V71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.47Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| F99 | C4 | sing | 1.40Å | 1.47Å | |
| O5 | C5 | sing | 1.43Å | 1.54Å | |
| O5 | C1 | sing | 1.43Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N2 | sing | 1.47Å | 1.51Å | |
| O11 | C11 | sing | 1.43Å | 1.48Å | |
| C3 | O3 | sing | 1.43Å | 1.15Å | |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.59Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| N9 | C9 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.60Å | |
| C12 | O12 | sing | 1.43Å | 1.40Å | |
| C12 | C7 | sing | 1.53Å | 1.61Å | |
| C9 | C8 | sing | 1.53Å | 1.60Å | |
| C8 | C7 | sing | 1.53Å | 1.61Å | |
| C7 | N7 | sing | 1.47Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2A | sing | 1.09Å | 1.10Å | |
| C11 | H3A | sing | 1.09Å | 1.10Å | |
| C12 | H4A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N6 | H18 | sing | 1.01Å | 1.00Å | |
| N6 | H19 | sing | 1.01Å | 1.00Å | |
| N7 | H21 | sing | 1.01Å | 1.00Å | |
| N7 | H22 | sing | 1.01Å | 1.00Å | |
| N9 | H24 | sing | 1.01Å | 1.00Å | |
| N9 | H25 | sing | 1.01Å | 1.00Å | |
| O11 | H27 | sing | 0.97Å | 0.95Å | |
| O12 | H28 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 114.8° | 109.5° |
| N6 | C6 | H61 | 108.1° | 109.5° |
| N6 | C6 | H62 | 108.1° | 109.5° |
| C6 | N6 | H18 | 109.5° | 111.0° |
| C6 | N6 | H19 | 109.5° | 111.1° |
| C6 | C5 | O5 | 112.4° | 109.5° |
| C6 | C5 | C4 | 111.4° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | H61 | 108.1° | 109.4° |
| C5 | C6 | H62 | 108.1° | 109.4° |
| F99 | C4 | C5 | 109.0° | 109.5° |
| F99 | C4 | C3 | 110.0° | 109.5° |
| F99 | C4 | H4 | 109.6° | 109.5° |
| C5 | O5 | C1 | 115.2° | 114.1° |
| O5 | C5 | C4 | 106.7° | 109.4° |
| O5 | C5 | H5 | 108.9° | 109.5° |
| O5 | C1 | C2 | 107.5° | 109.4° |
| O5 | C1 | O1 | 111.2° | 109.5° |
| O5 | C1 | H1 | 108.6° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.2° |
| C5 | C4 | H4 | 108.3° | 109.6° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| C4 | C3 | C2 | 110.9° | 109.1° |
| C4 | C3 | O3 | 108.3° | 109.6° |
| C4 | C3 | H3 | 107.8° | 109.7° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| C2 | C1 | O1 | 111.0° | 109.5° |
| C1 | C2 | C3 | 108.0° | 109.1° |
| C1 | C2 | N2 | 107.8° | 109.6° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | O1 | C10 | 128.0° | 114.0° |
| O1 | C1 | H1 | 110.5° | 109.4° |
| C3 | C2 | N2 | 111.9° | 109.5° |
