VTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C3 | doub | 1.36Å | 1.45Å | |
| C5 | NA1 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | sing | 1.41Å | 1.43Å | |
| CN2 | NA2 | sing | 1.48Å | 1.39Å | |
| CN1 | NA1 | sing | 1.48Å | 1.42Å | |
| NA1 | C4 | sing | 1.40Å | 1.39Å | |
| NA2 | C12 | sing | 1.36Å | 1.41Å | |
| NA2 | C11 | sing | 1.39Å | 1.39Å | |
| C12 | C10 | doub | 1.36Å | 1.40Å | |
| C2 | O1 | doub | 1.27Å | 1.30Å | |
| C2 | C1 | sing | 1.41Å | 1.42Å | |
| O1 | V | sing | 1.65Å | 2.01Å | |
| C13 | C11 | sing | 1.51Å | 1.39Å | |
| C13 | C14 | sing | 1.52Å | 1.38Å | |
| C11 | C8 | doub | 1.40Å | 1.38Å | |
| C10 | C9 | sing | 1.42Å | 1.38Å | |
| C8 | C9 | sing | 1.43Å | 1.46Å | |
| C8 | O4 | sing | 1.25Å | 1.26Å | |
| C9 | O3 | doub | 1.27Å | 1.36Å | |
| C4 | C1 | doub | 1.40Å | 1.43Å | |
| C4 | C6 | sing | 1.51Å | 1.39Å | |
| C1 | O2 | sing | 1.25Å | 1.30Å | |
| O4 | V | sing | 1.97Å | 2.04Å | |
| O3 | V | sing | 1.64Å | 1.71Å | |
| V | O2 | sing | 1.66Å | 1.81Å | |
| V | O6 | sing | 2.25Å | 1.78Å | |
| V | O5 | doub | 1.64Å | 1.57Å | |
| C6 | C7 | sing | 1.52Å | 1.41Å | |
| C3 | H1 | sing | 0.94Å | 1.08Å | |
| C5 | H2 | sing | 0.94Å | 1.08Å | |
| C6 | H3 | sing | 0.98Å | 1.10Å | |
| C6 | H4 | sing | 0.98Å | 1.10Å | |
| CN1 | H7 | sing | 0.97Å | 1.10Å | |
| CN1 | H8 | sing | 0.97Å | 1.10Å | |
| CN1 | H9 | sing | 0.97Å | 1.10Å | |
| C7 | H10 | sing | 0.97Å | 1.10Å | |
| C7 | H11 | sing | 0.97Å | 1.10Å | |
| C7 | H12 | sing | 0.97Å | 1.10Å | |
| C10 | H13 | sing | 0.94Å | 1.08Å | |
| C12 | H14 | sing | 0.94Å | 1.08Å | |
| CN2 | H15 | sing | 0.97Å | 1.10Å | |
| CN2 | H16 | sing | 0.97Å | 1.10Å | |
| CN2 | H17 | sing | 0.97Å | 1.10Å | |
| C13 | H18 | sing | 0.98Å | 1.10Å | |
| C13 | H19 | sing | 0.98Å | 1.10Å | |
| C14 | H20 | sing | 0.97Å | 1.10Å | |
| C14 | H21 | sing | 0.97Å | 1.10Å | |
| C14 | H22 | sing | 0.97Å | 1.10Å | |
| H5 | O6 | sing | 0.86Å | 0.95Å | |
| H6 | O6 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C5 | NA1 | 121.5° | 122.6° |
| C5 | C3 | C2 | 121.1° | 119.7° |
| C5 | C3 | H1 | 119.4° | 120.3° |
| C3 | C5 | H2 | 119.3° | 118.2° |
| C5 | NA1 | CN1 | 121.7° | 117.7° |
| C5 | NA1 | C4 | 117.9° | 119.9° |
| NA1 | C5 | H2 | 119.2° | 119.2° |
| C3 | C2 | O1 | 124.7° | 125.9° |
| C3 | C2 | C1 | 115.1° | 118.4° |
| C2 | C3 | H1 | 119.4° | 120.0° |
| CN2 | NA2 | C12 | 123.5° | 117.7° |
| CN2 | NA2 | C11 | 120.3° | 122.4° |
| NA2 | CN2 | H15 | 109.5° | 109.8° |
| NA2 | CN2 | H16 | 109.5° | 110.8° |
| NA2 | CN2 | H17 | 109.5° | 109.6° |
