XTC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O92 | N9 | sing | 1.22Å | 1.23Å | |
N9 | O91 | doub | 1.22Å | 1.23Å | |
N9 | C9 | sing | 1.48Å | 1.41Å | |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | O10 | sing | 1.36Å | 1.37Å | |
C10 | C1A | sing | 1.40Å | 1.41Å | Aromatic |
C1A | C61 | doub | 1.40Å | 1.39Å | Aromatic |
C1A | C11 | sing | 1.48Å | 1.50Å | |
C61 | C6 | sing | 1.51Å | 1.48Å | |
C6 | C51 | sing | 1.53Å | 1.53Å | |
C11 | O11 | doub | 1.22Å | 1.34Å | |
C11 | C1B | sing | 1.43Å | 1.36Å | |
C1B | C51 | sing | 1.51Å | 1.51Å | |
C1B | C12 | doub | 1.34Å | 1.36Å | |
C51 | C5 | sing | 1.53Å | 1.51Å | |
C5 | C41 | sing | 1.53Å | 1.51Å | |
C12 | O12 | sing | 1.35Å | 1.35Å | |
C12 | C1C | sing | 1.51Å | 1.52Å | |
C1C | O1C | sing | 1.43Å | 1.43Å | |
C1C | C1 | sing | 1.52Å | 1.51Å | |
C1C | C41 | sing | 1.54Å | 1.54Å | |
C1 | O1 | doub | 1.21Å | 1.34Å | |
C1 | C2 | sing | 1.46Å | 1.36Å | |
C41 | C4 | sing | 1.52Å | 1.53Å | |
C4 | N4 | sing | 1.47Å | 1.49Å | |
C4 | C3 | sing | 1.50Å | 1.50Å | |
N4 | C43 | sing | 1.47Å | 1.49Å | |
N4 | C42 | sing | 1.47Å | 1.48Å | |
C3 | O3 | sing | 1.34Å | 1.32Å | |
C3 | C2 | doub | 1.39Å | 1.36Å | |
C2 | C21 | sing | 1.47Å | 1.51Å | |
C21 | O21 | doub | 1.22Å | 1.22Å | |
C21 | N21 | sing | 1.35Å | 1.33Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
O10 | H10 | sing | 0.97Å | 0.95Å | |
C6 | H61C | sing | 1.09Å | 1.10Å | |
C6 | H62C | sing | 1.09Å | 1.10Å | |
C51 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H51C | sing | 1.09Å | 1.10Å | |
C5 | H52C | sing | 1.09Å | 1.10Å | |
C41 | H41 | sing | 1.09Å | 1.10Å | |
O12 | H12 | sing | 0.97Å | 0.95Å | |
O1C | H1C | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C43 | H431 | sing | 1.09Å | 1.10Å | |
C43 | H432 | sing | 1.09Å | 1.10Å | |
C43 | H433 | sing | 1.09Å | 1.10Å | |
C42 | H421 | sing | 1.09Å | 1.10Å | |
C42 | H422 | sing | 1.09Å | 1.10Å | |
C42 | H423 | sing | 1.09Å | 1.10Å | |
O3 | H3 | sing | 0.97Å | 0.95Å | |
N21 | H211 | sing | 0.97Å | 1.00Å | |
N21 | H212 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O92 | N9 | O91 | 118.5° | 120.0° |
O92 | N9 | C9 | 119.3° | 120.0° |
O91 | N9 | C9 | 122.2° | 120.0° |
N9 | C9 | C8 | 117.8° | 120.0° |
N9 | C9 | C10 | 122.2° | 120.0° |
C8 | C9 | C10 | 120.0° | 120.0° |
C9 | C8 | C7 | 121.0° | 120.5° |
