VTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C3 | doub | 1.35Å | 1.45Å | |
| C5 | NA1 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | sing | 1.43Å | 1.43Å | |
| CN2 | NA2 | sing | 1.47Å | 1.39Å | |
| CN1 | NA1 | sing | 1.47Å | 1.42Å | |
| NA1 | C4 | sing | 1.36Å | 1.39Å | |
| NA2 | C12 | sing | 1.35Å | 1.41Å | |
| NA2 | C11 | sing | 1.36Å | 1.39Å | |
| C12 | C10 | doub | 1.35Å | 1.40Å | |
| C2 | O1 | doub | 1.21Å | 1.30Å | |
| C2 | C1 | sing | 1.40Å | 1.42Å | |
| O1 | V | sing | 1.83Å | 2.01Å | |
| C13 | C11 | sing | 1.51Å | 1.39Å | |
| C13 | C14 | sing | 1.53Å | 1.38Å | |
| C11 | C8 | doub | 1.37Å | 1.38Å | |
| C10 | C9 | sing | 1.43Å | 1.38Å | |
| C8 | C9 | sing | 1.40Å | 1.46Å | |
| C8 | O4 | sing | 1.36Å | 1.26Å | |
| C9 | O3 | doub | 1.21Å | 1.36Å | |
| C4 | C1 | doub | 1.37Å | 1.43Å | |
| C4 | C6 | sing | 1.51Å | 1.39Å | |
| C1 | O2 | sing | 1.36Å | 1.30Å | |
| O4 | V | sing | 1.83Å | 2.04Å | |
| O3 | V | sing | 1.83Å | 1.71Å | |
| V | O2 | sing | 1.83Å | 1.81Å | |
| V | O6 | doub | 1.58Å | 1.78Å | |
| V | O5 | doub | 1.58Å | 1.57Å | |
| C6 | C7 | sing | 1.53Å | 1.41Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| CN1 | H7 | sing | 1.09Å | 1.10Å | |
| CN1 | H8 | sing | 1.09Å | 1.10Å | |
| CN1 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| CN2 | H15 | sing | 1.09Å | 1.10Å | |
| CN2 | H16 | sing | 1.09Å | 1.10Å | |
| CN2 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C5 | NA1 | 121.5° | 120.8° |
| C5 | C3 | C2 | 121.1° | 120.0° |
| C5 | C3 | H1 | 119.4° | 119.9° |
| C3 | C5 | H2 | 119.3° | 119.7° |
| C5 | NA1 | CN1 | 121.7° | 119.6° |
| C5 | NA1 | C4 | 117.9° | 120.9° |
| NA1 | C5 | H2 | 119.2° | 119.6° |
| C3 | C2 | O1 | 124.7° | 124.8° |
| C3 | C2 | C1 | 115.1° | 117.8° |
| C2 | C3 | H1 | 119.4° | 120.0° |
| CN2 | NA2 | C12 | 123.5° | 119.6° |
| CN2 | NA2 | C11 | 120.3° | 119.5° |
| NA2 | CN2 | H15 | 109.5° | 109.5° |
| NA2 | CN2 | H16 | 109.5° | 109.5° |
| NA2 | CN2 | H17 | 109.5° | 109.5° |
| CN1 | NA1 | C4 | 120.4° | 119.5° |
| NA1 | CN1 | H7 | 109.5° | 109.5° |
| NA1 | CN1 | H8 | 109.5° | 109.5° |
| NA1 | CN1 | H9 | 109.5° | 109.5° |
| NA1 | C4 | C1 | 120.9° | 121.0° |
| NA1 | C4 | C6 | 115.3° | 119.5° |
| C12 | NA2 | C11 | 116.2° | 121.0° |
| NA2 | C12 | C10 | 121.7° | 120.8° |