| C2 | C3 | O3 | 107.9° | 109.5° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| N2 | C2 | H2 | 110.1° | 109.6° |
| C2 | N2 | H15 | 109.5° | 111.0° |
| C2 | N2 | H16 | 109.5° | 111.0° |
| O11 | C11 | C10 | 107.9° | 109.4° |
| O11 | C11 | C12 | 109.7° | 109.5° |
| O11 | C11 | H3A | 111.5° | 109.5° |
| C11 | O11 | H27 | 109.5° | 114.0° |
| O3 | C3 | H3 | 114.2° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O1 | C10 | C11 | 110.1° | 109.5° |
| O1 | C10 | C9 | 107.3° | 109.4° |
| O1 | C10 | H2A | 111.0° | 109.5° |
| C11 | C10 | C9 | 110.9° | 109.5° |
| C10 | C11 | C12 | 107.9° | 109.5° |
| C11 | C10 | H2A | 108.6° | 109.5° |
| C10 | C11 | H3A | 109.9° | 109.5° |
| C10 | C9 | N9 | 109.5° | 109.5° |
| C10 | C9 | C8 | 109.4° | 109.4° |
| C9 | C10 | H2A | 109.0° | 109.4° |
| C10 | C9 | H14 | 109.3° | 109.5° |
| N9 | C9 | C8 | 109.4° | 109.5° |
| N9 | C9 | H14 | 110.4° | 109.5° |
| C9 | N9 | H24 | 109.5° | 111.0° |
| C9 | N9 | H25 | 109.5° | 111.0° |
| C11 | C12 | O12 | 106.8° | 109.5° |
| C11 | C12 | C7 | 109.1° | 109.5° |
| C12 | C11 | H3A | 109.9° | 109.5° |
| C11 | C12 | H4A | 109.6° | 109.5° |
| O12 | C12 | C7 | 109.3° | 109.4° |
| O12 | C12 | H4A | 112.6° | 109.5° |
| C12 | O12 | H28 | 109.5° | 114.0° |
| C12 | C7 | C8 | 107.0° | 109.5° |
| C12 | C7 | N7 | 111.1° | 109.5° |
| C7 | C12 | H4A | 109.4° | 109.5° |
| C12 | C7 | H11 | 110.0° | 109.5° |
| C9 | C8 | C7 | 109.7° | 109.5° |
| C9 | C8 | H12 | 109.4° | 109.5° |
| C9 | C8 | H13 | 109.4° | 109.4° |
| C8 | C9 | H14 | 108.8° | 109.5° |
| C8 | C7 | N7 | 107.2° | 109.4° |
| C8 | C7 | H11 | 109.9° | 109.5° |
| C7 | C8 | H12 | 109.4° | 109.5° |
| C7 | C8 | H13 | 109.4° | 109.5° |
| N7 | C7 | H11 | 111.5° | 109.5° |
| C7 | N7 | H21 | 109.5° | 111.0° |
| C7 | N7 | H22 | 109.4° | 111.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H15 | N2 | H16 | 109.5° | 111.0° |
| H18 | N6 | H19 | 109.5° | 111.0° |
| H21 | N7 | H22 | 109.5° | 111.0° |
| H24 | N9 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | H61 | 120.8° | 120.0° |
| N6 | C6 | C5 | H62 | 120.8° | 120.0° |
| N6 | C6 | C5 | O5 | 59.4° | 65.0° |
| N6 | C6 | C5 | C4 | 179.1° | 175.0° |
| N6 | C6 | C5 | H5 | 61.3° | 55.0° |
| N6 | C6 | H61 | H62 | 117.5° | 120.1° |
| C6 | N6 | H18 | H19 | 120.0° | 124.0° |
| C6 | C5 | C4 | F99 | 56.3° | 57.7° |
| C6 | C5 | O5 | C4 | 122.4° | 120.0° |
| C6 | C5 | O5 | H5 | 120.6° | 120.0° |
| C6 | C5 | O5 | C1 | 179.6° | 178.8° |
| C6 | C5 | C4 | H5 | 119.7° | 120.0° |
| C6 | C5 | C4 | C3 | 177.8° | 177.6° |
