VYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C17 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.32Å | Aromatic |
| C19 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N12 | sing | 1.40Å | 1.45Å | |
| N12 | C11 | sing | 1.35Å | 1.43Å | |
| C11 | N10 | sing | 1.35Å | 1.47Å | |
| C11 | O13 | doub | 1.22Å | 1.18Å | |
| N10 | C09 | sing | 1.47Å | 1.45Å | |
| C09 | C08 | sing | 1.53Å | 1.48Å | |
| O26 | S25 | doub | 1.42Å | 1.40Å | |
| C08 | S25 | sing | 1.81Å | 1.77Å | |
| S25 | N07 | sing | 1.66Å | 1.61Å | |
| S25 | O27 | doub | 1.42Å | 1.43Å | |
| N07 | C04 | sing | 1.40Å | 1.38Å | |
| C04 | C03 | doub | 1.39Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.34Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.33Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.35Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.32Å | Aromatic |
| C01 | S21 | sing | 1.76Å | 1.78Å | |
| N24 | S21 | sing | 1.66Å | 1.61Å | |
| O23 | S21 | doub | 1.42Å | 1.30Å | |
| S21 | O22 | doub | 1.42Å | 1.33Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| N07 | H10 | sing | 0.97Å | 1.00Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å | |
| N24 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C17 | C18 | 124.7° | 119.9° |
| C20 | C17 | C16 | 117.6° | 119.9° |
| C17 | C20 | H3 | 109.5° | 109.5° |
| C17 | C20 | H4 | 109.4° | 109.4° |
| C17 | C20 | H5 | 109.5° | 109.5° |
| C17 | C18 | C19 | 123.6° | 120.1° |
| C18 | C17 | C16 | 117.7° | 120.1° |
| C17 | C18 | H17 | 118.2° | 120.0° |
| C18 | C19 | C14 | 118.4° | 119.9° |
| C19 | C18 | H17 | 118.2° | 119.9° |
| C18 | C19 | H18 | 120.8° | 120.1° |
| C17 | C16 | C15 | 118.3° | 120.1° |
| C17 | C16 | H16 | 120.8° | 120.0° |
| C19 | C14 | C15 | 115.3° | 119.8° |
| C19 | C14 | N12 | 130.3° | 120.1° |
| C14 | C19 | H18 | 120.8° | 120.0° |
| C16 | C15 | C14 | 126.5° | 119.9° |
| C16 | C15 | H2 | 116.8° | 120.1° |
| C15 | C16 | H16 | 120.9° | 120.0° |
| C15 | C14 | N12 | 113.4° | 120.1° |
| C14 | C15 | H2 | 116.8° | 120.0° |
| C14 | N12 | C11 | 139.4° | 120.0° |
| C14 | N12 | H1 | 110.3° | 120.0° |
| N12 | C11 | N10 | 111.6° | 120.0° |
| N12 | C11 | O13 | 120.7° | 120.0° |
| C11 | N12 | H1 | 110.3° | 120.0° |
| N10 | C11 | O13 | 127.6° | 120.0° |
| C11 | N10 | C09 | 140.0° | 120.0° |
| C11 | N10 | H15 | 110.0° | 120.0° |
| N10 | C09 | C08 | 123.5° | 109.4° |
| N10 | C09 | H13 | 105.9° | 109.5° |
| N10 | C09 | H14 | 105.8° | 109.5° |
| C09 | N10 | H15 | 110.0° | 120.0° |
| C09 | C08 | S25 | 107.3° | 109.4° |
| C09 | C08 | H11 | 110.0° | 109.5° |
| C09 | C08 | H12 | 110.0° | 109.5° |
| C08 | C09 | H13 | 105.8° | 109.5° |
