X8A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | N6 | sing | 1.47Å | 1.45Å | |
O22 | B19 | sing | 1.37Å | 1.52Å | |
N6 | C1 | sing | 1.47Å | 1.46Å | |
O21 | B19 | sing | 1.37Å | 1.51Å | |
O8 | C7 | doub | 1.21Å | 1.25Å | |
B19 | C5 | sing | 1.60Å | 1.59Å | |
B19 | O20 | sing | 1.37Å | 1.50Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C1 | C7 | sing | 1.51Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | C10 | sing | 1.53Å | 1.53Å | |
C7 | O9 | sing | 1.34Å | 1.23Å | |
C11 | C10 | sing | 1.53Å | 1.53Å | |
C11 | N12 | sing | 1.47Å | 1.48Å | |
C13 | N12 | sing | 1.47Å | 1.47Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
N12 | C17 | sing | 1.47Å | 1.47Å | |
C14 | C15 | sing | 1.53Å | 1.52Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
O9 | H1 | sing | 0.97Å | 0.95Å | |
N6 | H2 | sing | 1.01Å | 1.00Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.09Å | 1.10Å | |
C4 | H11 | sing | 1.09Å | 1.10Å | |
C4 | H12 | sing | 1.09Å | 1.10Å | |
C5 | H13 | sing | 1.09Å | 1.10Å | |
C5 | H14 | sing | 1.09Å | 1.10Å | |
O22 | H15 | sing | 0.97Å | 0.95Å | |
O21 | H16 | sing | 0.97Å | 0.95Å | |
O20 | H17 | sing | 0.97Å | 0.95Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C10 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C11 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H23 | sing | 1.09Å | 1.10Å | |
C17 | H24 | sing | 1.09Å | 1.10Å | |
C16 | H25 | sing | 1.09Å | 1.10Å | |
C16 | H26 | sing | 1.09Å | 1.10Å | |
C15 | H27 | sing | 1.09Å | 1.10Å | |
C15 | H28 | sing | 1.09Å | 1.10Å | |
C14 | H29 | sing | 1.09Å | 1.10Å | |
C14 | H30 | sing | 1.09Å | 1.10Å | |
C13 | H31 | sing | 1.09Å | 1.10Å | |
C13 | H32 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | N6 | C1 | 124.9° | 111.0° |
C18 | N6 | H2 | 105.5° | 111.0° |
N6 | C18 | H4 | 109.5° | 109.5° |
N6 | C18 | H5 | 109.5° | 109.5° |
N6 | C18 | H6 | 109.4° | 109.5° |
O22 | B19 | O21 | 98.0° | 109.5° |
O22 | B19 | C5 | 104.1° | 109.5° |
O22 | B19 | O20 | 101.9° | 109.4° |
B19 | O22 | H15 | 109.5° | 114.0° |
N6 | C1 | C7 | 109.1° | 109.4° |
N6 | C1 | C2 | 108.7° | 109.5° |
N6 | C1 | C10 | 110.9° | 109.5° |
C1 | N6 | H2 | 105.5° | 111.1° |
O21 | B19 | C5 | 118.1° | 109.5° |