| C6 | C5 | C4 | H4 | 62.9° | 62.5° |
| C5 | C6 | H61 | H62 | 117.6° | 119.9° |
| C5 | C6 | N6 | H18 | 180.0° | 180.0° |
| C5 | C6 | N6 | H19 | 60.0° | 56.0° |
| F99 | C4 | C5 | O5 | 66.8° | 62.3° |
| F99 | C4 | C5 | C3 | 121.5° | 119.9° |
| F99 | C4 | C5 | H4 | 119.2° | 120.1° |
| F99 | C4 | C3 | H4 | 120.0° | 120.1° |
| F99 | C4 | C3 | C2 | 60.5° | 62.9° |
| F99 | C4 | C3 | O3 | 57.7° | 56.9° |
| F99 | C4 | C3 | H3 | 178.3° | 177.1° |
| F99 | C4 | C5 | H5 | 176.0° | 177.7° |
| O5 | C5 | C4 | H5 | 117.2° | 120.0° |
| O5 | C5 | C4 | C3 | 54.7° | 57.6° |
| C5 | O5 | C1 | C2 | 60.4° | 61.2° |
| C5 | O5 | C1 | O1 | 61.2° | 58.8° |
| C5 | O5 | C1 | H1 | 177.1° | 178.8° |
| O5 | C5 | C4 | H4 | 174.1° | 177.5° |
| O5 | C5 | C6 | H61 | 61.4° | 175.0° |
| O5 | C5 | C6 | H62 | 179.8° | 55.0° |
| C1 | O5 | C5 | C4 | 57.1° | 61.1° |
| O5 | C1 | C2 | O1 | 121.8° | 120.0° |
| O5 | C1 | C2 | H1 | 117.0° | 120.0° |
| O5 | C1 | O1 | H1 | 120.7° | 120.0° |
| O5 | C1 | C2 | C3 | 59.2° | 57.6° |
| O5 | C1 | C2 | N2 | 179.7° | 177.5° |
| O5 | C1 | O1 | C10 | 87.0° | 72.4° |
| O5 | C1 | C2 | H2 | 60.1° | 62.2° |
| C1 | O5 | C5 | H5 | 59.8° | 58.8° |
| C5 | C4 | C3 | H4 | 119.1° | 120.0° |
| C5 | C4 | C3 | C2 | 60.3° | 57.0° |
| C5 | C4 | C3 | O3 | 178.5° | 176.8° |
| C5 | C4 | C3 | H3 | 57.4° | 63.0° |
| C4 | C5 | C6 | H61 | 58.3° | 55.0° |
| C4 | C5 | C6 | H62 | 60.1° | 65.0° |
| C4 | C3 | C2 | C1 | 61.4° | 57.0° |
| C4 | C3 | C2 | O3 | 118.5° | 119.9° |
| C4 | C3 | C2 | H3 | 117.8° | 120.0° |
| C4 | C3 | C2 | N2 | 179.9° | 176.9° |
| C4 | C3 | O3 | H3 | 120.1° | 120.3° |
| C4 | C3 | C2 | H2 | 57.6° | 62.9° |
| C3 | C4 | C5 | H5 | 62.5° | 62.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.4° |
| C2 | C1 | O1 | H1 | 119.7° | 120.0° |
| C1 | C2 | C3 | N2 | 118.5° | 119.9° |
| C1 | C2 | C3 | H2 | 119.0° | 119.9° |
| C1 | C2 | N2 | H2 | 119.1° | 120.2° |
| C1 | C2 | C3 | O3 | 179.9° | 176.9° |
| C2 | C1 | O1 | C10 | 153.4° | 167.6° |
| C1 | C2 | C3 | H3 | 56.4° | 63.0° |
| C1 | C2 | N2 | H15 | 180.0° | 179.9° |
| C1 | C2 | N2 | H16 | 60.0° | 56.0° |
| O1 | C1 | C2 | C3 | 62.5° | 62.4° |
| O1 | C1 | C2 | N2 | 58.5° | 57.5° |
| C1 | O1 | C10 | C11 | 87.6° | 89.3° |
| C1 | O1 | C10 | C9 | 151.7° | 150.7° |
| C1 | O1 | C10 | H2A | 32.7° | 30.8° |
| O1 | C1 | C2 | H2 | 178.2° | 177.8° |
| C3 | C2 | N2 | H2 | 122.3° | 120.1° |
| C2 | C3 | O3 | H3 | 119.8° | 120.1° |
| C3 | C2 | C1 | H1 | 176.3° | 177.6° |
| C2 | C3 | C4 | H4 | 179.5° | 176.9° |
| C3 | C2 | N2 | H15 | 61.4° | 60.3° |