| C08 | C09 | H14 | 105.9° | 109.5° |
| O26 | S25 | C08 | 118.1° | 110.5° |
| O26 | S25 | N07 | 116.7° | 104.2° |
| O26 | S25 | O27 | 89.7° | 121.0° |
| C08 | S25 | N07 | 114.4° | 104.4° |
| C08 | S25 | O27 | 122.3° | 110.6° |
| S25 | C08 | H11 | 110.0° | 109.5° |
| S25 | C08 | H12 | 110.0° | 109.4° |
| N07 | S25 | O27 | 90.7° | 104.3° |
| S25 | N07 | C04 | 127.4° | 120.0° |
| S25 | N07 | H10 | 104.8° | 120.0° |
| N07 | C04 | C03 | 128.9° | 120.1° |
| N07 | C04 | C05 | 106.6° | 120.1° |
| C04 | N07 | H10 | 104.8° | 120.0° |
| C03 | C04 | C05 | 124.5° | 119.9° |
| C04 | C03 | C02 | 116.2° | 119.9° |
| C04 | C03 | H7 | 121.9° | 120.0° |
| C04 | C05 | C06 | 117.0° | 119.9° |
| C04 | C05 | H8 | 121.5° | 120.0° |
| C03 | C02 | C01 | 118.3° | 120.0° |
| C03 | C02 | H6 | 120.8° | 120.0° |
| C02 | C03 | H7 | 121.9° | 120.0° |
| C05 | C06 | C01 | 121.2° | 120.1° |
| C06 | C05 | H8 | 121.5° | 120.0° |
| C05 | C06 | H9 | 119.4° | 120.0° |
| C02 | C01 | C06 | 122.7° | 120.2° |
| C02 | C01 | S21 | 123.9° | 119.9° |
| C01 | C02 | H6 | 120.8° | 119.9° |
| C06 | C01 | S21 | 113.2° | 119.9° |
| C01 | C06 | H9 | 119.4° | 119.9° |
| C01 | S21 | N24 | 105.2° | 107.2° |
| C01 | S21 | O23 | 107.0° | 106.4° |
| C01 | S21 | O22 | 110.8° | 106.4° |
| N24 | S21 | O23 | 116.7° | 106.4° |
| N24 | S21 | O22 | 106.9° | 106.4° |
| S21 | N24 | H19 | 109.5° | 120.0° |
| S21 | N24 | H20 | 109.5° | 120.0° |
| O23 | S21 | O22 | 110.2° | 123.1° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H19 | N24 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C17 | C18 | C16 | 179.6° | 180.0° |
| C20 | C17 | C18 | C19 | 178.5° | 179.7° |
| C20 | C17 | C16 | C15 | 178.2° | 180.0° |
| C17 | C20 | H3 | H4 | 120.0° | 120.0° |
| C17 | C20 | H3 | H5 | 120.0° | 120.0° |
| C17 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | C17 | C16 | H16 | 1.8° | 0.0° |
| C20 | C17 | C18 | H17 | 1.5° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 3.7° | 0.2° |
| C18 | C17 | C16 | C15 | 2.2° | 0.0° |
| C18 | C17 | C20 | H3 | 90.2° | 90.0° |
| C18 | C17 | C20 | H4 | 149.8° | 30.0° |
| C18 | C17 | C20 | H5 | 29.8° | 150.0° |
| C18 | C17 | C16 | H16 | 177.8° | 180.0° |
| C17 | C18 | C19 | H18 | 176.3° | 179.9° |
| C19 | C18 | C17 | C16 | 1.8° | 0.3° |
| C18 | C19 | C14 | H18 | 180.0° | 179.8° |
| C18 | C19 | C14 | C15 | 5.6° | 0.0° |
| C18 | C19 | C14 | N12 | 173.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 4.9° | 0.3° |
| C17 | C16 | C15 | H2 | 175.1° | 180.0° |
| C16 | C17 | C20 | H3 | 90.2° | 90.0° |
| C16 | C17 | C20 | H4 | 29.9° | 150.0° |
| C16 | C17 | C20 | H5 | 149.9° | 30.0° |