O21 | B19 | O20 | 112.8° | 109.5° |
B19 | O21 | H16 | 109.5° | 114.0° |
O8 | C7 | C1 | 119.2° | 120.0° |
O8 | C7 | O9 | 118.9° | 120.0° |
C5 | B19 | O20 | 117.7° | 109.5° |
B19 | C5 | C4 | 114.8° | 109.5° |
B19 | C5 | H13 | 108.1° | 109.5° |
B19 | C5 | H14 | 108.1° | 109.4° |
B19 | O20 | H17 | 109.5° | 114.1° |
C5 | C4 | C3 | 111.9° | 109.5° |
C5 | C4 | H11 | 108.9° | 109.5° |
C5 | C4 | H12 | 108.8° | 109.5° |
C4 | C5 | H13 | 108.1° | 109.5° |
C4 | C5 | H14 | 108.1° | 109.5° |
C4 | C3 | C2 | 113.4° | 109.4° |
C4 | C3 | H9 | 108.5° | 109.5° |
C4 | C3 | H10 | 108.5° | 109.5° |
C3 | C4 | H11 | 108.9° | 109.5° |
C3 | C4 | H12 | 108.9° | 109.5° |
C3 | C2 | C1 | 114.6° | 109.5° |
C3 | C2 | H7 | 108.2° | 109.5° |
C3 | C2 | H8 | 108.1° | 109.5° |
C2 | C3 | H9 | 108.5° | 109.5° |
C2 | C3 | H10 | 108.5° | 109.4° |
C7 | C1 | C2 | 111.4° | 109.5° |
C7 | C1 | C10 | 109.6° | 109.5° |
C1 | C7 | O9 | 121.8° | 120.0° |
C2 | C1 | C10 | 107.2° | 109.5° |
C1 | C2 | H7 | 108.1° | 109.5° |
C1 | C2 | H8 | 108.2° | 109.5° |
C1 | C10 | C11 | 112.6° | 109.5° |
C1 | C10 | H18 | 108.7° | 109.4° |
C1 | C10 | H19 | 108.7° | 109.5° |
C7 | O9 | H1 | 109.5° | 117.0° |
C10 | C11 | N12 | 109.8° | 109.4° |
C11 | C10 | H18 | 108.7° | 109.5° |
C11 | C10 | H19 | 108.7° | 109.5° |
C10 | C11 | H20 | 109.4° | 109.4° |
C10 | C11 | H21 | 109.4° | 109.4° |
C11 | N12 | C13 | 112.2° | 111.0° |
C11 | N12 | C17 | 111.0° | 111.0° |
N12 | C11 | H20 | 109.4° | 109.5° |
N12 | C11 | H21 | 109.4° | 109.5° |
N12 | C13 | C14 | 109.7° | 109.5° |
C13 | N12 | C17 | 108.6° | 111.2° |
N12 | C13 | H31 | 109.4° | 109.5° |
N12 | C13 | H32 | 109.4° | 109.4° |
C13 | C14 | C15 | 110.8° | 109.3° |
C13 | C14 | H29 | 109.1° | 109.5° |
C13 | C14 | H30 | 109.1° | 109.5° |
C14 | C13 | H31 | 109.4° | 109.5° |
C14 | C13 | H32 | 109.4° | 109.4° |
N12 | C17 | C16 | 109.1° | 109.5° |
N12 | C17 | H23 | 109.6° | 109.5° |
N12 | C17 | H24 | 109.6° | 109.5° |
C14 | C15 | C16 | 109.7° | 109.1° |
C14 | C15 | H27 | 109.5° | 109.5° |
C14 | C15 | H28 | 109.4° | 109.6° |
C15 | C14 | H29 | 109.1° | 109.5° |
C15 | C14 | H30 | 109.1° | 109.5° |
C17 | C16 | C15 | 111.4° | 109.3° |
C16 | C17 | H23 | 109.6° | 109.4° |
C16 | C17 | H24 | 109.6° | 109.5° |
C17 | C16 | H25 | 109.0° | 109.5° |