C9 | C8 | H8 | 119.5° | 119.8° |
C9 | C10 | O10 | 120.5° | 120.2° |
C9 | C10 | C1A | 119.0° | 119.6° |
C8 | C7 | C61 | 118.8° | 120.2° |
C7 | C8 | H8 | 119.5° | 119.7° |
C8 | C7 | H7 | 120.6° | 119.9° |
C7 | C61 | C1A | 121.6° | 119.8° |
C7 | C61 | C6 | 119.2° | 120.1° |
C61 | C7 | H7 | 120.6° | 119.9° |
O10 | C10 | C1A | 120.5° | 120.2° |
C10 | O10 | H10 | 109.5° | 113.9° |
C10 | C1A | C61 | 119.6° | 119.8° |
C10 | C1A | C11 | 121.4° | 120.6° |
C61 | C1A | C11 | 119.0° | 119.6° |
C1A | C61 | C6 | 119.2° | 120.1° |
C1A | C11 | O11 | 116.6° | 120.6° |
C1A | C11 | C1B | 120.2° | 118.9° |
C61 | C6 | C51 | 107.3° | 110.2° |
C61 | C6 | H61C | 110.0° | 109.3° |
C61 | C6 | H62C | 110.0° | 109.3° |
C6 | C51 | C1B | 111.3° | 109.9° |
C6 | C51 | C5 | 105.5° | 109.6° |
C51 | C6 | H61C | 110.0° | 109.3° |
C51 | C6 | H62C | 110.0° | 109.4° |
C6 | C51 | H51 | 108.3° | 109.1° |
O11 | C11 | C1B | 123.3° | 120.5° |
C11 | C1B | C51 | 115.1° | 118.2° |
C11 | C1B | C12 | 123.6° | 118.7° |
C51 | C1B | C12 | 121.2° | 123.1° |
C1B | C51 | C5 | 114.5° | 110.2° |
C1B | C51 | H51 | 108.5° | 109.4° |
C1B | C12 | O12 | 122.0° | 118.0° |
C1B | C12 | C1C | 122.0° | 124.1° |
C51 | C5 | C41 | 110.2° | 108.0° |
C5 | C51 | H51 | 108.5° | 108.6° |
C51 | C5 | H51C | 109.3° | 109.7° |
C51 | C5 | H52C | 109.3° | 109.7° |
C5 | C41 | C1C | 109.0° | 108.8° |
C5 | C41 | C4 | 105.8° | 112.0° |
C41 | C5 | H51C | 109.3° | 109.8° |
C41 | C5 | H52C | 109.3° | 109.8° |
C5 | C41 | H41 | 109.0° | 108.1° |
O12 | C12 | C1C | 115.9° | 118.0° |
C12 | O12 | H12 | 109.5° | 117.0° |
C12 | C1C | O1C | 103.5° | 110.5° |
C12 | C1C | C1 | 114.7° | 107.6° |
C12 | C1C | C41 | 110.0° | 109.1° |
O1C | C1C | C1 | 109.8° | 110.5° |
O1C | C1C | C41 | 110.5° | 110.7° |
C1C | O1C | H1C | 109.5° | 114.0° |
C1 | C1C | C41 | 108.2° | 108.4° |
C1C | C1 | O1 | 116.7° | 120.7° |
C1C | C1 | C2 | 119.1° | 118.7° |
C1C | C41 | C4 | 115.6° | 111.6° |
C1C | C41 | H41 | 108.6° | 108.7° |
O1 | C1 | C2 | 124.3° | 120.6° |
C1 | C2 | C3 | 117.4° | 120.0° |
C1 | C2 | C21 | 124.4° | 119.9° |
C41 | C4 | N4 | 115.7° | 108.9° |
C41 | C4 | C3 | 110.3° | 112.3° |
C4 | C41 | H41 | 108.7° | 107.6° |
C41 | C4 | H4 | 106.6° | 108.9° |
N4 | C4 | C3 | 109.9° | 108.9° |
C4 | N4 | C43 | 113.1° | 111.1° |
C4 | N4 | C42 | 115.6° | 111.0° |