| NA2 | C12 | H14 | 119.1° | 119.6° |
| NA2 | C11 | C13 | 116.4° | 119.5° |
| NA2 | C11 | C8 | 124.3° | 121.0° |
| C12 | C10 | C9 | 121.3° | 120.1° |
| C12 | C10 | H13 | 119.4° | 120.0° |
| C10 | C12 | H14 | 119.2° | 119.7° |
| O1 | C2 | C1 | 120.0° | 117.4° |
| C2 | O1 | V | 105.4° | 113.2° |
| C2 | C1 | C4 | 123.4° | 119.4° |
| C2 | C1 | O2 | 113.5° | 113.8° |
| O1 | V | O4 | 81.1° | 91.2° |
| O1 | V | O3 | 83.5° | 90.5° |
| O1 | V | O2 | 85.1° | 86.6° |
| O1 | V | O6 | 89.2° | 89.9° |
| O1 | V | O5 | 177.2° | 177.7° |
| C11 | C13 | C14 | 121.9° | 109.5° |
| C13 | C11 | C8 | 119.3° | 119.5° |
| C11 | C13 | H18 | 106.3° | 109.5° |
| C11 | C13 | H19 | 106.3° | 109.5° |
| C14 | C13 | H18 | 106.3° | 109.5° |
| C14 | C13 | H19 | 106.2° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H21 | 109.5° | 109.5° |
| C13 | C14 | H22 | 109.4° | 109.4° |
| C11 | C8 | C9 | 118.1° | 119.4° |
| C11 | C8 | O4 | 138.9° | 126.7° |
| C10 | C9 | C8 | 118.3° | 117.8° |
| C10 | C9 | O3 | 121.3° | 124.9° |
| C9 | C10 | H13 | 119.3° | 120.0° |
| C9 | C8 | O4 | 103.0° | 113.8° |
| C8 | C9 | O3 | 120.3° | 117.4° |
| C8 | O4 | V | 119.7° | 109.0° |
| C9 | O3 | V | 116.8° | 113.2° |
| C1 | C4 | C6 | 123.8° | 119.5° |
| C4 | C1 | O2 | 123.0° | 126.7° |
| C4 | C6 | C7 | 111.5° | 109.5° |
| C4 | C6 | H3 | 109.0° | 109.5° |
| C4 | C6 | H4 | 109.0° | 109.5° |
| C1 | O2 | V | 115.7° | 109.0° |
| O4 | V | O3 | 80.1° | 86.6° |
| O4 | V | O2 | 165.2° | 176.9° |
| O4 | V | O6 | 91.6° | 91.1° |
| O4 | V | O5 | 100.4° | 91.1° |
| O3 | V | O2 | 93.0° | 91.2° |
| O3 | V | O6 | 169.6° | 177.7° |
| O3 | V | O5 | 99.1° | 89.9° |
| O2 | V | O6 | 93.7° | 91.1° |
| O2 | V | O5 | 93.5° | 91.1° |
| O6 | V | O5 | 88.4° | 89.9° |
| C7 | C6 | H3 | 109.0° | 109.5° |
| C7 | C6 | H4 | 109.0° | 109.5° |
| 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° | 109.5° |
| H7 | CN1 | H8 | 109.5° | 109.5° |
| H7 | CN1 | H9 | 109.5° | 109.4° |
| H8 | CN1 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H15 | CN2 | H16 | 109.5° | 109.5° |
| H15 | CN2 | H17 | 109.4° | 109.5° |
| H16 | CN2 | H17 | 109.5° | 109.4° |
| H18 | C13 | H19 | 109.5° | 109.4° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C5 | NA1 | H2 | 180.0° | 180.0° |