C17 | C16 | H26 | 109.0° | 109.5° |
C15 | C16 | H25 | 109.0° | 109.5° |
C15 | C16 | H26 | 109.0° | 109.5° |
C16 | C15 | H27 | 109.4° | 109.5° |
C16 | C15 | H28 | 109.4° | 109.6° |
H4 | C18 | H5 | 109.5° | 109.4° |
H4 | C18 | H6 | 109.4° | 109.5° |
H5 | C18 | H6 | 109.5° | 109.4° |
H7 | C2 | H8 | 109.5° | 109.5° |
H9 | C3 | H10 | 109.4° | 109.5° |
H11 | C4 | H12 | 109.5° | 109.4° |
H13 | C5 | H14 | 109.5° | 109.5° |
H18 | C10 | H19 | 109.4° | 109.5° |
H20 | C11 | H21 | 109.5° | 109.5° |
H23 | C17 | H24 | 109.5° | 109.5° |
H25 | C16 | H26 | 109.4° | 109.5° |
H27 | C15 | H28 | 109.5° | 109.5° |
H29 | C14 | H30 | 109.5° | 109.5° |
H31 | C13 | H32 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | N6 | C1 | H2 | 122.1° | 124.0° |
C18 | N6 | C1 | C7 | 171.8° | 180.0° |
C18 | N6 | C1 | C2 | 50.2° | 60.0° |
C18 | N6 | C1 | C10 | 67.4° | 60.0° |
N6 | C18 | H4 | H5 | 120.0° | 120.0° |
N6 | C18 | H4 | H6 | 120.0° | 120.1° |
N6 | C18 | H5 | H6 | 120.0° | 120.0° |
O22 | B19 | O21 | C5 | 110.8° | 120.0° |
O22 | B19 | O21 | O20 | 106.5° | 120.0° |
O22 | B19 | C5 | O20 | 111.8° | 120.0° |
O22 | B19 | C5 | C4 | 76.2° | 180.0° |
O22 | B19 | C5 | H13 | 163.1° | 60.0° |
O22 | B19 | C5 | H14 | 44.6° | 60.0° |
O22 | B19 | O21 | H16 | 180.0° | 180.0° |
O22 | B19 | O20 | H17 | 180.0° | 60.1° |
N6 | C1 | C7 | O8 | 3.2° | 145.0° |
N6 | C1 | C2 | C3 | 77.9° | 60.0° |
N6 | C1 | C7 | C2 | 120.0° | 120.0° |
N6 | C1 | C7 | C10 | 121.6° | 120.0° |
N6 | C1 | C2 | C10 | 119.9° | 120.0° |
N6 | C1 | C7 | O9 | 176.3° | 35.0° |
N6 | C1 | C10 | C11 | 57.7° | 55.0° |
C1 | N6 | C18 | H4 | 180.0° | 180.0° |
C1 | N6 | C18 | H5 | 60.0° | 60.0° |
C1 | N6 | C18 | H6 | 60.0° | 60.0° |
N6 | C1 | C2 | H7 | 42.9° | 180.0° |
N6 | C1 | C2 | H8 | 161.4° | 60.0° |
N6 | C1 | C10 | H18 | 62.8° | 65.0° |
N6 | C1 | C10 | H19 | 178.2° | 175.0° |
O21 | B19 | C5 | O20 | 140.9° | 120.0° |
O21 | B19 | C5 | C4 | 176.6° | 60.0° |
O21 | B19 | C5 | H13 | 55.8° | 180.0° |
O21 | B19 | C5 | H14 | 62.6° | 60.0° |
O21 | B19 | O22 | H15 | 180.0° | 180.0° |
O21 | B19 | O20 | H17 | 76.0° | 59.9° |
O8 | C7 | C1 | O9 | 179.5° | 179.9° |
O8 | C7 | C1 | C2 | 116.7° | 95.0° |
O8 | C7 | C1 | C10 | 124.8° | 25.0° |