| CN1 | NA1 | C4 | 120.4° | 122.4° |
| NA1 | CN1 | H7 | 109.5° | 109.8° |
| NA1 | CN1 | H8 | 109.5° | 110.7° |
| NA1 | CN1 | H9 | 109.5° | 109.6° |
| NA1 | C4 | C1 | 120.9° | 119.3° |
| NA1 | C4 | C6 | 115.3° | 124.5° |
| C12 | NA2 | C11 | 116.2° | 119.9° |
| NA2 | C12 | C10 | 121.7° | 122.8° |
| NA2 | C12 | H14 | 119.1° | 119.0° |
| NA2 | C11 | C13 | 116.4° | 124.6° |
| NA2 | C11 | C8 | 124.3° | 119.4° |
| C12 | C10 | C9 | 121.3° | 119.9° |
| C12 | C10 | H13 | 119.4° | 120.1° |
| C10 | C12 | H14 | 119.2° | 118.2° |
| O1 | C2 | C1 | 120.0° | 115.7° |
| C2 | O1 | V | 105.4° | 103.8° |
| C2 | C1 | C4 | 123.4° | 120.0° |
| C2 | C1 | O2 | 113.5° | 113.5° |
| O1 | V | O4 | 81.1° | 103.3° |
| O1 | V | O3 | 83.5° | 138.7° |
| O1 | V | O2 | 85.1° | 95.9° |
| O1 | V | O6 | 89.2° | 75.0° |
| O1 | V | O5 | 177.2° | 70.2° |
| C11 | C13 | C14 | 121.9° | 113.5° |
| C13 | C11 | C8 | 119.3° | 116.1° |
| C11 | C13 | H18 | 106.3° | 110.3° |
| C11 | C13 | H19 | 106.3° | 109.6° |
| C14 | C13 | H18 | 106.3° | 110.1° |
| C14 | C13 | H19 | 106.2° | 108.9° |
| C13 | C14 | H20 | 109.5° | 109.6° |
| C13 | C14 | H21 | 109.5° | 109.5° |
| C13 | C14 | H22 | 109.4° | 109.5° |
| C11 | C8 | C9 | 118.1° | 120.2° |
| C11 | C8 | O4 | 138.9° | 125.5° |
| C10 | C9 | C8 | 118.3° | 117.8° |
| C10 | C9 | O3 | 121.3° | 125.5° |
| C9 | C10 | H13 | 119.3° | 120.0° |
| C9 | C8 | O4 | 103.0° | 114.3° |
| C8 | C9 | O3 | 120.3° | 116.6° |
| C8 | O4 | V | 119.7° | 97.8° |
| C9 | O3 | V | 116.8° | 104.3° |
| C1 | C4 | C6 | 123.8° | 116.2° |
| C4 | C1 | O2 | 123.0° | 126.4° |
| C4 | C6 | C7 | 111.5° | 113.4° |
| C4 | C6 | H3 | 109.0° | 110.3° |
| C4 | C6 | H4 | 109.0° | 109.6° |
| C1 | O2 | V | 115.7° | 105.8° |
| O4 | V | O3 | 80.1° | 87.6° |
| O4 | V | O2 | 165.2° | 160.3° |
| O4 | V | O6 | 91.6° | 72.7° |
| O4 | V | O5 | 100.4° | 78.8° |
| O3 | V | O2 | 93.0° | 80.6° |
| O3 | V | O6 | 169.6° | 145.2° |
| O3 | V | O5 | 99.1° | 73.2° |
| O2 | V | O6 | 93.7° | 108.9° |
| O2 | V | O5 | 93.5° | 112.3° |
| O6 | V | O5 | 88.4° | 127.8° |
| V | O6 | H5 | 109.5° | 111.0° |
| V | O6 | H6 | 109.5° | 109.8° |
| C7 | C6 | H3 | 109.0° | 110.1° |
| C7 | C6 | H4 | 109.0° | 108.8° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 104.2° |
| H7 | CN1 | H8 | 109.5° | 108.3° |
| H7 | CN1 | H9 | 109.5° | 109.7° |
| H8 | CN1 | H9 | 109.5° | 108.6° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H15 | CN2 | H16 | 109.5° | 108.3° |
| H15 | CN2 | H17 | 109.4° | 109.7° |
| H16 | CN2 | H17 | 109.5° | 108.6° |
| H18 | C13 | H19 | 109.5° | 104.1° |