| C5 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C5 | NA1 | CN1 | 178.6° | 179.8° |
| C3 | C5 | NA1 | C4 | 2.4° | 0.2° |
| C5 | C3 | C2 | O1 | 175.3° | 179.8° |
| C5 | C3 | C2 | C1 | 0.1° | 0.2° |
| NA1 | C5 | C3 | C2 | 2.0° | 0.0° |
| C5 | NA1 | CN1 | C4 | 179.0° | 180.0° |
| C5 | NA1 | C4 | C1 | 0.9° | 0.1° |
| C5 | NA1 | C4 | C6 | 179.2° | 179.9° |
| NA1 | C5 | C3 | H1 | 178.1° | 180.0° |
| C5 | NA1 | CN1 | H7 | 180.0° | 0.0° |
| C5 | NA1 | CN1 | H8 | 60.0° | 120.0° |
| C5 | NA1 | CN1 | H9 | 60.0° | 120.0° |
| C3 | C2 | O1 | C1 | 175.0° | 180.0° |
| C3 | C2 | O1 | V | 179.3° | 179.7° |
| C3 | C2 | C1 | C4 | 1.7° | 0.3° |
| C3 | C2 | C1 | O2 | 179.5° | 179.6° |
| C2 | C3 | C5 | H2 | 178.0° | 179.9° |
| CN2 | NA2 | C12 | C11 | 179.7° | 179.9° |
| CN2 | NA2 | C12 | C10 | 178.6° | 179.8° |
| CN2 | NA2 | C11 | C13 | 1.9° | 0.2° |
| CN2 | NA2 | C11 | C8 | 178.3° | 179.8° |
| CN2 | NA2 | C12 | H14 | 1.5° | 0.3° |
| NA2 | CN2 | H15 | H16 | 120.0° | 120.0° |
| NA2 | CN2 | H15 | H17 | 120.0° | 120.0° |
| NA2 | CN2 | H16 | H17 | 120.0° | 120.0° |
| CN1 | NA1 | C4 | C1 | 179.9° | 179.9° |
| CN1 | NA1 | C4 | C6 | 0.2° | 0.1° |
| CN1 | NA1 | C5 | H2 | 1.4° | 0.1° |
| NA1 | CN1 | H7 | H8 | 120.0° | 120.0° |
| NA1 | CN1 | H7 | H9 | 120.0° | 120.0° |
| NA1 | CN1 | H8 | H9 | 120.0° | 120.0° |
| NA1 | C4 | C1 | C2 | 1.2° | 0.1° |
| NA1 | C4 | C1 | C6 | 179.9° | 180.0° |
| NA1 | C4 | C1 | O2 | 178.9° | 179.8° |
| NA1 | C4 | C6 | C7 | 95.9° | 85.0° |
| C4 | NA1 | C5 | H2 | 177.5° | 179.9° |
| NA1 | C4 | C6 | H3 | 143.8° | 35.0° |
| NA1 | C4 | C6 | H4 | 24.4° | 155.0° |
| C4 | NA1 | CN1 | H7 | 1.0° | 180.0° |
| C4 | NA1 | CN1 | H8 | 121.0° | 60.0° |
| C4 | NA1 | CN1 | H9 | 118.9° | 60.0° |
| NA2 | C12 | C10 | H14 | 180.0° | 179.9° |
| C12 | NA2 | C11 | C13 | 178.4° | 179.9° |
| C12 | NA2 | C11 | C8 | 2.0° | 0.1° |
| NA2 | C12 | C10 | C9 | 0.4° | 0.2° |
| NA2 | C12 | C10 | H13 | 179.6° | 180.0° |
| C12 | NA2 | CN2 | H15 | 180.0° | 0.0° |
| C12 | NA2 | CN2 | H16 | 60.0° | 120.0° |
| C12 | NA2 | CN2 | H17 | 60.0° | 120.0° |
| C11 | NA2 | C12 | C10 | 1.7° | 0.1° |
| NA2 | C11 | C13 | C8 | 176.6° | 180.0° |
| NA2 | C11 | C13 | C14 | 178.7° | 85.0° |
| NA2 | C11 | C8 | C9 | 0.2° | 0.1° |
| NA2 | C11 | C8 | O4 | 179.7° | 179.7° |
| C11 | NA2 | C12 | H14 | 178.3° | 179.8° |
