X7A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O19 | B7 | sing | 1.37Å | 1.49Å | |
N2 | C1 | sing | 1.47Å | 1.47Å | |
O21 | C18 | doub | 1.21Å | 1.25Å | |
O9 | B7 | sing | 1.37Å | 1.50Å | |
B7 | C6 | sing | 1.60Å | 1.59Å | |
B7 | O8 | sing | 1.37Å | 1.54Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C1 | C18 | sing | 1.51Å | 1.51Å | |
C1 | C3 | sing | 1.53Å | 1.53Å | |
C1 | C10 | sing | 1.53Å | 1.52Å | |
C18 | O20 | sing | 1.34Å | 1.24Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C17 | N12 | sing | 1.47Å | 1.47Å | |
C11 | C10 | sing | 1.53Å | 1.52Å | |
C11 | N12 | sing | 1.47Å | 1.48Å | |
C16 | C15 | sing | 1.53Å | 1.52Å | |
N12 | C13 | sing | 1.47Å | 1.47Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
O20 | H1 | sing | 0.97Å | 0.95Å | |
N2 | H2 | sing | 1.01Å | 1.00Å | |
N2 | H3 | sing | 1.01Å | 1.00Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
O8 | H13 | sing | 0.97Å | 0.95Å | |
O9 | H14 | sing | 0.97Å | 0.95Å | |
O19 | H15 | sing | 0.97Å | 0.95Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C13 | H21 | sing | 1.09Å | 1.10Å | |
C13 | H22 | sing | 1.09Å | 1.10Å | |
C14 | H23 | sing | 1.09Å | 1.10Å | |
C14 | H24 | sing | 1.09Å | 1.10Å | |
C15 | H25 | sing | 1.09Å | 1.10Å | |
C15 | H26 | sing | 1.09Å | 1.10Å | |
C16 | H27 | sing | 1.09Å | 1.10Å | |
C16 | H28 | sing | 1.09Å | 1.10Å | |
C17 | H29 | sing | 1.09Å | 1.10Å | |
C17 | H30 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O19 | B7 | O9 | 111.6° | 109.5° |
O19 | B7 | C6 | 119.8° | 109.5° |
O19 | B7 | O8 | 101.1° | 109.5° |
B7 | O19 | H15 | 109.5° | 114.0° |
N2 | C1 | C18 | 107.6° | 109.5° |
N2 | C1 | C3 | 110.8° | 109.5° |
N2 | C1 | C10 | 109.9° | 109.5° |
C1 | N2 | H2 | 109.5° | 111.0° |
C1 | N2 | H3 | 109.5° | 111.0° |
O21 | C18 | C1 | 119.3° | 120.0° |
O21 | C18 | O20 | 122.3° | 120.0° |
O9 | B7 | C6 | 116.2° | 109.5° |
O9 | B7 | O8 | 101.2° | 109.4° |
B7 | O9 | H14 | 109.5° | 114.0° |
C6 | B7 | O8 | 103.2° | 109.5° |
B7 | C6 | C5 | 115.6° | 109.5° |
B7 | C6 | H11 | 108.0° | 109.5° |
B7 | C6 | H12 | 107.9° | 109.5° |
B7 | O8 | H13 | 109.5° | 114.0° |
C6 | C5 | C4 | 109.4° | 109.5° |
C6 | C5 | H9 | 109.5° | 109.4° |
C6 | C5 | H10 | 109.5° | 109.5° |
C5 | C6 | H11 | 107.9° | 109.5° |
C5 | C6 | H12 | 107.9° | 109.5° |
C5 | C4 | C3 | 111.5° | 109.5° |
C5 | C4 | H7 | 109.0° | 109.4° |
C5 | C4 | H8 | 108.9° | 109.5° |
C4 | C5 | H9 | 109.5° | 109.5° |
C4 | C5 | H10 | 109.5° | 109.5° |
C4 | C3 | C1 | 115.4° | 109.5° |