N4 | C4 | H4 | 107.0° | 108.9° |
C4 | C3 | O3 | 113.2° | 118.9° |
C4 | C3 | C2 | 125.4° | 122.7° |
C3 | C4 | H4 | 106.9° | 108.9° |
C43 | N4 | C42 | 108.9° | 111.0° |
N4 | C43 | H431 | 109.5° | 109.5° |
N4 | C43 | H432 | 109.4° | 109.5° |
N4 | C43 | H433 | 109.4° | 109.5° |
N4 | C42 | H421 | 109.5° | 109.5° |
N4 | C42 | H422 | 109.5° | 109.5° |
N4 | C42 | H423 | 109.5° | 109.4° |
O3 | C3 | C2 | 121.4° | 118.5° |
C3 | O3 | H3 | 109.5° | 117.0° |
C3 | C2 | C21 | 118.2° | 120.2° |
C2 | C21 | O21 | 122.2° | 120.0° |
C2 | C21 | N21 | 123.3° | 120.0° |
O21 | C21 | N21 | 114.5° | 120.0° |
C21 | N21 | H211 | 120.0° | 120.0° |
C21 | N21 | H212 | 120.0° | 120.0° |
H61C | C6 | H62C | 109.5° | 109.2° |
H51C | C5 | H52C | 109.5° | 109.8° |
H431 | C43 | H432 | 109.5° | 109.4° |
H431 | C43 | H433 | 109.5° | 109.4° |
H432 | C43 | H433 | 109.5° | 109.5° |
H421 | C42 | H422 | 109.5° | 109.5° |
H421 | C42 | H423 | 109.5° | 109.5° |
H422 | C42 | H423 | 109.5° | 109.5° |
H211 | N21 | H212 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O92 | N9 | O91 | C9 | 179.9° | 179.6° |
O92 | N9 | C9 | C8 | 10.0° | 0.0° |
O92 | N9 | C9 | C10 | 168.9° | 179.8° |
O91 | N9 | C9 | C8 | 170.2° | 179.7° |
O91 | N9 | C9 | C10 | 10.9° | 0.6° |
N9 | C9 | C8 | C10 | 178.9° | 179.7° |
N9 | C9 | C8 | C7 | 179.6° | 179.7° |
N9 | C9 | C10 | O10 | 0.4° | 0.0° |
N9 | C9 | C10 | C1A | 179.8° | 180.0° |
N9 | C9 | C8 | H8 | 0.4° | 0.4° |
C9 | C8 | C7 | H8 | 180.0° | 180.0° |
C9 | C8 | C7 | C61 | 1.0° | 0.0° |
C8 | C9 | C10 | O10 | 178.5° | 179.8° |
C8 | C9 | C10 | C1A | 0.9° | 0.2° |
C9 | C8 | C7 | H7 | 179.0° | 180.0° |
C10 | C9 | C8 | C7 | 1.5° | 0.1° |
C9 | C10 | O10 | C1A | 179.4° | 180.0° |
C9 | C10 | C1A | C61 | 0.1° | 0.7° |
C9 | C10 | C1A | C11 | 179.8° | 179.9° |
C10 | C9 | C8 | H8 | 178.5° | 179.9° |
C9 | C10 | O10 | H10 | 171.4° | 90.0° |
C8 | C7 | C61 | H7 | 180.0° | 180.0° |
C8 | C7 | C61 | C1A | 0.0° | 0.4° |
C8 | C7 | C61 | C6 | 179.9° | 178.3° |
C7 | C61 | C1A | C10 | 0.6° | 0.8° |
C7 | C61 | C1A | C6 | 179.9° | 178.7° |
C7 | C61 | C1A | C11 | 179.3° | 180.0° |
C7 | C61 | C6 | C51 | 143.3° | 145.6° |
C61 | C7 | C8 | H8 | 179.0° | 180.0° |
C7 | C61 | C6 | H61C | 23.6° | 25.4° |
C7 | C61 | C6 | H62C | 97.1° | 94.2° |
O10 | C10 | C1A | C61 | 179.5° | 179.3° |
O10 | C10 | C1A | C11 | 0.4° | 0.1° |
