X0I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O21 | N20 | sing | 1.42Å | 1.37Å | |
N20 | C19 | sing | 1.35Å | 1.40Å | |
O22 | C19 | doub | 1.21Å | 1.19Å | |
C19 | C09 | sing | 1.51Å | 1.48Å | |
C17 | C13 | sing | 1.54Å | 1.69Å | |
C17 | C16 | sing | 1.55Å | 1.38Å | |
C09 | N10 | sing | 1.46Å | 1.44Å | |
C09 | C08 | sing | 1.51Å | 1.57Å | |
N10 | C11 | sing | 1.35Å | 1.43Å | |
C11 | O18 | doub | 1.22Å | 1.19Å | |
C11 | N12 | sing | 1.35Å | 1.46Å | |
C13 | N12 | sing | 1.47Å | 1.50Å | |
C13 | C14 | sing | 1.54Å | 1.37Å | |
C16 | C15 | sing | 1.55Å | 1.61Å | |
C08 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
C14 | C15 | sing | 1.54Å | 1.63Å | |
C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.48Å | 1.51Å | |
C04 | C03 | doub | 1.39Å | 1.43Å | Aromatic |
C04 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
C02 | F01 | sing | 1.35Å | 1.34Å | |
C02 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
C26 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
C26 | F27 | sing | 1.35Å | 1.37Å | |
C28 | F29 | sing | 1.35Å | 1.40Å | |
N12 | H1 | sing | 0.97Å | 1.00Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.08Å | 1.08Å | |
C03 | H8 | sing | 1.08Å | 1.08Å | |
C06 | H9 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
N10 | H18 | sing | 0.97Å | 1.00Å | |
N20 | H19 | sing | 0.97Å | 1.00Å | |
O21 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O21 | N20 | C19 | 117.2° | 120.0° |
O21 | N20 | H19 | 121.4° | 120.0° |
N20 | O21 | H20 | 109.5° | 114.0° |
N20 | C19 | O22 | 123.6° | 120.0° |
N20 | C19 | C09 | 114.6° | 120.0° |
C19 | N20 | H19 | 121.4° | 120.0° |
O22 | C19 | C09 | 121.8° | 120.0° |
C19 | C09 | N10 | 116.4° | 109.5° |
C19 | C09 | C08 | 118.1° | 109.5° |
C19 | C09 | H11 | 104.4° | 109.5° |
C13 | C17 | C16 | 105.9° | 104.2° |
C17 | C13 | N12 | 108.8° | 110.1° |
C17 | C13 | C14 | 105.4° | 106.6° |
C17 | C13 | H2 | 107.7° | 110.1° |
C13 | C17 | H5 | 110.4° | 110.5° |
C13 | C17 | H6 | 110.4° | 110.5° |
C17 | C16 | C15 | 107.1° | 102.7° |
C16 | C17 | H5 | 110.3° | 110.4° |
C16 | C17 | H6 | 110.3° | 110.5° |
C17 | C16 | H14 | 110.1° | 110.7° |
C17 | C16 | H15 | 110.1° | 110.8° |
N10 | C09 | C08 | 107.8° | 109.5° |
C09 | N10 | C11 | 118.7° | 120.0° |
N10 | C09 | H11 | 104.8° | 109.5° |
C09 | N10 | H18 | 120.6° | 120.0° |
C09 | C08 | C23 | 120.6° | 119.9° |