C4 | C3 | H5 | 108.0° | 109.4° |
C4 | C3 | H6 | 108.0° | 109.5° |
C3 | C4 | H7 | 109.0° | 109.5° |
C3 | C4 | H8 | 109.0° | 109.5° |
C18 | C1 | C3 | 112.4° | 109.4° |
C18 | C1 | C10 | 109.8° | 109.5° |
C1 | C18 | O20 | 118.4° | 120.0° |
C3 | C1 | C10 | 106.3° | 109.5° |
C1 | C3 | H5 | 107.9° | 109.5° |
C1 | C3 | H6 | 108.0° | 109.4° |
C1 | C10 | C11 | 113.0° | 109.5° |
C1 | C10 | H16 | 108.6° | 109.5° |
C1 | C10 | H17 | 108.6° | 109.4° |
C18 | O20 | H1 | 109.5° | 117.1° |
C16 | C17 | N12 | 110.4° | 109.5° |
C17 | C16 | C15 | 110.8° | 109.3° |
C17 | C16 | H27 | 109.1° | 109.5° |
C17 | C16 | H28 | 109.1° | 109.6° |
C16 | C17 | H29 | 109.2° | 109.5° |
C16 | C17 | H30 | 109.2° | 109.5° |
C17 | N12 | C11 | 108.9° | 111.0° |
C17 | N12 | C13 | 109.3° | 111.2° |
N12 | C17 | H29 | 109.3° | 109.5° |
N12 | C17 | H30 | 109.3° | 109.5° |
C10 | C11 | N12 | 111.7° | 109.5° |
C11 | C10 | H16 | 108.6° | 109.5° |
C11 | C10 | H17 | 108.6° | 109.5° |
C10 | C11 | H18 | 108.9° | 109.5° |
C10 | C11 | H19 | 108.9° | 109.5° |
C11 | N12 | C13 | 112.9° | 111.0° |
N12 | C11 | H18 | 108.9° | 109.5° |
N12 | C11 | H19 | 108.9° | 109.4° |
C16 | C15 | C14 | 110.1° | 109.2° |
C16 | C15 | H25 | 109.3° | 109.6° |
C16 | C15 | H26 | 109.3° | 109.6° |
C15 | C16 | H27 | 109.2° | 109.5° |
C15 | C16 | H28 | 109.2° | 109.5° |
N12 | C13 | C14 | 108.7° | 109.5° |
N12 | C13 | H21 | 109.7° | 109.5° |
N12 | C13 | H22 | 109.7° | 109.5° |
C13 | C14 | C15 | 110.4° | 109.3° |
C14 | C13 | H21 | 109.7° | 109.4° |
C14 | C13 | H22 | 109.6° | 109.4° |
C13 | C14 | H23 | 109.2° | 109.5° |
C13 | C14 | H24 | 109.2° | 109.5° |
C15 | C14 | H23 | 109.2° | 109.5° |
C15 | C14 | H24 | 109.2° | 109.5° |
C14 | C15 | H25 | 109.3° | 109.5° |
C14 | C15 | H26 | 109.3° | 109.5° |
H2 | N2 | H3 | 109.5° | 110.9° |
H5 | C3 | H6 | 109.5° | 109.5° |
H7 | C4 | H8 | 109.5° | 109.5° |
H9 | C5 | H10 | 109.5° | 109.5° |
H11 | C6 | H12 | 109.5° | 109.5° |
H16 | C10 | H17 | 109.5° | 109.5° |
H18 | C11 | H19 | 109.5° | 109.4° |
H21 | C13 | H22 | 109.4° | 109.5° |
H23 | C14 | H24 | 109.5° | 109.5° |
H25 | C15 | H26 | 109.5° | 109.5° |
H27 | C16 | H28 | 109.5° | 109.5° |
H29 | C17 | H30 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | B7 | O9 | C6 | 142.3° | 120.1° |
O19 | B7 | O9 | O8 | 106.8° | 120.0° |
O19 | B7 | C6 | O8 | 111.2° | 120.0° |
O19 | B7 | C6 | C5 | 50.4° | 60.0° |
O19 | B7 | C6 | H11 | 171.3° | 180.0° |
O19 | B7 | C6 | H12 | 70.4° | 60.0° |
O19 | B7 | O8 | H13 | 180.0° | 60.0° |
O19 | B7 | O9 | H14 | 180.0° | 60.0° |
