 120.0° |
C11 | C12 | N12 | H12 | 180.0° | 180.0° |
C11 | C12 | N12 | C13 | 180.0° | 180.0° |
H11 | C11 | C12 | N12 | 60.1° | 5.0° |
H11 | C11 | C12 | H12 | 119.9° | 175.0° |
H11A | C11 | C12 | N12 | 67.9° | 115.0° |
H11A | C11 | C12 | H12 | 112.2° | 65.0° |
C12 | N12 | C13 | O13 | 0.1° | 0.1° |
C12 | N12 | C13 | O14 | 180.0° | 180.0° |
H12 | C12 | N12 | C13 | 0.0° | 0.0° |
N12 | C13 | O13 | O14 | 179.9° | 179.9° |
N12 | C13 | O14 | C14 | 177.9° | 180.0° |
O13 | C13 | O14 | C14 | 2.0° | 0.1° |
C13 | O14 | C14 | H14 | 52.2° | 180.0° |
C13 | O14 | C14 | H14A | 67.8° | 60.1° |
C13 | O14 | C14 | H14B | 172.2° | 60.0° |
O14 | C14 | H14 | H14A | 120.0° | 119.9° |
O14 | C14 | H14 | H14B | 120.0° | 120.0° |
O14 | C14 | H14A | H14B | 120.0° | 120.1° |
H14 | C14 | H14A | H14B | 120.0° | 120.0° |
O15 | C15 | C16 | C17 | 56.4° | 180.0° |
O15 | C15 | C16 | C18 | 124.0° | 0.0° |
C15 | C16 | C17 | C18 | 179.5° | 179.9° |
C15 | C16 | C17 | H17 | 14.5° | 90.0° |
C15 | C16 | C17 | H17A | 134.6° | 150.0° |
C15 | C16 | C17 | H17B | 105.4° | 30.1° |
C15 | C16 | C18 | C19 | 179.8° | 180.0° |
C15 | C16 | C18 | H18 | 0.2° | 0.0° |
C16 | C17 | H17 | H17A | 120.0° | 119.9° |
C16 | C17 | H17 | H17B | 119.9° | 120.0° |
C16 | C17 | H17A | H17B | 120.0° | 119.9° |
C17 | C16 | C18 | C19 | 0.3° | 0.0° |
C17 | C16 | C18 | H18 | 179.7° | 180.0° |
C18 | C16 | C17 | H17 | 165.9° | 89.9° |
C18 | C16 | C17 | H17A | 45.9° | 30.1° |
C18 | C16 | C17 | H17B | 74.1° | 150.0° |
C16 | C18 | C19 | H18 | 180.0° | 180.0° |
C16 | C18 | C19 | C20 | 179.5° | 180.0° |
C16 | C18 | C19 | H19 | 0.5° | 0.0° |
H17 | C17 | H17A | H17B | 120.0° | 120.1° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.2° | 0.0° |
C18 | C19 | C20 | C22 | 179.7° | 180.0° |
H18 | C18 | C19 | C20 | 0.5° | 0.0° |
H18 | C18 | C19 | H19 | 179.5° | 180.0° |
C19 | C20 | C21 | C22 | 179.5° | 180.0° |
C19 | C20 | C21 | H21 | 165.8° | 90.0° |
C19 | C20 | C21 | H21A | 74.2° | 149.9° |
C19 | C20 | C21 | H21B | 45.8° | 30.0° |
C19 | C20 | C22 | C23 | 111.0° | 95.0° |
C19 | C20 | C22 | H22 | 129.0° | 145.0° |
C19 | C20 | C22 | H22A | 7.5° | 25.0° |
H19 | C19 | C20 | C21 | 179.8° | 180.0° |
H19 | C19 | C20 | C22 | 0.3° | 0.0° |
C20 | C21 | H21 | H21A | 120.0° | 120.1° |
C20 | C21 | H21 | H21B | 120.0° | 120.0° |
C20 | C21 | H21A | H21B | 120.0° | 120.0° |
C21 | C20 | C22 | C23 | 69.5° | 85.0° |
C21 | C20 | C22 | H22 | 50.5° | 35.0° |
C21 | C20 | C22 | H22A | 172.0° | 155.0° |
C22 | C20 | C21 | H21 | 13.7° | 90.0° |
C22 | C20 | C21 | H21A | 106.3° | 30.0° |
C22 | C20 | C21 | H21B | 133.7° | 150.0° |
C20 | C22 | C23 | H22 | 120.0° | 120.0° |
C20 | C22 | C23 | H22A | 118.5° | 120.0° |
C20 | C22 | H22 | H22A | 118.5° | 120.0° |
C20 | C22 | C23 | C24 | 179.3° | 180.0° |
C20 | C22 | C23 | H23 | 60.7° | 60.0° |
C20 | C22 | C23 | H23A | 60.0° | 60.0° |
H21 | C21 | H21A | H21B | 120.0° | 119.9° |
C23 | C22 | H22 | H22A | 118.6° | 120.0° |
C22 | C23 | C24 | H23 | 120.0° | 120.0° |
C22 | C23 | C24 | H23A | 119.3° | 120.0° |
C22 | C23 | H23 | H23A | 119.3° | 120.0° |
C22 | C23 | C24 | H24 | 72.5° | 180.0° |
C22 | C23 | C24 | H24A | 167.4° | 60.0° |
C22 | C23 | C24 | H24B | 47.5° | 60.0° |
H22 | C22 | C23 | C24 | 59.3° | 60.0° |
H22 | C22 | C23 | H23 | 179.3° | 180.0° |
H22 | C22 | C23 | H23A | 60.0° | 60.0° |
H22A | C22 | C23 | C24 | 62.2° | 60.0° |
H22A | C22 | C23 | H23 | 57.8° | 60.0° |
H22A | C22 | C23 | H23A | 178.5° | 180.0° |
C24 | C23 | H23 | H23A | 119.3° | 120.0° |
C23 | C24 | H24 | H24A | 120.0° | 120.0° |
C23 | C24 | H24 | H24B | 120.0° | 120.0° |
C23 | C24 | H24A | H24B | 120.0° | 120.0° |
H23 | C23 | C24 | H24 | 47.5° | 60.0° |
H23 | C23 | C24 | H24A | 72.5° | 180.0° |
H23 | C23 | C24 | H24B | 167.5° | 60.0° |
H23A | C23 | C24 | H24 | 168.2° | 60.1° |
H23A | C23 | C24 | H24A | 48.1° | 60.0° |
H23A | C23 | C24 | H24B | 71.8° | 180.0° |
H24 | C24 | H24A | H24B | 120.0° | 119.9° |