| C11 | NA2 | CN2 | H15 | 0.3° | 179.9° |
| C11 | NA2 | CN2 | H16 | 120.3° | 59.9° |
| C11 | NA2 | CN2 | H17 | 119.7° | 60.1° |
| NA2 | C11 | C13 | H18 | 57.0° | 35.0° |
| NA2 | C11 | C13 | H19 | 59.6° | 155.0° |
| C12 | C10 | C9 | H13 | 180.0° | 179.9° |
| C12 | C10 | C9 | C8 | 2.3° | 0.4° |
| C12 | C10 | C9 | O3 | 179.4° | 179.5° |
| O1 | C2 | C1 | C4 | 177.1° | 179.7° |
| O1 | C2 | C1 | O2 | 5.1° | 0.4° |
| C2 | O1 | V | O4 | 178.4° | 177.2° |
| C2 | O1 | V | O3 | 97.5° | 90.6° |
| C2 | O1 | V | O2 | 3.9° | 0.6° |
| C2 | O1 | V | O6 | 89.9° | 91.7° |
| C2 | O1 | V | O5 | 57.1° | 7.9° |
| O1 | C2 | C3 | H1 | 4.7° | 0.2° |
| C1 | C2 | O1 | V | 5.7° | 0.3° |
| C2 | C1 | C4 | O2 | 177.6° | 179.9° |
| C2 | C1 | C4 | C6 | 178.6° | 179.9° |
| C2 | C1 | O2 | V | 1.1° | 0.8° |
| C1 | C2 | C3 | H1 | 179.8° | 179.8° |
| O1 | V | O4 | C8 | 88.5° | 89.6° |
| O1 | V | O3 | C9 | 85.8° | 90.6° |
| O1 | V | O2 | C1 | 1.5° | 0.7° |
| O1 | V | O4 | O3 | 84.9° | 90.4° |
| O1 | V | O4 | O2 | 21.9° | 44.8° |
| O1 | V | O4 | O6 | 89.0° | 89.9° |
| O1 | V | O4 | O5 | 177.7° | 179.8° |
| O1 | V | O3 | O2 | 84.7° | 86.6° |
| O1 | V | O3 | O6 | 45.3° | 98.4° |
| O1 | V | O3 | O5 | 178.8° | 177.7° |
| O1 | V | O2 | O6 | 88.9° | 89.8° |
| O1 | V | O2 | O5 | 177.6° | 179.7° |
| O1 | V | O6 | O5 | 178.5° | 177.7° |
| C11 | C13 | C14 | H18 | 121.7° | 120.0° |
| C11 | C13 | C14 | H19 | 121.7° | 120.0° |
| C13 | C11 | C8 | C9 | 176.5° | 179.9° |
| C13 | C11 | C8 | O4 | 3.4° | 0.3° |
| C11 | C13 | H18 | H19 | 114.4° | 120.0° |
| C11 | C13 | C14 | H20 | 180.0° | 60.0° |
| C11 | C13 | C14 | H21 | 60.0° | 60.0° |
| C11 | C13 | C14 | H22 | 60.0° | 180.0° |
| C14 | C13 | C11 | C8 | 2.1° | 95.0° |
| C14 | C13 | H18 | H19 | 114.4° | 120.0° |
| C13 | C14 | H20 | H21 | 120.0° | 120.0° |
| C13 | C14 | H20 | H22 | 120.0° | 120.0° |
| C13 | C14 | H21 | H22 | 120.0° | 119.9° |
| C11 | C8 | C9 | C10 | 2.0° | 0.4° |
| C11 | C8 | C9 | O4 | 179.9° | 179.9° |
| C11 | C8 | C9 | O3 | 179.2° | 179.5° |
| C11 | C8 | O4 | V | 177.7° | 179.2° |
| C8 | C11 | C13 | H18 | 119.6° | 145.0° |
| C8 | C11 | C13 | H19 | 123.8° | 25.0° |
| C10 | C9 | C8 | O3 | 177.2° | 179.9° |
| C10 | C9 | C8 | O4 | 178.1° | 179.5° |
| C10 | C9 | O3 | V | 178.8° | 179.8° |
| C9 | C10 | C12 | H14 | 179.6° | 180.0° |