C09 | C08 | C07 | 117.5° | 119.9° |
C08 | C09 | H11 | 103.6° | 109.5° |
N10 | C11 | O18 | 122.1° | 120.0° |
N10 | C11 | N12 | 114.9° | 120.0° |
C11 | N10 | H18 | 120.7° | 120.0° |
O18 | C11 | N12 | 122.9° | 120.0° |
C11 | N12 | C13 | 117.6° | 120.0° |
C11 | N12 | H1 | 121.2° | 120.1° |
N12 | C13 | C14 | 112.5° | 110.0° |
C13 | N12 | H1 | 121.2° | 120.0° |
N12 | C13 | H2 | 110.0° | 110.0° |
C13 | C14 | C15 | 104.9° | 106.6° |
C14 | C13 | H2 | 112.0° | 110.0° |
C13 | C14 | H12 | 110.6° | 110.1° |
C13 | C14 | H13 | 110.6° | 110.0° |
C16 | C15 | C14 | 104.8° | 104.2° |
C16 | C15 | H3 | 110.6° | 110.5° |
C16 | C15 | H4 | 110.6° | 110.6° |
C15 | C16 | H14 | 110.1° | 110.7° |
C15 | C16 | H15 | 110.0° | 110.8° |
C23 | C08 | C07 | 121.9° | 120.2° |
C08 | C23 | C24 | 119.0° | 120.1° |
C08 | C23 | H16 | 120.5° | 119.9° |
C08 | C07 | C06 | 119.2° | 120.1° |
C08 | C07 | H10 | 120.4° | 119.9° |
C14 | C15 | H3 | 110.6° | 110.4° |
C14 | C15 | H4 | 110.6° | 110.5° |
C15 | C14 | H12 | 110.6° | 110.1° |
C15 | C14 | H13 | 110.6° | 110.0° |
C23 | C24 | C05 | 118.8° | 119.9° |
C23 | C24 | H7 | 120.6° | 120.1° |
C24 | C23 | H16 | 120.5° | 119.9° |
C07 | C06 | C05 | 119.0° | 119.9° |
C07 | C06 | H9 | 120.5° | 120.1° |
C06 | C07 | H10 | 120.4° | 120.0° |
C24 | C05 | C06 | 122.1° | 119.8° |
C24 | C05 | C04 | 122.2° | 120.1° |
C05 | C24 | H7 | 120.6° | 120.0° |
C06 | C05 | C04 | 115.5° | 120.2° |
C05 | C06 | H9 | 120.5° | 120.0° |
C05 | C04 | C03 | 123.2° | 120.1° |
C05 | C04 | C25 | 114.9° | 120.1° |
C03 | C04 | C25 | 121.8° | 119.8° |
C04 | C03 | C02 | 116.8° | 120.0° |
C04 | C03 | H8 | 121.6° | 120.1° |
C04 | C25 | C26 | 119.7° | 119.9° |
C04 | C25 | H17 | 120.2° | 120.0° |
C03 | C02 | F01 | 119.7° | 120.0° |
C03 | C02 | C28 | 122.0° | 120.1° |
C02 | C03 | H8 | 121.6° | 120.0° |
C25 | C26 | C28 | 119.3° | 120.1° |
C25 | C26 | F27 | 120.9° | 120.0° |
C26 | C25 | H17 | 120.2° | 120.0° |
F01 | C02 | C28 | 118.3° | 119.9° |
C02 | C28 | C26 | 120.4° | 120.1° |
C02 | C28 | F29 | 119.9° | 120.0° |
C28 | C26 | F27 | 119.8° | 119.9° |
C26 | C28 | F29 | 119.7° | 119.9° |
H3 | C15 | H4 | 109.5° | 110.4° |
H5 | C17 | H6 | 109.5° | 110.5° |
H12 | C14 | H13 | 109.5° | 110.0° |
H14 | C16 | H15 | 109.5° | 110.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O21 | N20 | C19 | H19 | 180.0° | 179.9° |
O21 | N20 | C19 | O22 | 0.9° | 0.1° |