| C16 | C17 | C18 | H17 | 178.2° | 180.0° |
| C19 | C14 | C15 | C16 | 6.6° | 0.3° |
| C19 | C14 | C15 | N12 | 169.6° | 180.0° |
| C19 | C14 | N12 | C11 | 102.5° | 144.7° |
| C19 | C14 | N12 | H1 | 77.5° | 35.7° |
| C19 | C14 | C15 | H2 | 173.4° | 180.0° |
| C14 | C19 | C18 | H17 | 176.3° | 180.0° |
| C16 | C15 | C14 | H2 | 180.0° | 179.7° |
| C16 | C15 | C14 | N12 | 176.2° | 179.7° |
| C15 | C14 | N12 | C11 | 89.9° | 35.3° |
| C15 | C14 | N12 | H1 | 90.1° | 144.4° |
| C14 | C15 | C16 | H16 | 175.1° | 179.8° |
| C15 | C14 | C19 | H18 | 174.3° | 179.8° |
| C14 | N12 | C11 | H1 | 180.0° | 179.6° |
| C14 | N12 | C11 | N10 | 172.6° | 175.7° |
| C14 | N12 | C11 | O13 | 9.2° | 4.4° |
| N12 | C14 | C15 | H2 | 3.8° | 0.0° |
| N12 | C14 | C19 | H18 | 6.9° | 0.2° |
| N12 | C11 | N10 | O13 | 178.1° | 180.0° |
| N12 | C11 | N10 | C09 | 176.8° | 180.0° |
| N12 | C11 | N10 | H15 | 3.2° | 0.1° |
| C11 | N10 | C09 | H15 | 180.0° | 179.9° |
| C11 | N10 | C09 | C08 | 24.8° | 179.9° |
| N10 | C11 | N12 | H1 | 7.5° | 4.7° |
| C11 | N10 | C09 | H13 | 146.8° | 60.0° |
| C11 | N10 | C09 | H14 | 97.1° | 60.0° |
| O13 | C11 | N10 | C09 | 1.3° | 0.1° |
| O13 | C11 | N12 | H1 | 170.8° | 175.2° |
| O13 | C11 | N10 | H15 | 178.7° | 180.0° |
| N10 | C09 | C08 | H13 | 121.9° | 120.0° |
| N10 | C09 | C08 | H14 | 121.9° | 120.0° |
| N10 | C09 | C08 | S25 | 136.7° | 180.0° |
| N10 | C09 | C08 | H11 | 17.1° | 60.0° |
| N10 | C09 | C08 | H12 | 103.6° | 60.0° |
| N10 | C09 | H13 | H14 | 113.7° | 120.0° |
| C09 | C08 | S25 | O26 | 58.4° | 73.3° |
| C09 | C08 | S25 | H11 | 119.6° | 120.0° |
| C09 | C08 | S25 | H12 | 119.7° | 119.9° |
| C09 | C08 | S25 | N07 | 84.8° | 175.1° |
| C09 | C08 | S25 | O27 | 167.6° | 63.5° |
| C09 | C08 | H11 | H12 | 121.0° | 120.0° |
| C08 | C09 | H13 | H14 | 113.7° | 120.1° |
| C08 | C09 | N10 | H15 | 155.1° | 0.0° |
| O26 | S25 | C08 | N07 | 143.2° | 111.6° |
| O26 | S25 | C08 | O27 | 109.2° | 136.8° |
| O26 | S25 | N07 | O27 | 90.0° | 127.8° |
| O26 | S25 | N07 | C04 | 168.3° | 179.2° |
| O26 | S25 | N07 | H10 | 46.0° | 0.8° |
| O26 | S25 | C08 | H11 | 61.3° | 46.7° |
| O26 | S25 | C08 | H12 | 178.0° | 166.7° |
| C08 | S25 | N07 | O27 | 126.3° | 116.1° |
| C08 | S25 | N07 | C04 | 24.6° | 63.1° |
| C08 | S25 | N07 | H10 | 97.7° | 116.9° |
| S25 | C08 | H11 | H12 | 121.0° | 120.0° |
| S25 | C08 | C09 | H13 | 101.4° | 60.1° |
| S25 | C08 | C09 | H14 | 14.8° | 60.0° |
| S25 | N07 | C04 | H10 | 122.4° | 180.0° |
| S25 | N07 | C04 | C03 | 9.0° | 75.0° |
| S25 | N07 | C04 | C05 | 171.5° | 105.1° |
| N07 | S25 | C08 | H11 | 155.5° | 64.9° |
| N07 | S25 | C08 | H12 | 34.9° | 55.1° |