N2 | C1 | C18 | O21 | 2.5° | 145.0° |
N2 | C1 | C3 | C4 | 72.3° | 60.0° |
N2 | C1 | C18 | C3 | 122.3° | 120.0° |
N2 | C1 | C18 | C10 | 119.6° | 120.0° |
N2 | C1 | C3 | C10 | 119.3° | 120.0° |
N2 | C1 | C18 | O20 | 178.2° | 34.9° |
N2 | C1 | C10 | C11 | 66.4° | 55.0° |
C1 | N2 | H2 | H3 | 120.0° | 123.9° |
N2 | C1 | C3 | H5 | 48.6° | 180.0° |
N2 | C1 | C3 | H6 | 166.9° | 60.0° |
N2 | C1 | C10 | H16 | 54.1° | 65.0° |
N2 | C1 | C10 | H17 | 173.0° | 175.0° |
O21 | C18 | C1 | O20 | 179.3° | 180.0° |
O21 | C18 | C1 | C3 | 124.8° | 95.0° |
O21 | C18 | C1 | C10 | 117.1° | 25.0° |
O21 | C18 | O20 | H1 | 0.0° | 0.0° |
O9 | B7 | C6 | O8 | 109.8° | 119.9° |
O9 | B7 | C6 | C5 | 170.6° | 180.0° |
O9 | B7 | C6 | H11 | 49.7° | 59.9° |
O9 | B7 | C6 | H12 | 68.6° | 60.1° |
O9 | B7 | O8 | H13 | 65.2° | 180.0° |
O9 | B7 | O19 | H15 | 180.0° | 59.9° |
B7 | C6 | C5 | H11 | 120.9° | 120.0° |
B7 | C6 | C5 | H12 | 120.9° | 120.0° |
B7 | C6 | C5 | C4 | 151.4° | 180.0° |
B7 | C6 | C5 | H9 | 31.3° | 60.0° |
B7 | C6 | C5 | H10 | 88.7° | 60.0° |
B7 | C6 | H11 | H12 | 117.2° | 120.0° |
C6 | B7 | O8 | H13 | 55.4° | 60.1° |
C6 | B7 | O9 | H14 | 37.7° | 60.0° |
C6 | B7 | O19 | H15 | 39.3° | 180.0° |
O8 | B7 | C6 | C5 | 60.8° | 60.0° |
O8 | B7 | C6 | H11 | 60.1° | 60.0° |
O8 | B7 | C6 | H12 | 178.3° | 180.0° |
O8 | B7 | O9 | H14 | 73.2° | 180.0° |
O8 | B7 | O19 | H15 | 73.1° | 60.0° |
C6 | C5 | C4 | H9 | 120.0° | 120.0° |
C6 | C5 | C4 | H10 | 120.0° | 120.0° |
C6 | C5 | C4 | C3 | 169.6° | 180.0° |
C6 | C5 | C4 | H7 | 49.3° | 60.0° |
C6 | C5 | C4 | H8 | 70.1° | 60.0° |
C6 | C5 | H9 | H10 | 120.0° | 120.0° |
C5 | C6 | H11 | H12 | 117.2° | 120.0° |
C5 | C4 | C3 | H7 | 120.3° | 120.0° |
C5 | C4 | C3 | H8 | 120.3° | 120.0° |
C5 | C4 | C3 | C1 | 169.8° | 180.0° |
C5 | C4 | C3 | H5 | 49.0° | 60.0° |
C5 | C4 | C3 | H6 | 69.3° | 60.0° |
C5 | C4 | H7 | H8 | 119.0° | 120.0° |
C4 | C5 | H9 | H10 | 120.0° | 120.0° |
C4 | C5 | C6 | H11 | 87.8° | 60.0° |
C4 | C5 | C6 | H12 | 30.5° | 60.0° |
C4 | C3 | C1 | C18 | 48.2° | 60.0° |
C4 | C3 | C1 | H5 | 120.9° | 120.0° |
C4 | C3 | C1 | H6 | 120.9° | 120.0° |
C4 | C3 | C1 | C10 | 168.4° | 180.0° |
C4 | C3 | H5 | H6 | 117.3° | 120.0° |
C3 | C4 | H7 | H8 | 119.1° | 120.0° |
C3 | C4 | C5 | H9 | 70.4° | 60.0° |
C3 | C4 | C5 | H10 | 49.6° | 60.0° |
C18 | C1 | C3 | C10 | 120.2° | 120.0° |
C18 | C1 | C10 | C11 | 51.8° | 65.0° |
C1 | C18 | O20 | H1 | 179.3° | 180.0° |
C18 | C1 | N2 | H2 | 180.0° | 180.0° |