O21 | N20 | C19 | C09 | 179.6° | 180.0° |
N20 | C19 | O22 | C09 | 179.5° | 179.9° |
N20 | C19 | C09 | N10 | 135.3° | 180.0° |
N20 | C19 | C09 | C08 | 94.0° | 60.0° |
N20 | C19 | C09 | H11 | 20.3° | 60.0° |
C19 | N20 | O21 | H20 | 0.4° | 180.0° |
O22 | C19 | C09 | N10 | 45.2° | 0.0° |
O22 | C19 | C09 | C08 | 85.6° | 120.0° |
O22 | C19 | C09 | H11 | 160.1° | 119.9° |
O22 | C19 | N20 | H19 | 179.2° | 180.0° |
C19 | C09 | N10 | C08 | 135.4° | 120.0° |
C19 | C09 | N10 | H11 | 114.7° | 120.0° |
C19 | C09 | C08 | H11 | 114.7° | 120.0° |
C19 | C09 | N10 | C11 | 128.7° | 85.0° |
C19 | C09 | C08 | C23 | 67.5° | 100.0° |
C19 | C09 | C08 | C07 | 114.9° | 79.5° |
C19 | C09 | N10 | H18 | 51.3° | 95.0° |
C09 | C19 | N20 | H19 | 0.4° | 0.1° |
C13 | C17 | C16 | H5 | 119.4° | 118.7° |
C13 | C17 | C16 | H6 | 119.4° | 118.7° |
C17 | C13 | N12 | C11 | 162.6° | 88.1° |
C17 | C13 | N12 | C14 | 116.5° | 117.2° |
C17 | C13 | N12 | H2 | 117.8° | 121.5° |
C17 | C13 | C14 | H2 | 116.9° | 119.3° |
C13 | C17 | C16 | C15 | 20.1° | 37.9° |
C17 | C13 | C14 | C15 | 32.0° | 0.0° |
C17 | C13 | N12 | H1 | 17.4° | 92.2° |
C13 | C17 | H5 | H6 | 121.7° | 122.6° |
C17 | C13 | C14 | H12 | 87.3° | 119.3° |
C17 | C13 | C14 | H13 | 151.3° | 119.3° |
C13 | C17 | C16 | H14 | 99.5° | 80.3° |
C13 | C17 | C16 | H15 | 139.7° | 156.3° |
C16 | C17 | C13 | N12 | 156.4° | 95.7° |
C16 | C17 | C13 | C14 | 35.5° | 23.6° |
C17 | C16 | C15 | H14 | 119.6° | 118.3° |
C17 | C16 | C15 | H15 | 119.6° | 118.4° |
C17 | C16 | C15 | C14 | 2.2° | 37.9° |
C16 | C17 | C13 | H2 | 84.3° | 142.9° |
C17 | C16 | C15 | H3 | 121.5° | 156.6° |
C17 | C16 | C15 | H4 | 117.0° | 80.8° |
C16 | C17 | H5 | H6 | 121.6° | 122.6° |
C17 | C16 | H14 | H15 | 121.1° | 123.4° |
N10 | C09 | C08 | H11 | 110.8° | 120.0° |
C09 | N10 | C11 | H18 | 180.0° | 180.0° |
C09 | N10 | C11 | O18 | 4.2° | 0.1° |
C09 | N10 | C11 | N12 | 177.6° | 180.0° |
N10 | C09 | C08 | C23 | 158.0° | 140.0° |
N10 | C09 | C08 | C07 | 19.6° | 40.5° |
C08 | C09 | N10 | C11 | 95.9° | 155.0° |
C09 | C08 | C23 | C07 | 177.5° | 179.5° |
C09 | C08 | C23 | C24 | 177.2° | 180.0° |
C09 | C08 | C07 | C06 | 178.4° | 179.8° |
C09 | C08 | C07 | H10 | 1.6° | 0.4° |
C09 | C08 | C23 | H16 | 2.8° | 0.5° |
C08 | C09 | N10 | H18 | 84.1° | 25.0° |
N10 | C11 | O18 | N12 | 178.0° | 179.9° |
N10 | C11 | N12 | C13 | 0.9° | 179.8° |
N10 | C11 | N12 | H1 | 179.1° | 0.1° |