| H20 | C14 | H21 | 109.5° | 109.4° |
| H20 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.4° |
| H5 | O6 | H6 | 109.4° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C5 | NA1 | H2 | 180.0° | 179.6° |
| C5 | C3 | C2 | H1 | 180.0° | 179.6° |
| C3 | C5 | NA1 | CN1 | 178.6° | 179.9° |
| C3 | C5 | NA1 | C4 | 2.4° | 0.5° |
| C5 | C3 | C2 | O1 | 175.3° | 179.5° |
| C5 | C3 | C2 | C1 | 0.1° | 0.6° |
| NA1 | C5 | C3 | C2 | 2.0° | 0.7° |
| C5 | NA1 | CN1 | C4 | 179.0° | 179.6° |
| C5 | NA1 | C4 | C1 | 0.9° | 0.3° |
| C5 | NA1 | C4 | C6 | 179.2° | 179.6° |
| NA1 | C5 | C3 | H1 | 178.1° | 179.8° |
| C5 | NA1 | CN1 | H7 | 180.0° | 124.0° |
| C5 | NA1 | CN1 | H8 | 60.0° | 4.4° |
| C5 | NA1 | CN1 | H9 | 60.0° | 115.4° |
| C3 | C2 | O1 | C1 | 175.0° | 178.9° |
| C3 | C2 | O1 | V | 179.3° | 164.1° |
| C3 | C2 | C1 | C4 | 1.7° | 0.4° |
| C3 | C2 | C1 | O2 | 179.5° | 179.4° |
| C2 | C3 | C5 | H2 | 178.0° | 179.7° |
| CN2 | NA2 | C12 | C11 | 179.7° | 179.5° |
| CN2 | NA2 | C12 | C10 | 178.6° | 180.0° |
| CN2 | NA2 | C11 | C13 | 1.9° | 0.3° |
| CN2 | NA2 | C11 | C8 | 178.3° | 179.7° |
| CN2 | NA2 | C12 | H14 | 1.5° | 0.4° |
| NA2 | CN2 | H15 | H16 | 120.0° | 121.1° |
| NA2 | CN2 | H15 | H17 | 120.0° | 120.5° |
| NA2 | CN2 | H16 | H17 | 120.0° | 120.4° |
| CN1 | NA1 | C4 | C1 | 179.9° | 179.8° |
| CN1 | NA1 | C4 | C6 | 0.2° | 0.0° |
| CN1 | NA1 | C5 | H2 | 1.4° | 0.4° |
| NA1 | CN1 | H7 | H8 | 120.0° | 121.0° |
| NA1 | CN1 | H7 | H9 | 120.0° | 120.6° |
| NA1 | CN1 | H8 | H9 | 120.0° | 120.4° |
| NA1 | C4 | C1 | C2 | 1.2° | 0.3° |
| NA1 | C4 | C1 | C6 | 179.9° | 179.9° |
| NA1 | C4 | C1 | O2 | 178.9° | 179.5° |
| NA1 | C4 | C6 | C7 | 95.9° | 93.4° |
| C4 | NA1 | C5 | H2 | 177.5° | 179.9° |
| NA1 | C4 | C6 | H3 | 143.8° | 30.7° |
| NA1 | C4 | C6 | H4 | 24.4° | 144.8° |
| C4 | NA1 | CN1 | H7 | 1.0° | 56.5° |
| C4 | NA1 | CN1 | H8 | 121.0° | 176.0° |
| C4 | NA1 | CN1 | H9 | 118.9° | 64.2° |
| NA2 | C12 | C10 | H14 | 180.0° | 179.6° |
| C12 | NA2 | C11 | C13 | 178.4° | 179.8° |
| C12 | NA2 | C11 | C8 | 2.0° | 0.2° |
| NA2 | C12 | C10 | C9 | 0.4° | 0.4° |
| NA2 | C12 | C10 | H13 | 179.6° | 179.8° |
| C12 | NA2 | CN2 | H15 | 180.0° | 123.9° |
| C12 | NA2 | CN2 | H16 | 60.0° | 4.3° |
| C12 | NA2 | CN2 | H17 | 60.0° | 115.5° |
| C11 | NA2 | C12 | C10 | 1.7° | 0.5° |
| NA2 | C11 | C13 | C8 | 176.6° | 179.9° |
| NA2 | C11 | C13 | C14 | 178.7° | 93.5° |
| NA2 | C11 | C8 | C9 | 0.2° | 0.2° |
| NA2 | C11 | C8 | O4 | 179.7° | 179.4° |
| C11 | NA2 | C12 | H14 | 178.3° | 179.9° |
| C11 | NA2 | CN2 | H15 | 0.3° | 56.6° |