O8 | C7 | O9 | H1 | 0.0° | 0.0° |
B19 | C5 | C4 | H13 | 120.8° | 120.0° |
B19 | C5 | C4 | H14 | 120.8° | 120.0° |
B19 | C5 | C4 | C3 | 171.3° | 180.0° |
B19 | C5 | C4 | H11 | 50.9° | 60.0° |
B19 | C5 | C4 | H12 | 68.3° | 60.0° |
B19 | C5 | H13 | H14 | 117.6° | 120.0° |
C5 | B19 | O22 | H15 | 58.3° | 60.0° |
C5 | B19 | O21 | H16 | 69.2° | 60.0° |
C5 | B19 | O20 | H17 | 66.9° | 179.9° |
O20 | B19 | C5 | C4 | 35.7° | 60.0° |
O20 | B19 | C5 | H13 | 85.1° | 60.0° |
O20 | B19 | C5 | H14 | 156.5° | 180.0° |
O20 | B19 | O22 | H15 | 64.6° | 60.0° |
O20 | B19 | O21 | H16 | 73.5° | 60.0° |
C5 | C4 | C3 | H11 | 120.4° | 120.0° |
C5 | C4 | C3 | H12 | 120.4° | 120.0° |
C5 | C4 | C3 | C2 | 177.8° | 180.0° |
C5 | C4 | C3 | H9 | 57.2° | 60.0° |
C5 | C4 | C3 | H10 | 61.6° | 60.0° |
C5 | C4 | H11 | H12 | 118.9° | 120.0° |
C4 | C5 | H13 | H14 | 117.5° | 120.0° |
C4 | C3 | C2 | H9 | 120.6° | 120.0° |
C4 | C3 | C2 | H10 | 120.6° | 120.0° |
C4 | C3 | C2 | C1 | 169.9° | 180.0° |
C4 | C3 | C2 | H7 | 49.1° | 60.0° |
C4 | C3 | C2 | H8 | 69.4° | 60.0° |
C4 | C3 | H9 | H10 | 118.2° | 120.1° |
C3 | C4 | H11 | H12 | 118.9° | 120.0° |
C3 | C4 | C5 | H13 | 67.9° | 60.0° |
C3 | C4 | C5 | H14 | 50.5° | 60.0° |
C3 | C2 | C1 | C7 | 42.4° | 60.0° |
C3 | C2 | C1 | H7 | 120.8° | 120.0° |
C3 | C2 | C1 | H8 | 120.7° | 120.0° |
C3 | C2 | C1 | C10 | 162.3° | 180.0° |
C3 | C2 | H7 | H8 | 117.6° | 120.0° |
C2 | C3 | H9 | H10 | 118.2° | 119.9° |
C2 | C3 | C4 | H11 | 61.8° | 60.0° |
C2 | C3 | C4 | H12 | 57.4° | 60.0° |
C7 | C1 | C2 | C10 | 119.9° | 120.0° |
C7 | C1 | C10 | C11 | 62.8° | 65.0° |
C1 | C7 | O9 | H1 | 179.5° | 179.9° |
C7 | C1 | N6 | H2 | 49.7° | 56.1° |
C7 | C1 | C2 | H7 | 163.1° | 60.0° |
C7 | C1 | C2 | H8 | 78.4° | 180.0° |
C7 | C1 | C10 | H18 | 176.7° | 175.0° |
C7 | C1 | C10 | H19 | 57.7° | 55.0° |
C2 | C1 | C7 | O9 | 63.8° | 85.0° |
C2 | C1 | C10 | C11 | 176.1° | 175.0° |
C2 | C1 | N6 | H2 | 71.9° | 63.9° |
C1 | C2 | H7 | H8 | 117.6° | 120.0° |
C1 | C2 | C3 | H9 | 69.5° | 60.0° |
C1 | C2 | C3 | H10 | 49.3° | 60.0° |
C2 | C1 | C10 | H18 | 55.7° | 55.0° |
C2 | C1 | C10 | H19 | 63.4° | 65.0° |
C10 | C1 | C7 | O9 | 54.7° | 155.0° |
C1 | C10 | C11 | H18 | 120.5° | 120.0° |
C1 | C10 | C11 | H19 | 120.5° | 120.0° |