C11 | N10 | C09 | H11 | 14.0° | 35.0° |
O18 | C11 | N12 | C13 | 179.0° | 0.3° |
O18 | C11 | N12 | H1 | 1.0° | 180.0° |
O18 | C11 | N10 | H18 | 175.8° | 180.0° |
C11 | N12 | C13 | H1 | 180.0° | 179.7° |
C11 | N12 | C13 | C14 | 80.9° | 154.7° |
C11 | N12 | C13 | H2 | 44.8° | 33.3° |
N12 | C11 | N10 | H18 | 2.4° | 0.1° |
N12 | C13 | C14 | H2 | 124.6° | 121.3° |
N12 | C13 | C14 | C15 | 150.5° | 119.3° |
N12 | C13 | C17 | H5 | 84.2° | 145.6° |
N12 | C13 | C17 | H6 | 37.0° | 23.0° |
N12 | C13 | C14 | H12 | 31.2° | 0.0° |
N12 | C13 | C14 | H13 | 90.3° | 121.4° |
C13 | C14 | C15 | C16 | 20.9° | 23.6° |
C13 | C14 | C15 | H12 | 119.3° | 119.3° |
C13 | C14 | C15 | H13 | 119.3° | 119.2° |
C14 | C13 | N12 | H1 | 99.1° | 25.0° |
C13 | C14 | C15 | H3 | 98.3° | 142.3° |
C13 | C14 | C15 | H4 | 140.2° | 95.2° |
C14 | C13 | C17 | H5 | 154.9° | 95.1° |
C14 | C13 | C17 | H6 | 83.9° | 142.3° |
C13 | C14 | H12 | H13 | 122.1° | 121.4° |
C16 | C15 | C14 | H3 | 119.3° | 118.7° |
C16 | C15 | C14 | H4 | 119.2° | 118.9° |
C16 | C15 | H3 | H4 | 122.2° | 122.7° |
C15 | C16 | C17 | H5 | 139.5° | 80.7° |
C15 | C16 | C17 | H6 | 99.3° | 156.6° |
C16 | C15 | C14 | H12 | 98.3° | 95.7° |
C16 | C15 | C14 | H13 | 140.2° | 142.9° |
C15 | C16 | H14 | H15 | 121.1° | 123.4° |
C08 | C23 | C24 | H16 | 180.0° | 179.5° |
C23 | C08 | C07 | C06 | 0.8° | 0.3° |
C08 | C23 | C24 | C05 | 1.9° | 0.5° |
C08 | C23 | C24 | H7 | 178.1° | 179.8° |
C23 | C08 | C07 | H10 | 179.2° | 179.8° |
C23 | C08 | C09 | H11 | 47.2° | 20.0° |
C07 | C08 | C23 | C24 | 0.2° | 0.6° |
C08 | C07 | C06 | H10 | 180.0° | 179.9° |
C08 | C07 | C06 | C05 | 0.2° | 0.0° |
C08 | C07 | C06 | H9 | 179.8° | 180.0° |
C07 | C08 | C09 | H11 | 130.3° | 160.5° |
C07 | C08 | C23 | H16 | 179.7° | 180.0° |
C15 | C14 | C13 | H2 | 84.9° | 119.3° |
C14 | C15 | H3 | H4 | 122.2° | 122.5° |
C15 | C14 | H12 | H13 | 122.1° | 121.4° |
C14 | C15 | C16 | H14 | 117.4° | 80.3° |
C14 | C15 | C16 | H15 | 121.8° | 156.3° |
C23 | C24 | C05 | H7 | 180.0° | 179.7° |
C23 | C24 | C05 | C06 | 2.5° | 0.2° |
C23 | C24 | C05 | C04 | 177.4° | 179.7° |
C07 | C06 | C05 | C24 | 1.5° | 0.0° |
C07 | C06 | C05 | H9 | 180.0° | 180.0° |
C07 | C06 | C05 | C04 | 176.7° | 179.9° |
C24 | C05 | C06 | C04 | 175.2° | 179.9° |
C24 | C05 | C04 | C03 | 129.7° | 180.0° |
C24 | C05 | C04 | C25 | 54.8° | 0.3° |