| C11 | NA2 | CN2 | H16 | 120.3° | 176.2° |
| C11 | NA2 | CN2 | H17 | 119.7° | 64.0° |
| NA2 | C11 | C13 | H18 | 57.0° | 30.5° |
| NA2 | C11 | C13 | H19 | 59.6° | 144.5° |
| C12 | C10 | C9 | H13 | 180.0° | 179.8° |
| C12 | C10 | C9 | C8 | 2.3° | 0.1° |
| C12 | C10 | C9 | O3 | 179.4° | 180.0° |
| O1 | C2 | C1 | C4 | 177.1° | 179.5° |
| O1 | C2 | C1 | O2 | 5.1° | 0.4° |
| C2 | O1 | V | O4 | 178.4° | 155.4° |
| C2 | O1 | V | O3 | 97.5° | 102.8° |
| C2 | O1 | V | O2 | 3.9° | 20.3° |
| C2 | O1 | V | O6 | 89.9° | 87.6° |
| C2 | O1 | V | O5 | 57.1° | 131.9° |
| O1 | C2 | C3 | H1 | 4.7° | 0.9° |
| C1 | C2 | O1 | V | 5.7° | 14.8° |
| C2 | C1 | C4 | O2 | 177.6° | 179.8° |
| C2 | C1 | C4 | C6 | 178.6° | 179.6° |
| C2 | C1 | O2 | V | 1.1° | 15.4° |
| C1 | C2 | C3 | H1 | 179.8° | 179.8° |
| O1 | V | O4 | C8 | 88.5° | 177.1° |
| O1 | V | O3 | C9 | 85.8° | 145.2° |
| O1 | V | O2 | C1 | 1.5° | 21.1° |
| O1 | V | O4 | O3 | 84.9° | 139.7° |
| O1 | V | O4 | O2 | 21.9° | 167.2° |
| O1 | V | O4 | O6 | 89.0° | 69.4° |
| O1 | V | O4 | O5 | 177.7° | 66.4° |
| O1 | V | O3 | O2 | 84.7° | 88.3° |
| O1 | V | O3 | O6 | 45.3° | 162.1° |
| O1 | V | O3 | O5 | 178.8° | 28.5° |
| O1 | V | O2 | O6 | 88.9° | 76.1° |
| O1 | V | O2 | O5 | 177.6° | 71.0° |
| O1 | V | O6 | O5 | 178.5° | 49.3° |
| O1 | V | O6 | H5 | 178.5° | 64.8° |
| O1 | V | O6 | H6 | 61.5° | 176.4° |
| C11 | C13 | C14 | H18 | 121.7° | 124.1° |
| C11 | C13 | C14 | H19 | 121.7° | 122.4° |
| C13 | C11 | C8 | C9 | 176.5° | 179.8° |
| C13 | C11 | C8 | O4 | 3.4° | 0.7° |
| C11 | C13 | H18 | H19 | 114.4° | 117.5° |
| C11 | C13 | C14 | H20 | 180.0° | 178.7° |
| C11 | C13 | C14 | H21 | 60.0° | 61.3° |
| C11 | C13 | C14 | H22 | 60.0° | 58.6° |
| C14 | C13 | C11 | C8 | 2.1° | 86.5° |
| C14 | C13 | H18 | H19 | 114.4° | 116.6° |
| C13 | C14 | H20 | H21 | 120.0° | 120.0° |
| C13 | C14 | H20 | H22 | 120.0° | 120.1° |
| C13 | C14 | H21 | H22 | 120.0° | 120.0° |
| C11 | C8 | C9 | C10 | 2.0° | 0.4° |
| C11 | C8 | C9 | O4 | 179.9° | 179.2° |
| C11 | C8 | C9 | O3 | 179.2° | 179.7° |
| C11 | C8 | O4 | V | 177.7° | 153.7° |
| C8 | C11 | C13 | H18 | 119.6° | 149.5° |
| C8 | C11 | C13 | H19 | 123.8° | 35.5° |
| C10 | C9 | C8 | O3 | 177.2° | 179.9° |
| C10 | C9 | C8 | O4 | 178.1° | 179.6° |
| C10 | C9 | O3 | V | 178.8° | 147.4° |
| C9 | C10 | C12 | H14 | 179.6° | 180.0° |
| C9 | C8 | O4 | V | 2.1° | 25.5° |
| C8 | C9 | O3 | V | 4.1° | 32.7° |
| C8 | C9 | C10 | H13 | 177.7° | 179.8° |
| O4 | C8 | C9 | O3 | 0.9° | 0.5° |
| C8 | O4 | V | O3 | 3.6° | 37.3° |