C1 | C10 | C11 | N12 | 157.3° | 180.0° |
C10 | C1 | N6 | H2 | 170.5° | 176.1° |
C10 | C1 | C2 | H7 | 77.0° | 60.0° |
C10 | C1 | C2 | H8 | 41.5° | 60.0° |
C1 | C10 | H18 | H19 | 118.6° | 120.0° |
C1 | C10 | C11 | H20 | 82.6° | 60.0° |
C1 | C10 | C11 | H21 | 37.3° | 60.0° |
C10 | C11 | N12 | H20 | 120.0° | 120.0° |
C10 | C11 | N12 | H21 | 120.1° | 120.0° |
C10 | C11 | N12 | C13 | 178.5° | 65.8° |
C10 | C11 | N12 | C17 | 59.8° | 170.0° |
C11 | C10 | H18 | H19 | 118.6° | 120.0° |
C10 | C11 | H20 | H21 | 119.8° | 119.9° |
C11 | N12 | C13 | C17 | 123.1° | 124.1° |
C11 | N12 | C13 | C14 | 172.2° | 174.2° |
C11 | N12 | C17 | C16 | 171.5° | 174.1° |
N12 | C11 | C10 | H18 | 36.9° | 60.0° |
N12 | C11 | C10 | H19 | 82.2° | 60.0° |
N12 | C11 | H20 | H21 | 119.9° | 120.1° |
C11 | N12 | C17 | H23 | 51.5° | 54.2° |
C11 | N12 | C17 | H24 | 68.6° | 65.8° |
C11 | N12 | C13 | H31 | 67.8° | 65.8° |
C11 | N12 | C13 | H32 | 52.1° | 54.2° |
N12 | C13 | C14 | H31 | 120.0° | 120.0° |
N12 | C13 | C14 | H32 | 120.1° | 119.9° |
N12 | C13 | C14 | C15 | 58.6° | 59.2° |
C13 | N12 | C17 | C16 | 64.7° | 61.8° |
C13 | N12 | C11 | H20 | 61.5° | 174.2° |
C13 | N12 | C11 | H21 | 58.4° | 54.1° |
C13 | N12 | C17 | H23 | 175.3° | 178.3° |
C13 | N12 | C17 | H24 | 55.2° | 58.3° |
N12 | C13 | C14 | H29 | 178.8° | 60.8° |
N12 | C13 | C14 | H30 | 61.6° | 179.2° |
N12 | C13 | H31 | H32 | 119.9° | 119.9° |
C14 | C13 | N12 | C17 | 64.8° | 61.8° |
C13 | C14 | C15 | H29 | 120.2° | 120.0° |
C13 | C14 | C15 | H30 | 120.2° | 120.0° |
C13 | C14 | C15 | C16 | 51.8° | 57.7° |
C13 | C14 | C15 | H27 | 68.2° | 177.6° |
C13 | C14 | C15 | H28 | 171.8° | 62.3° |
C13 | C14 | H29 | H30 | 119.4° | 120.1° |
C14 | C13 | H31 | H32 | 119.9° | 120.0° |
N12 | C17 | C16 | H23 | 119.9° | 120.0° |
N12 | C17 | C16 | H24 | 119.9° | 120.1° |
N12 | C17 | C16 | C15 | 59.2° | 59.2° |
C17 | N12 | C11 | H20 | 60.2° | 50.0° |
C17 | N12 | C11 | H21 | 179.9° | 70.0° |
N12 | C17 | H23 | H24 | 120.2° | 120.0° |
N12 | C17 | C16 | H25 | 61.1° | 60.7° |
N12 | C17 | C16 | H26 | 179.6° | 179.2° |
C17 | N12 | C13 | H31 | 55.3° | 58.3° |
C17 | N12 | C13 | H32 | 175.2° | 178.3° |
C14 | C15 | C16 | C17 | 52.5° | 57.7° |
C14 | C15 | C16 | H27 | 120.1° | 119.9° |