| C3 | C2 | N2 | H16 | 58.6° | 63.6° |
| C2 | C3 | O3 | HO3 | 59.9° | 180.0° |
| N2 | C2 | C3 | O3 | 61.7° | 63.2° |
| N2 | C2 | C1 | H1 | 62.7° | 62.5° |
| N2 | C2 | C3 | H3 | 62.1° | 56.9° |
| C2 | N2 | H15 | H16 | 120.0° | 123.9° |
| O11 | C11 | C10 | O1 | 62.0° | 60.0° |
| O11 | C11 | C10 | C12 | 118.4° | 120.0° |
| O11 | C11 | C10 | H3A | 121.8° | 120.0° |
| O11 | C11 | C10 | C9 | 179.4° | 180.0° |
| O11 | C11 | C12 | H3A | 122.9° | 120.0° |
| O11 | C11 | C12 | O12 | 62.3° | 60.0° |
| O11 | C11 | C12 | C7 | 179.6° | 180.0° |
| O11 | C11 | C10 | H2A | 59.7° | 60.0° |
| O11 | C11 | C12 | H4A | 59.9° | 60.0° |
| O3 | C3 | C2 | H2 | 60.9° | 57.0° |
| O3 | C3 | C4 | H4 | 62.3° | 63.2° |
| O1 | C10 | C11 | C9 | 118.6° | 120.0° |
| O1 | C10 | C11 | H2A | 121.7° | 120.0° |
| O1 | C10 | C9 | H2A | 120.2° | 119.9° |
| O1 | C10 | C9 | N9 | 59.9° | 60.0° |
| O1 | C10 | C11 | C12 | 179.6° | 180.0° |
| O1 | C10 | C9 | C8 | 179.9° | 180.0° |
| C10 | O1 | C1 | H1 | 33.7° | 47.5° |
| O1 | C10 | C11 | H3A | 59.8° | 60.0° |
| O1 | C10 | C9 | H14 | 61.1° | 60.0° |
| C11 | C10 | C9 | H2A | 119.5° | 120.0° |
| C11 | C10 | C9 | N9 | 179.8° | 180.0° |
| C10 | C11 | C12 | H3A | 119.8° | 120.0° |
| C10 | C11 | C12 | O12 | 179.6° | 180.0° |
| C10 | C11 | C12 | C7 | 62.3° | 60.0° |
| C11 | C10 | C9 | C8 | 59.8° | 60.0° |
| C10 | C11 | C12 | H4A | 57.4° | 60.0° |
| C11 | C10 | C9 | H14 | 59.2° | 60.0° |
| C10 | C11 | O11 | H27 | 180.0° | 180.0° |
| C10 | C9 | N9 | C8 | 119.9° | 120.0° |
| C10 | C9 | N9 | H14 | 120.4° | 120.0° |
| C9 | C10 | C11 | C12 | 61.0° | 60.0° |
| C10 | C9 | C8 | H14 | 119.3° | 120.0° |
| C10 | C9 | C8 | C7 | 59.9° | 60.0° |
| C9 | C10 | C11 | H3A | 58.8° | 60.0° |
| C10 | C9 | C8 | H12 | 180.0° | 60.0° |
| C10 | C9 | C8 | H13 | 60.1° | 179.9° |
| C10 | C9 | N9 | H24 | 180.0° | 173.4° |
| C10 | C9 | N9 | H25 | 60.0° | 62.6° |
| N9 | C9 | C8 | H14 | 120.7° | 120.0° |
| N9 | C9 | C8 | C7 | 179.9° | 180.0° |
| N9 | C9 | C10 | H2A | 60.3° | 60.0° |
| N9 | C9 | C8 | H12 | 60.0° | 60.0° |
| N9 | C9 | C8 | H13 | 59.9° | 60.0° |
| C9 | N9 | H24 | H25 | 120.0° | 124.0° |
| C11 | C12 | O12 | C7 | 117.9° | 120.0° |
| C11 | C12 | O12 | H4A | 120.3° | 120.0° |
| C11 | C12 | C7 | H4A | 119.9° | 120.0° |
| C11 | C12 | C7 | C8 | 62.6° | 60.0° |
| C11 | C12 | C7 | N7 | 179.3° | 180.0° |
| C12 | C11 | C10 | H2A | 58.7° | 60.0° |
| C11 | C12 | C7 | H11 | 56.8° | 60.0° |
| C12 | C11 | O11 | H27 | 62.7° | 60.0° |
| C11 | C12 | O12 | H28 | 180.0° | 60.0° |