| C8 | O4 | V | O2 | 66.6° | 15.7° |
| C8 | O4 | V | O6 | 177.4° | 113.5° |
| C8 | O4 | V | O5 | 93.8° | 110.7° |
| C9 | O3 | V | O4 | 3.7° | 37.7° |
| C9 | O3 | V | O2 | 170.6° | 126.5° |
| C9 | O3 | V | O6 | 40.5° | 16.9° |
| C9 | O3 | V | O5 | 95.4° | 116.7° |
| O3 | C9 | C10 | H13 | 0.6° | 0.2° |
| C4 | C1 | O2 | V | 179.0° | 164.4° |
| C1 | C4 | C6 | C7 | 84.2° | 86.7° |
| C1 | C4 | C6 | H3 | 36.1° | 149.2° |
| C1 | C4 | C6 | H4 | 155.5° | 35.1° |
| C6 | C4 | C1 | O2 | 1.0° | 0.6° |
| C4 | C6 | C7 | H3 | 120.3° | 124.1° |
| C4 | C6 | C7 | H4 | 120.3° | 122.3° |
| C4 | C6 | H3 | H4 | 119.1° | 117.5° |
| C4 | C6 | C7 | H10 | 180.0° | 179.0° |
| C4 | C6 | C7 | H11 | 60.0° | 61.0° |
| C4 | C6 | C7 | H12 | 60.0° | 59.0° |
| C1 | O2 | V | O4 | 23.2° | 146.4° |
| C1 | O2 | V | O3 | 84.7° | 159.6° |
| C1 | O2 | V | O6 | 87.4° | 55.0° |
| C1 | O2 | V | O5 | 176.0° | 92.1° |
| O4 | V | O3 | O2 | 166.8° | 164.2° |
| O4 | V | O3 | O6 | 36.8° | 54.5° |
| O4 | V | O3 | O5 | 99.1° | 79.0° |
| O4 | V | O2 | O6 | 110.6° | 91.4° |
| O4 | V | O2 | O5 | 160.8° | 121.5° |
| O4 | V | O6 | O5 | 100.4° | 60.1° |
| O4 | V | O6 | H5 | 100.4° | 44.7° |
| O4 | V | O6 | H6 | 19.6° | 74.2° |
| O3 | V | O2 | O6 | 172.1° | 145.4° |
| O3 | V | O2 | O5 | 99.3° | 67.5° |
| O3 | V | O6 | O5 | 136.6° | 118.5° |
| O3 | V | O6 | H5 | 136.6° | 103.1° |
| O3 | V | O6 | H6 | 16.6° | 15.8° |
| O2 | V | O6 | O5 | 93.4° | 140.5° |
| O2 | V | O6 | H5 | 93.5° | 156.0° |
| O2 | V | O6 | H6 | 146.6° | 85.2° |
| V | O6 | H5 | H6 | 120.0° | 120.1° |
| O5 | V | O6 | H5 | 0.0° | 15.4° |
| O5 | V | O6 | H6 | 120.0° | 134.3° |
| C7 | C6 | H3 | H4 | 119.1° | 116.5° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H12 | 120.0° | 120.0° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| H1 | C3 | C5 | H2 | 2.0° | 0.2° |
| H3 | C6 | C7 | H10 | 59.7° | 54.9° |
| H3 | C6 | C7 | H11 | 179.7° | 174.9° |
| H3 | C6 | C7 | H12 | 60.3° | 65.1° |
| H4 | C6 | C7 | H10 | 59.7° | 58.8° |
| H4 | C6 | C7 | H11 | 60.3° | 61.3° |
| H4 | C6 | C7 | H12 | 179.7° | 178.7° |
| H7 | CN1 | H8 | H9 | 120.0° | 119.1° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| H13 | C10 | C12 | H14 | 0.4° | 0.2° |
| H15 | CN2 | H16 | H17 | 120.0° | 119.1° |
| H18 | C13 | C14 | H20 | 58.3° | 54.6° |
| H18 | C13 | C14 | H21 | 178.3° | 174.6° |
| H18 | C13 | C14 | H22 | 61.7° | 65.5° |
| H19 | C13 | C14 | H20 | 58.3° | 58.9° |
| H19 | C13 | C14 | H21 | 61.8° | 61.1° |
| H19 | C13 | C14 | H22 | 178.3° | 179.0° |
| H20 | C14 | H21 | H22 | 120.0° | 119.9° |