C10 | C1A | C61 | C11 | 179.9° | 179.3° |
C10 | C1A | C61 | C6 | 179.5° | 178.0° |
C10 | C1A | C11 | O11 | 18.1° | 12.8° |
C10 | C1A | C11 | C1B | 161.9° | 167.1° |
C1A | C10 | O10 | H10 | 8.0° | 90.0° |
C1A | C61 | C6 | C51 | 36.8° | 35.7° |
C61 | C1A | C11 | O11 | 161.8° | 166.4° |
C61 | C1A | C11 | C1B | 18.2° | 13.6° |
C1A | C61 | C7 | H7 | 180.0° | 179.6° |
C1A | C61 | C6 | H61C | 156.5° | 155.9° |
C1A | C61 | C6 | H62C | 82.8° | 84.5° |
C11 | C1A | C61 | C6 | 0.6° | 1.3° |
C1A | C11 | O11 | C1B | 180.0° | 180.0° |
C1A | C11 | C1B | C51 | 6.4° | 8.6° |
C1A | C11 | C1B | C12 | 175.8° | 171.2° |
C61 | C6 | C51 | H61C | 119.7° | 120.2° |
C61 | C6 | C51 | H62C | 119.7° | 120.2° |
C61 | C6 | C51 | C1B | 59.8° | 54.3° |
C61 | C6 | C51 | C5 | 175.5° | 175.5° |
C6 | C61 | C7 | H7 | 0.1° | 1.7° |
C61 | C6 | H61C | H62C | 121.0° | 119.6° |
C61 | C6 | C51 | H51 | 59.4° | 65.7° |
C6 | C51 | C1B | C11 | 45.9° | 42.7° |
C6 | C51 | C1B | C5 | 119.6° | 120.9° |
C6 | C51 | C1B | H51 | 119.1° | 119.7° |
C6 | C51 | C1B | C12 | 136.2° | 137.1° |
C6 | C51 | C5 | H51 | 115.9° | 119.1° |
C6 | C51 | C5 | C41 | 166.8° | 171.3° |
C51 | C6 | H61C | H62C | 121.0° | 119.7° |
C6 | C51 | C5 | H51C | 73.1° | 69.1° |
C6 | C51 | C5 | H52C | 46.7° | 51.6° |
O11 | C11 | C1B | C51 | 173.6° | 171.4° |
O11 | C11 | C1B | C12 | 4.2° | 8.8° |
C11 | C1B | C51 | C12 | 177.9° | 179.8° |
C11 | C1B | C51 | C5 | 165.5° | 163.6° |
C11 | C1B | C12 | O12 | 11.0° | 0.7° |
C11 | C1B | C12 | C1C | 173.2° | 179.3° |
C11 | C1B | C51 | H51 | 73.2° | 77.1° |
C1B | C51 | C5 | H51 | 121.3° | 119.9° |
C1B | C51 | C5 | C41 | 44.0° | 50.2° |
C51 | C1B | C12 | O12 | 166.7° | 179.1° |
C51 | C1B | C12 | C1C | 9.1° | 0.9° |
C1B | C51 | C6 | H61C | 179.5° | 174.5° |
C1B | C51 | C6 | H62C | 59.9° | 65.9° |
C1B | C51 | C5 | H51C | 164.1° | 169.9° |
C1B | C51 | C5 | H52C | 76.1° | 69.5° |
C12 | C1B | C51 | C5 | 16.6° | 16.2° |
C1B | C12 | O12 | C1C | 176.1° | 180.0° |
C1B | C12 | C1C | O1C | 146.4° | 138.5° |
C1B | C12 | C1C | C1 | 93.9° | 100.8° |
C1B | C12 | C1C | C41 | 28.2° | 16.6° |
C12 | C1B | C51 | H51 | 104.7° | 103.1° |
C1B | C12 | O12 | H12 | 8.1° | 115.0° |
C51 | C5 | C41 | H51C | 120.1° | 119.6° |
C51 | C5 | C41 | H52C | 120.1° | 119.6° |
C51 | C5 | C41 | C1C | 64.1° | 69.9° |
C51 | C5 | C41 | C4 | 171.0° | 166.3° |