C14 | C15 | C16 | H28 | 120.0° | 120.0° |
C14 | C15 | C16 | H25 | 67.8° | 62.3° |
C14 | C15 | C16 | H26 | 172.8° | 177.7° |
C14 | C15 | H27 | H28 | 119.9° | 120.2° |
C15 | C14 | H29 | H30 | 119.4° | 120.1° |
C15 | C14 | C13 | H31 | 61.4° | 60.8° |
C15 | C14 | C13 | H32 | 178.7° | 179.2° |
C17 | C16 | C15 | H25 | 120.3° | 120.0° |
C17 | C16 | C15 | H26 | 120.3° | 120.0° |
C16 | C17 | H23 | H24 | 120.2° | 119.9° |
C17 | C16 | H25 | H26 | 119.1° | 120.1° |
C17 | C16 | C15 | H27 | 67.6° | 177.5° |
C17 | C16 | C15 | H28 | 172.5° | 62.3° |
C15 | C16 | C17 | H23 | 179.2° | 179.2° |
C15 | C16 | C17 | H24 | 60.7° | 60.9° |
C15 | C16 | H25 | H26 | 119.1° | 120.1° |
C16 | C15 | H27 | H28 | 119.9° | 120.2° |
C16 | C15 | C14 | H29 | 172.0° | 62.3° |
C16 | C15 | C14 | H30 | 68.4° | 177.7° |
H2 | N6 | C18 | H4 | 57.9° | 56.0° |
H2 | N6 | C18 | H5 | 62.1° | 64.0° |
H2 | N6 | C18 | H6 | 177.9° | 176.0° |
H4 | C18 | H5 | H6 | 120.0° | 119.9° |
H7 | C2 | C3 | H9 | 169.7° | 180.0° |
H7 | C2 | C3 | H10 | 71.5° | 60.0° |
H8 | C2 | C3 | H9 | 51.2° | 60.0° |
H8 | C2 | C3 | H10 | 170.0° | 180.0° |
H9 | C3 | C4 | H11 | 177.6° | 180.0° |
H9 | C3 | C4 | H12 | 63.2° | 60.0° |
H10 | C3 | C4 | H11 | 58.8° | 60.0° |
H10 | C3 | C4 | H12 | 178.0° | 179.9° |
H11 | C4 | C5 | H13 | 171.7° | 180.0° |
H11 | C4 | C5 | H14 | 69.9° | 60.0° |
H12 | C4 | C5 | H13 | 52.4° | 60.1° |
H12 | C4 | C5 | H14 | 170.8° | 180.0° |
H18 | C10 | C11 | H20 | 156.9° | 180.0° |
H18 | C10 | C11 | H21 | 83.2° | 60.0° |
H19 | C10 | C11 | H20 | 37.9° | 60.0° |
H19 | C10 | C11 | H21 | 157.8° | 180.0° |
H23 | C17 | C16 | H25 | 58.9° | 59.3° |
H23 | C17 | C16 | H26 | 60.5° | 60.8° |
H24 | C17 | C16 | H25 | 179.0° | 179.2° |
H24 | C17 | C16 | H26 | 59.6° | 59.1° |
H25 | C16 | C15 | H27 | 172.1° | 57.6° |
H25 | C16 | C15 | H28 | 52.2° | 177.7° |
H26 | C16 | C15 | H27 | 52.7° | 62.5° |
H26 | C16 | C15 | H28 | 67.2° | 57.7° |
H27 | C15 | C14 | H29 | 52.0° | 57.6° |
H27 | C15 | C14 | H30 | 171.5° | 62.5° |
H28 | C15 | C14 | H29 | 68.0° | 177.7° |
H28 | C15 | C14 | H30 | 51.6° | 57.7° |
H29 | C14 | C13 | H31 | 58.8° | 179.2° |
H29 | C14 | C13 | H32 | 61.1° | 59.2° |
H30 | C14 | C13 | H31 | 178.4° | 59.1° |
H30 | C14 | C13 | H32 | 58.5° | 60.9° |