C18 | C1 | N2 | H3 | 60.0° | 56.1° |
C18 | C1 | C3 | H5 | 169.0° | 60.0° |
C18 | C1 | C3 | H6 | 72.7° | 180.0° |
C18 | C1 | C10 | H16 | 172.3° | 174.9° |
C18 | C1 | C10 | H17 | 68.7° | 55.0° |
C3 | C1 | C18 | O20 | 55.9° | 85.1° |
C3 | C1 | C10 | C11 | 173.6° | 175.0° |
C3 | C1 | N2 | H2 | 56.7° | 60.0° |
C3 | C1 | N2 | H3 | 176.7° | 176.1° |
C1 | C3 | H5 | H6 | 117.3° | 120.0° |
C1 | C3 | C4 | H7 | 69.8° | 60.0° |
C1 | C3 | C4 | H8 | 49.5° | 60.0° |
C3 | C1 | C10 | H16 | 65.8° | 55.0° |
C3 | C1 | C10 | H17 | 53.1° | 65.0° |
C10 | C1 | C18 | O20 | 62.2° | 155.0° |
C1 | C10 | C11 | H16 | 120.5° | 120.0° |
C1 | C10 | C11 | H17 | 120.5° | 119.9° |
C1 | C10 | C11 | N12 | 171.6° | 180.0° |
C10 | C1 | N2 | H2 | 60.4° | 60.0° |
C10 | C1 | N2 | H3 | 59.6° | 63.9° |
C10 | C1 | C3 | H5 | 70.8° | 60.0° |
C10 | C1 | C3 | H6 | 47.5° | 60.0° |
C1 | C10 | H16 | H17 | 118.4° | 119.9° |
C1 | C10 | C11 | H18 | 68.0° | 60.0° |
C1 | C10 | C11 | H19 | 51.3° | 60.0° |
C16 | C17 | N12 | H29 | 120.1° | 120.1° |
C16 | C17 | N12 | H30 | 120.1° | 120.1° |
C16 | C17 | N12 | C11 | 173.3° | 174.1° |
C17 | C16 | C15 | H27 | 120.2° | 119.9° |
C17 | C16 | C15 | H28 | 120.2° | 120.0° |
C16 | C17 | N12 | C13 | 63.0° | 61.8° |
C17 | C16 | C15 | C14 | 52.1° | 57.7° |
C17 | C16 | C15 | H25 | 172.2° | 62.3° |
C17 | C16 | C15 | H26 | 68.0° | 177.6° |
C17 | C16 | H27 | H28 | 119.4° | 120.1° |
C16 | C17 | H29 | H30 | 119.5° | 120.0° |
C17 | N12 | C11 | C10 | 147.4° | 65.8° |
C17 | N12 | C11 | C13 | 121.6° | 124.2° |
N12 | C17 | C16 | C15 | 56.6° | 59.2° |
C17 | N12 | C13 | C14 | 64.6° | 61.7° |
C17 | N12 | C11 | H18 | 92.3° | 54.2° |
C17 | N12 | C11 | H19 | 27.1° | 174.2° |
C17 | N12 | C13 | H21 | 55.4° | 58.2° |
C17 | N12 | C13 | H22 | 175.6° | 178.3° |
N12 | C17 | C16 | H27 | 63.6° | 179.1° |
N12 | C17 | C16 | H28 | 176.8° | 60.8° |
N12 | C17 | H29 | H30 | 119.6° | 119.9° |
C10 | C11 | N12 | H18 | 120.3° | 120.0° |
C10 | C11 | N12 | H19 | 120.3° | 120.0° |
C10 | C11 | N12 | C13 | 25.9° | 170.0° |
C11 | C10 | H16 | H17 | 118.4° | 120.0° |
C10 | C11 | H18 | H19 | 119.0° | 120.1° |
C11 | N12 | C13 | C14 | 174.1° | 174.2° |
N12 | C11 | C10 | H16 | 51.1° | 59.9° |
N12 | C11 | C10 | H17 | 67.8° | 60.1° |
N12 | C11 | H18 | H19 | 119.0° | 119.9° |
C11 | N12 | C13 | H21 | 66.0° | 65.8° |
C11 | N12 | C13 | H22 | 54.3° | 54.2° |
C11 | N12 | C17 | H29 | 66.6° | 54.1° |
C11 | N12 | C17 | H30 | 53.2° | 65.8° |
C16 | C15 | C14 | C13 | 54.4° | 57.7° |
C16 | C15 | C14 | H25 | 120.1° | 119.9° |