C5 | C51 | C6 | H61C | 55.8° | 64.3° |
C5 | C51 | C6 | H62C | 64.9° | 55.3° |
C51 | C5 | H51C | H52C | 119.7° | 120.6° |
C51 | C5 | C41 | H41 | 54.3° | 47.9° |
C5 | C41 | C1C | C12 | 54.8° | 50.9° |
C5 | C41 | C1C | O1C | 168.5° | 172.7° |
C5 | C41 | C1C | C1 | 71.2° | 66.0° |
C5 | C41 | C1C | C4 | 118.9° | 124.0° |
C5 | C41 | C1C | H41 | 118.6° | 117.5° |
C5 | C41 | C4 | H41 | 116.9° | 118.7° |
C5 | C41 | C4 | N4 | 130.0° | 166.1° |
C5 | C41 | C4 | C3 | 104.6° | 73.2° |
C41 | C5 | C51 | H51 | 77.3° | 69.6° |
C41 | C5 | H51C | H52C | 119.7° | 120.8° |
C5 | C41 | C4 | H4 | 11.1° | 47.5° |
O12 | C12 | C1C | O1C | 29.7° | 41.5° |
O12 | C12 | C1C | C1 | 90.0° | 79.2° |
O12 | C12 | C1C | C41 | 147.8° | 163.3° |
C12 | C1C | O1C | C1 | 122.9° | 119.0° |
C12 | C1C | O1C | C41 | 117.8° | 120.9° |
C12 | C1C | C1 | C41 | 123.2° | 117.8° |
C12 | C1C | C1 | O1 | 6.7° | 22.7° |
C12 | C1C | C1 | C2 | 171.8° | 157.4° |
C12 | C1C | C41 | C4 | 173.7° | 175.0° |
C12 | C1C | C41 | H41 | 63.8° | 66.6° |
C1C | C12 | O12 | H12 | 175.8° | 65.0° |
C12 | C1C | O1C | H1C | 180.0° | 55.4° |
O1C | C1C | C1 | C41 | 120.7° | 121.5° |
O1C | C1C | C1 | O1 | 109.4° | 98.0° |
O1C | C1C | C1 | C2 | 72.1° | 81.9° |
O1C | C1C | C41 | C4 | 72.6° | 63.3° |
O1C | C1C | C41 | H41 | 49.9° | 55.2° |
C1C | C1 | O1 | C2 | 178.5° | 179.9° |
C1 | C1C | C41 | C4 | 47.7° | 58.1° |
C1C | C1 | C2 | C3 | 14.1° | 11.8° |
C1C | C1 | C2 | C21 | 164.5° | 168.1° |
C1 | C1C | C41 | H41 | 170.2° | 176.5° |
C1 | C1C | O1C | H1C | 57.0° | 63.6° |
C41 | C1C | C1 | O1 | 129.9° | 140.5° |
C41 | C1C | C1 | C2 | 48.6° | 39.6° |
C1C | C41 | C4 | H41 | 122.4° | 119.1° |
C1C | C41 | C4 | N4 | 109.3° | 71.7° |
C1C | C41 | C4 | C3 | 16.1° | 49.1° |
C1C | C41 | C5 | H51C | 175.8° | 170.4° |
C1C | C41 | C5 | H52C | 56.0° | 49.7° |
C41 | C1C | O1C | H1C | 62.3° | 176.3° |
C1C | C41 | C4 | H4 | 131.8° | 169.7° |
O1 | C1 | C2 | C3 | 164.3° | 168.3° |
O1 | C1 | C2 | C21 | 17.1° | 11.8° |
C1 | C2 | C3 | C4 | 25.2° | 1.0° |
C1 | C2 | C3 | O3 | 153.4° | 178.6° |
C1 | C2 | C3 | C21 | 178.7° | 179.9° |
C1 | C2 | C21 | O21 | 174.2° | 79.3° |
C1 | C2 | C21 | N21 | 5.8° | 100.7° |
C41 | C4 | N4 | C3 | 125.7° | 122.8° |
C41 | C4 | N4 | H4 | 118.6° | 118.6° |
C41 | C4 | C3 | H4 | 115.5° | 120.7° |
C41 | C4 | N4 | C43 | 73.7° | 65.1° |