| C9 | C8 | O4 | V | 2.1° | 1.0° |
| C8 | C9 | O3 | V | 4.1° | 0.1° |
| C8 | C9 | C10 | H13 | 177.7° | 179.7° |
| O4 | C8 | C9 | O3 | 0.9° | 0.6° |
| C8 | O4 | V | O3 | 3.6° | 0.8° |
| C8 | O4 | V | O2 | 66.6° | 44.8° |
| C8 | O4 | V | O6 | 177.4° | 179.5° |
| C8 | O4 | V | O5 | 93.8° | 90.6° |
| C9 | O3 | V | O4 | 3.7° | 0.6° |
| C9 | O3 | V | O2 | 170.6° | 177.2° |
| C9 | O3 | V | O6 | 40.5° | 7.8° |
| C9 | O3 | V | O5 | 95.4° | 91.7° |
| O3 | C9 | C10 | H13 | 0.6° | 0.4° |
| C4 | C1 | O2 | V | 179.0° | 179.3° |
| C1 | C4 | C6 | C7 | 84.2° | 95.0° |
| C1 | C4 | C6 | H3 | 36.1° | 145.0° |
| C1 | C4 | C6 | H4 | 155.5° | 25.0° |
| C6 | C4 | C1 | O2 | 1.0° | 0.2° |
| C4 | C6 | C7 | H3 | 120.3° | 120.0° |
| C4 | C6 | C7 | H4 | 120.3° | 120.0° |
| C4 | C6 | H3 | H4 | 119.1° | 120.0° |
| C4 | C6 | C7 | H10 | 180.0° | 60.0° |
| C4 | C6 | C7 | H11 | 60.0° | 180.0° |
| C4 | C6 | C7 | H12 | 60.0° | 60.0° |
| C1 | O2 | V | O4 | 23.2° | 44.1° |
| C1 | O2 | V | O3 | 84.7° | 89.7° |
| C1 | O2 | V | O6 | 87.4° | 90.5° |
| C1 | O2 | V | O5 | 176.0° | 179.6° |
| O4 | V | O3 | O2 | 166.8° | 177.8° |
| O4 | V | O3 | O6 | 36.8° | 7.2° |
| O4 | V | O3 | O5 | 99.1° | 91.1° |
| O4 | V | O2 | O6 | 110.6° | 134.7° |
| O4 | V | O2 | O5 | 160.8° | 135.4° |
| O4 | V | O6 | O5 | 100.4° | 91.1° |
| O3 | V | O2 | O6 | 172.1° | 179.8° |
| O3 | V | O2 | O5 | 99.3° | 89.9° |
| O3 | V | O6 | O5 | 136.6° | 83.9° |
| O2 | V | O6 | O5 | 93.4° | 91.1° |
| C7 | C6 | H3 | H4 | 119.1° | 120.0° |
| 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° | 0.0° |
| H3 | C6 | C7 | H10 | 59.7° | 60.0° |
| H3 | C6 | C7 | H11 | 179.7° | 60.0° |
| H3 | C6 | C7 | H12 | 60.3° | 180.0° |
| H4 | C6 | C7 | H10 | 59.7° | 180.0° |
| H4 | C6 | C7 | H11 | 60.3° | 60.0° |
| H4 | C6 | C7 | H12 | 179.7° | 60.0° |
| H7 | CN1 | H8 | H9 | 120.0° | 119.9° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| H13 | C10 | C12 | H14 | 0.4° | 0.1° |
| H15 | CN2 | H16 | H17 | 120.0° | 120.0° |
| H18 | C13 | C14 | H20 | 58.3° | 180.0° |
| H18 | C13 | C14 | H21 | 178.3° | 60.0° |
| H18 | C13 | C14 | H22 | 61.7° | 60.0° |
| H19 | C13 | C14 | H20 | 58.3° | 60.0° |
| H19 | C13 | C14 | H21 | 61.8° | 179.9° |
| H19 | C13 | C14 | H22 | 178.3° | 60.0° |
| H20 | C14 | H21 | H22 | 120.0° | 120.0° |