| O27 | S25 | N07 | C04 | 101.7° | 53.0° |
| O27 | S25 | N07 | H10 | 135.9° | 127.0° |
| O27 | S25 | C08 | H11 | 47.9° | 176.5° |
| O27 | S25 | C08 | H12 | 72.7° | 56.5° |
| N07 | C04 | C03 | C05 | 179.4° | 179.9° |
| N07 | C04 | C03 | C02 | 178.1° | 180.0° |
| N07 | C04 | C05 | C06 | 179.3° | 179.8° |
| N07 | C04 | C03 | H7 | 1.8° | 0.1° |
| N07 | C04 | C05 | H8 | 0.7° | 0.0° |
| C04 | C03 | C02 | H7 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | C01 | 2.2° | 0.1° |
| C04 | C03 | C02 | H6 | 177.8° | 180.0° |
| C03 | C04 | C05 | H8 | 179.9° | 179.9° |
| C03 | C04 | N07 | H10 | 113.4° | 105.0° |
| C05 | C04 | C03 | C02 | 1.2° | 0.1° |
| C04 | C05 | C06 | H8 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 0.0° | 0.5° |
| C05 | C04 | C03 | H7 | 178.8° | 180.0° |
| C04 | C05 | C06 | H9 | 180.0° | 179.9° |
| C05 | C04 | N07 | H10 | 66.1° | 74.9° |
| C03 | C02 | C01 | H6 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 2.3° | 0.2° |
| C03 | C02 | C01 | S21 | 178.0° | 180.0° |
| C05 | C06 | C01 | C02 | 1.1° | 0.5° |
| C05 | C06 | C01 | H9 | 180.0° | 179.6° |
| C05 | C06 | C01 | S21 | 177.3° | 179.8° |
| C02 | C01 | C06 | S21 | 176.1° | 179.8° |
| C02 | C01 | S21 | N24 | 135.3° | 90.0° |
| C02 | C01 | S21 | O23 | 10.5° | 23.6° |
| C02 | C01 | S21 | O22 | 109.6° | 156.5° |
| C01 | C02 | C03 | H7 | 177.8° | 180.0° |
| C02 | C01 | C06 | H9 | 178.9° | 179.9° |
| C06 | C01 | S21 | N24 | 40.8° | 90.2° |
| C06 | C01 | S21 | O23 | 165.5° | 156.2° |
| C06 | C01 | S21 | O22 | 74.3° | 23.3° |
| C06 | C01 | C02 | H6 | 177.7° | 179.8° |
| C01 | C06 | C05 | H8 | 180.0° | 179.7° |
| C01 | S21 | N24 | O23 | 118.4° | 113.6° |
| C01 | S21 | N24 | O22 | 117.8° | 113.5° |
| C01 | S21 | O23 | O22 | 120.5° | 122.9° |
| S21 | C01 | C02 | H6 | 2.0° | 0.0° |
| S21 | C01 | C06 | H9 | 2.7° | 0.1° |
| C01 | S21 | N24 | H19 | 180.0° | 150.0° |
| C01 | S21 | N24 | H20 | 60.0° | 30.0° |
| N24 | S21 | O23 | O22 | 122.1° | 122.9° |
| S21 | N24 | H19 | H20 | 120.0° | 180.0° |
| O23 | S21 | N24 | H19 | 61.6° | 96.4° |
| O23 | S21 | N24 | H20 | 58.4° | 83.6° |
| O22 | S21 | N24 | H19 | 62.2° | 36.4° |
| O22 | S21 | N24 | H20 | 177.8° | 143.5° |
| H2 | C15 | C16 | H16 | 4.9° | 0.0° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H6 | C02 | C03 | H7 | 2.2° | 0.1° |
| H8 | C05 | C06 | H9 | 0.0° | 0.1° |
| H11 | C08 | C09 | H13 | 139.0° | 60.0° |
| H11 | C08 | C09 | H14 | 104.9° | 180.0° |
| H12 | C08 | C09 | H13 | 18.3° | 180.0° |
| H12 | C08 | C09 | H14 | 134.5° | 60.0° |
| H13 | C09 | N10 | H15 | 33.2° | 119.9° |
| H14 | C09 | N10 | H15 | 82.9° | 120.1° |
| H17 | C18 | C19 | H18 | 3.8° | 0.2° |