C16 | C15 | C14 | H26 | 120.1° | 120.0° |
C16 | C15 | C14 | H23 | 174.6° | 177.6° |
C16 | C15 | C14 | H24 | 65.7° | 62.3° |
C16 | C15 | H25 | H26 | 119.7° | 120.2° |
C15 | C16 | H27 | H28 | 119.4° | 120.1° |
C15 | C16 | C17 | H29 | 63.5° | 179.2° |
C15 | C16 | C17 | H30 | 176.8° | 60.9° |
N12 | C13 | C14 | H21 | 119.9° | 120.0° |
N12 | C13 | C14 | H22 | 119.9° | 120.0° |
N12 | C13 | C14 | C15 | 60.6° | 59.2° |
C13 | N12 | C11 | H18 | 146.2° | 70.0° |
C13 | N12 | C11 | H19 | 94.5° | 49.9° |
N12 | C13 | H21 | H22 | 120.4° | 120.0° |
N12 | C13 | C14 | H23 | 179.3° | 179.1° |
N12 | C13 | C14 | H24 | 59.6° | 60.8° |
C13 | N12 | C17 | H29 | 57.2° | 178.2° |
C13 | N12 | C17 | H30 | 176.9° | 58.3° |
C13 | C14 | C15 | H23 | 120.2° | 119.9° |
C13 | C14 | C15 | H24 | 120.1° | 120.0° |
C14 | C13 | H21 | H22 | 120.3° | 119.9° |
C13 | C14 | H23 | H24 | 119.5° | 120.1° |
C13 | C14 | C15 | H25 | 174.5° | 62.3° |
C13 | C14 | C15 | H26 | 65.7° | 177.6° |
C15 | C14 | C13 | H21 | 59.3° | 60.8° |
C15 | C14 | C13 | H22 | 179.5° | 179.2° |
C15 | C14 | H23 | H24 | 119.6° | 120.1° |
C14 | C15 | H25 | H26 | 119.7° | 120.1° |
C14 | C15 | C16 | H27 | 68.1° | 177.6° |
C14 | C15 | C16 | H28 | 172.3° | 62.3° |
H5 | C3 | C4 | H7 | 169.3° | 180.0° |
H5 | C3 | C4 | H8 | 71.3° | 60.0° |
H6 | C3 | C4 | H7 | 51.0° | 60.0° |
H6 | C3 | C4 | H8 | 170.4° | 180.0° |
H7 | C4 | C5 | H9 | 169.3° | 180.0° |
H7 | C4 | C5 | H10 | 70.7° | 60.0° |
H8 | C4 | C5 | H9 | 49.9° | 60.0° |
H8 | C4 | C5 | H10 | 170.0° | 180.0° |
H9 | C5 | C6 | H11 | 152.2° | 180.0° |
H9 | C5 | C6 | H12 | 89.5° | 60.0° |
H10 | C5 | C6 | H11 | 32.2° | 60.0° |
H10 | C5 | C6 | H12 | 150.5° | 180.0° |
H16 | C10 | C11 | H18 | 171.4° | 180.0° |
H16 | C10 | C11 | H19 | 69.2° | 60.0° |
H17 | C10 | C11 | H18 | 52.5° | 59.9° |
H17 | C10 | C11 | H19 | 171.8° | 180.0° |
H21 | C13 | C14 | H23 | 60.8° | 59.1° |
H21 | C13 | C14 | H24 | 179.5° | 179.2° |
H22 | C13 | C14 | H23 | 59.4° | 60.9° |
H22 | C13 | C14 | H24 | 60.3° | 59.2° |
H23 | C14 | C15 | H25 | 65.3° | 57.6° |
H23 | C14 | C15 | H26 | 54.4° | 62.4° |
H24 | C14 | C15 | H25 | 54.4° | 177.8° |
H24 | C14 | C15 | H26 | 174.2° | 57.7° |
H25 | C15 | C16 | H27 | 52.0° | 57.7° |
H25 | C15 | C16 | H28 | 67.6° | 177.7° |
H26 | C15 | C16 | H27 | 171.8° | 62.5° |
H26 | C15 | C16 | H28 | 52.2° | 57.6° |
H27 | C16 | C17 | H29 | 176.3° | 60.8° |
H27 | C16 | C17 | H30 | 56.6° | 59.1° |
H28 | C16 | C17 | H29 | 56.7° | 59.3° |
H28 | C16 | C17 | H30 | 63.0° | 179.2° |