C24 | C05 | C06 | H9 | 178.5° | 180.0° |
C05 | C24 | C23 | H16 | 178.1° | 180.0° |
C06 | C05 | C04 | C03 | 55.1° | 0.1° |
C06 | C05 | C04 | C25 | 120.4° | 179.6° |
C06 | C05 | C24 | H7 | 177.4° | 179.9° |
C05 | C06 | C07 | H10 | 179.8° | 179.9° |
C05 | C04 | C03 | C25 | 175.2° | 179.7° |
C05 | C04 | C03 | C02 | 177.7° | 180.0° |
C05 | C04 | C25 | C26 | 177.5° | 179.7° |
C04 | C05 | C24 | H7 | 2.5° | 0.0° |
C05 | C04 | C03 | H8 | 2.3° | 0.1° |
C04 | C05 | C06 | H9 | 3.3° | 0.1° |
C05 | C04 | C25 | H17 | 2.5° | 0.3° |
C04 | C03 | C02 | H8 | 180.0° | 180.0° |
C03 | C04 | C25 | C26 | 1.9° | 0.6° |
C04 | C03 | C02 | F01 | 178.3° | 179.9° |
C04 | C03 | C02 | C28 | 1.8° | 0.0° |
C03 | C04 | C25 | H17 | 178.1° | 180.0° |
C25 | C04 | C03 | C02 | 2.5° | 0.3° |
C04 | C25 | C26 | H17 | 180.0° | 179.4° |
C04 | C25 | C26 | C28 | 0.6° | 0.6° |
C04 | C25 | C26 | F27 | 179.7° | 179.7° |
C25 | C04 | C03 | H8 | 177.5° | 179.8° |
C03 | C02 | F01 | C28 | 179.9° | 179.9° |
C03 | C02 | C28 | C26 | 0.6° | 0.0° |
C03 | C02 | C28 | F29 | 179.4° | 180.0° |
C25 | C26 | C28 | C02 | 0.1° | 0.3° |
C25 | C26 | C28 | F27 | 179.7° | 179.7° |
C25 | C26 | C28 | F29 | 180.0° | 179.7° |
F01 | C02 | C28 | C26 | 179.5° | 179.9° |
F01 | C02 | C28 | F29 | 0.5° | 0.0° |
F01 | C02 | C03 | H8 | 1.7° | 0.0° |
C02 | C28 | C26 | F29 | 180.0° | 180.0° |
C02 | C28 | C26 | F27 | 179.7° | 180.0° |
C28 | C02 | C03 | H8 | 178.2° | 179.9° |
C28 | C26 | C25 | H17 | 179.4° | 180.0° |
F27 | C26 | C28 | F29 | 0.3° | 0.1° |
F27 | C26 | C25 | H17 | 0.3° | 0.3° |
H1 | N12 | C13 | H2 | 135.2° | 146.4° |
H2 | C13 | C17 | H5 | 35.1° | 24.3° |
H2 | C13 | C17 | H6 | 156.3° | 98.4° |
H2 | C13 | C14 | H12 | 155.8° | 121.3° |
H2 | C13 | C14 | H13 | 34.4° | 0.1° |
H3 | C15 | C14 | H12 | 142.4° | 22.9° |
H3 | C15 | C14 | H13 | 20.9° | 98.5° |
H3 | C15 | C16 | H14 | 1.8° | 38.3° |
H3 | C15 | C16 | H15 | 118.9° | 85.1° |
H4 | C15 | C14 | H12 | 20.9° | 145.4° |
H4 | C15 | C14 | H13 | 100.6° | 24.0° |
H4 | C15 | C16 | H14 | 123.3° | 160.9° |
H4 | C15 | C16 | H15 | 2.6° | 37.6° |
H5 | C17 | C16 | H14 | 19.9° | 161.0° |
H5 | C17 | C16 | H15 | 100.8° | 37.6° |
H6 | C17 | C16 | H14 | 141.0° | 38.4° |
H6 | C17 | C16 | H15 | 20.3° | 85.0° |
H7 | C24 | C23 | H16 | 1.9° | 0.3° |
H9 | C06 | C07 | H10 | 0.2° | 0.1° |
H11 | C09 | N10 | H18 | 166.0° | 145.0° |
H19 | N20 | O21 | H20 | 179.7° | 0.0° |