| O12 | C12 | C7 | H4A | 123.7° | 120.0° |
| O12 | C12 | C7 | C8 | 179.1° | 180.0° |
| O12 | C12 | C7 | N7 | 64.2° | 60.0° |
| O12 | C12 | C11 | H3A | 60.6° | 59.9° |
| O12 | C12 | C7 | H11 | 59.7° | 60.0° |
| C12 | C7 | C8 | C9 | 60.8° | 60.0° |
| C12 | C7 | C8 | N7 | 119.3° | 120.0° |
| C12 | C7 | C8 | H11 | 119.4° | 120.0° |
| C12 | C7 | N7 | H11 | 123.0° | 120.0° |
| C7 | C12 | C11 | H3A | 57.5° | 60.0° |
| C12 | C7 | C8 | H12 | 179.1° | 60.0° |
| C12 | C7 | C8 | H13 | 59.2° | 180.0° |
| C12 | C7 | N7 | H21 | 180.0° | 180.0° |
| C12 | C7 | N7 | H22 | 60.0° | 56.0° |
| C7 | C12 | O12 | H28 | 62.0° | 180.0° |
| C9 | C8 | C7 | H12 | 120.0° | 120.0° |
| C9 | C8 | C7 | H13 | 120.0° | 120.0° |
| C9 | C8 | C7 | N7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H2A | 59.6° | 60.1° |
| C9 | C8 | C7 | H11 | 58.6° | 60.0° |
| C9 | C8 | H12 | H13 | 119.9° | 120.0° |
| C8 | C9 | N9 | H24 | 60.1° | 53.4° |
| C8 | C9 | N9 | H25 | 180.0° | 177.4° |
| C8 | C7 | N7 | H11 | 120.3° | 120.0° |
| C8 | C7 | C12 | H4A | 57.3° | 60.0° |
| C7 | C8 | H12 | H13 | 119.9° | 120.0° |
| C7 | C8 | C9 | H14 | 59.4° | 60.0° |
| C8 | C7 | N7 | H21 | 63.4° | 60.0° |
| C8 | C7 | N7 | H22 | 56.6° | 64.0° |
| N7 | C7 | C12 | H4A | 59.4° | 60.0° |
| N7 | C7 | C8 | H12 | 59.9° | 60.0° |
| N7 | C7 | C8 | H13 | 60.1° | 60.0° |
| C7 | N7 | H21 | H22 | 120.0° | 123.9° |
| H1 | C1 | C2 | H2 | 57.0° | 57.8° |
| H2A | C10 | C11 | H3A | 178.5° | 180.0° |
| H2A | C10 | C9 | H14 | 178.7° | 180.0° |
| H3A | C11 | C12 | H4A | 177.2° | 180.0° |
| H3A | C11 | O11 | H27 | 59.2° | 60.0° |
| H4A | C12 | C7 | H11 | 176.7° | 180.0° |
| H4A | C12 | O12 | H28 | 59.7° | 60.0° |
| H2 | C2 | C3 | H3 | 175.4° | 177.1° |
| H2 | C2 | N2 | H15 | 60.9° | 59.8° |
| H2 | C2 | N2 | H16 | 179.1° | 176.3° |
| H3 | C3 | C4 | H4 | 61.7° | 57.0° |
| H3 | C3 | O3 | HO3 | 59.9° | 59.9° |
| H4 | C4 | C5 | H5 | 56.8° | 57.6° |
| H5 | C5 | C6 | H61 | 177.9° | 65.1° |
| H5 | C5 | C6 | H62 | 59.5° | 175.0° |
| H61 | C6 | N6 | H18 | 59.2° | 60.0° |
| H61 | C6 | N6 | H19 | 60.8° | 176.0° |
| H62 | C6 | N6 | H18 | 59.2° | 60.1° |
| H62 | C6 | N6 | H19 | 179.2° | 63.9° |
| H11 | C7 | C8 | H12 | 61.5° | 180.0° |
| H11 | C7 | C8 | H13 | 178.6° | 59.9° |
| H11 | C7 | N7 | H21 | 57.0° | 60.0° |
| H11 | C7 | N7 | H22 | 177.0° | 176.0° |
| H12 | C8 | C9 | H14 | 60.6° | 180.0° |
| H13 | C8 | C9 | H14 | 179.4° | 60.0° |
| H14 | C9 | N9 | H24 | 59.6° | 66.6° |
| H14 | C9 | N9 | H25 | 60.4° | 57.4° |