C41 | C4 | N4 | C42 | 52.7° | 170.9° |
C41 | C4 | C3 | O3 | 155.9° | 159.4° |
C41 | C4 | C3 | C2 | 22.9° | 20.2° |
C4 | C41 | C5 | H51C | 50.9° | 46.6° |
C4 | C41 | C5 | H52C | 68.8° | 74.1° |
N4 | C4 | C3 | H4 | 115.8° | 118.6° |
C4 | N4 | C43 | C42 | 130.0° | 124.0° |
N4 | C4 | C3 | O3 | 27.1° | 79.9° |
N4 | C4 | C3 | C2 | 151.6° | 100.5° |
N4 | C4 | C41 | H41 | 13.1° | 47.4° |
C4 | N4 | C43 | H431 | 180.0° | 53.4° |
C4 | N4 | C43 | H432 | 60.0° | 173.4° |
C4 | N4 | C43 | H433 | 60.0° | 66.5° |
C4 | N4 | C42 | H421 | 180.0° | 66.8° |
C4 | N4 | C42 | H422 | 60.0° | 173.2° |
C4 | N4 | C42 | H423 | 60.0° | 53.2° |
C3 | C4 | N4 | C43 | 160.6° | 172.1° |
C3 | C4 | N4 | C42 | 72.9° | 48.2° |
C4 | C3 | O3 | C2 | 178.8° | 179.6° |
C4 | C3 | C2 | C21 | 156.1° | 178.9° |
C3 | C4 | C41 | H41 | 138.5° | 168.2° |
C4 | C3 | O3 | H3 | 159.6° | 175.0° |
C43 | N4 | C4 | H4 | 44.9° | 53.5° |
N4 | C43 | H431 | H432 | 120.0° | 120.1° |
N4 | C43 | H431 | H433 | 120.0° | 120.0° |
N4 | C43 | H432 | H433 | 120.0° | 120.0° |
C43 | N4 | C42 | H421 | 51.4° | 169.2° |
C43 | N4 | C42 | H422 | 171.5° | 49.2° |
C43 | N4 | C42 | H423 | 68.6° | 70.8° |
C42 | N4 | C4 | H4 | 171.3° | 70.4° |
C42 | N4 | C43 | H431 | 50.0° | 70.5° |
C42 | N4 | C43 | H432 | 70.0° | 49.4° |
C42 | N4 | C43 | H433 | 170.1° | 169.5° |
N4 | C42 | H421 | H422 | 120.0° | 120.0° |
N4 | C42 | H421 | H423 | 120.0° | 120.0° |
N4 | C42 | H422 | H423 | 120.0° | 120.0° |
O3 | C3 | C2 | C21 | 25.3° | 1.5° |
O3 | C3 | C4 | H4 | 88.7° | 38.7° |
C3 | C2 | C21 | O21 | 4.4° | 100.6° |
C3 | C2 | C21 | N21 | 175.6° | 79.4° |
C2 | C3 | C4 | H4 | 92.6° | 140.9° |
C2 | C3 | O3 | H3 | 21.6° | 5.4° |
C2 | C21 | O21 | N21 | 180.0° | 180.0° |
C2 | C21 | N21 | H211 | 180.0° | 4.9° |
C2 | C21 | N21 | H212 | 0.1° | 175.0° |
O21 | C21 | N21 | H211 | 0.0° | 175.0° |
O21 | C21 | N21 | H212 | 180.0° | 5.0° |
C21 | N21 | H211 | H212 | 180.0° | 180.0° |
H8 | C8 | C7 | H7 | 1.0° | 0.0° |
H61C | C6 | C51 | H51 | 60.3° | 54.5° |
H62C | C6 | C51 | H51 | 179.1° | 174.1° |
H51 | C51 | C5 | H51C | 42.8° | 50.0° |
H51 | C51 | C5 | H52C | 162.6° | 170.7° |
H51C | C5 | C41 | H41 | 65.8° | 71.7° |
H52C | C5 | C41 | H41 | 174.4° | 167.5° |
H41 | C41 | C4 | H4 | 105.8° | 71.2° |
H431 | C43 | H432 | H433 | 120.0° | 119.9° |
H421 | C42 | H422 | H423 | 120.0° | 120.0° |