V4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.37Å | 1.41Å | Aromatic |
| C01 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | C04 | sing | 1.51Å | 1.54Å | |
| C02 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | C06 | sing | 1.52Å | 1.49Å | |
| C03 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C08 | sing | 1.53Å | 1.56Å | |
| C04 | C09 | sing | 1.53Å | 1.51Å | |
| C04 | C10 | sing | 1.53Å | 1.58Å | |
| C05 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C12 | sing | 1.53Å | 1.54Å | |
| C07 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C13 | sing | 1.48Å | 1.49Å | |
| C08 | C14 | sing | 1.52Å | 1.52Å | |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | sing | 1.52Å | 1.52Å | |
| C13 | O16 | doub | 1.21Å | 1.24Å | |
| C13 | O17 | sing | 1.35Å | 1.27Å | |
| C05 | H19 | sing | 1.08Å | 1.08Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C09 | H26 | sing | 1.09Å | 1.10Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å | |
| C09 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 115.8° | 120.5° |
| C02 | C01 | C04 | 123.9° | 120.1° |
| C01 | C02 | C05 | 121.9° | 120.6° |
| C01 | C02 | C06 | 122.5° | 120.1° |
| C03 | C01 | C04 | 120.3° | 119.4° |
| C01 | C03 | C07 | 122.9° | 119.5° |
| C01 | C03 | H03 | 118.6° | 120.3° |
| C01 | C04 | C08 | 110.5° | 108.4° |
| C01 | C04 | C09 | 110.8° | 109.6° |
| C01 | C04 | C10 | 108.9° | 109.7° |
| C05 | C02 | C06 | 115.6° | 119.4° |
| C02 | C05 | C11 | 121.0° | 119.8° |
| C02 | C05 | H19 | 119.5° | 120.0° |
| C02 | C06 | C12 | 115.4° | 108.5° |
| C02 | C06 | H21 | 108.0° | 109.7° |
| C02 | C06 | H20 | 108.0° | 109.7° |
| C03 | C07 | C11 | 120.7° | 119.8° |
| C03 | C07 | C13 | 115.5° | 120.1° |
| C07 | C03 | H03 | 118.5° | 120.2° |
| C08 | C04 | C09 | 113.9° | 109.6° |
| C08 | C04 | C10 | 103.8° | 109.7° |
| C04 | C08 | C14 | 117.0° | 110.9° |
| C04 | C08 | H23 | 107.5° | 109.2° |
| C04 | C08 | H22 | 107.5° | 109.2° |
| C09 | C04 | C10 | 108.5° | 109.8° |
| C04 | C09 | H26 | 109.5° | 109.5° |
| C04 | C09 | H24 | 109.5° | 109.5° |
| C04 | C09 | H25 | 109.4° | 109.5° |
| C04 | C10 | H28 | 109.5° | 109.5° |
| C04 | C10 | H29 | 109.5° | 109.5° |
| C04 | C10 | H27 | 109.5° | 109.5° |
| C05 | C11 | C07 | 117.6° | 119.9° |
| C05 | C11 | C15 | 119.4° | 120.0° |
| C11 | C05 | H19 | 119.5° | 120.1° |
| C06 | C12 | C14 | 111.6° | 110.6° |
| C12 | C06 | H21 | 107.9° | 109.6° |
| C12 | C06 | H20 | 108.0° | 109.6° |
| C06 | C12 | H31 | 108.9° | 109.2° |
| C06 | C12 | H30 | 108.9° | 109.1° |
| C11 | C07 | C13 | 123.7° | 120.1° |
| C07 | C11 | C15 | 123.0° | 120.1° |
| C07 | C13 | O16 | 120.5° | 120.0° |
| C07 | C13 | O17 | 119.5° | 120.0° |
| C08 | C14 | C12 | 115.8° | 114.3° |
| C14 | C08 | H23 | 107.6° | 109.2° |
| C14 | C08 | H22 | 107.6° | 109.2° |
| C08 | C14 | H33 | 107.8° | 108.5° |
| C08 | C14 | H32 | 107.9° | 108.5° |
| C11 | C15 | H36 | 109.5° | 109.5° |
| C11 | C15 | H34 | 109.5° | 109.5° |
| C11 | C15 | H35 | 109.5° | 109.5° |
| C14 | C12 | H31 | 108.9° | 109.6° |
| C14 | C12 | H30 | 108.9° | 109.1° |
| C12 | C14 | H33 | 107.9° | 108.9° |
| C12 | C14 | H32 | 107.9° | 108.3° |
| O16 | C13 | O17 | 119.9° | 120.0° |
| C13 | O17 | H1 | 109.5° | 117.0° |
| H21 | C06 | H20 | 109.5° | 109.8° |
| H28 | C10 | H29 | 109.5° | 109.5° |
| H28 | C10 | H27 | 109.5° | 109.5° |
| H29 | C10 | H27 | 109.5° | 109.5° |
| H36 | C15 | H34 | 109.4° | 109.5° |
| H36 | C15 | H35 | 109.5° | 109.5° |
| H34 | C15 | H35 | 109.5° | 109.5° |
| H23 | C08 | H22 | 109.5° | 109.2° |
| H26 | C09 | H24 | 109.5° | 109.5° |
| H26 | C09 | H25 | 109.5° | 109.4° |
| H24 | C09 | H25 | 109.5° | 109.5° |
| H31 | C12 | H30 | 109.5° | 109.2° |
| H33 | C14 | H32 | 109.5° | 108.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 179.7° | 179.7° |
| C01 | C02 | C05 | C06 | 177.8° | 180.0° |
| C02 | C01 | C03 | C07 | 4.8° | 0.0° |
| C02 | C01 | C04 | C08 | 58.1° | 70.8° |
| C02 | C01 | C04 | C09 | 69.2° | 169.6° |
| C02 | C01 | C04 | C10 | 171.5° | 49.0° |
| C01 | C02 | C05 | C11 | 0.8° | 0.0° |
| C01 | C02 | C06 | C12 | 64.1° | 70.7° |
| C01 | C02 | C05 | H19 | 179.2° | 180.0° |
| C01 | C02 | C06 | H21 | 56.7° | 169.7° |
| C01 | C02 | C06 | H20 | 175.0° | 49.0° |
| C02 | C01 | C03 | H03 | 175.2° | 179.9° |
| C03 | C01 | C02 | C05 | 3.0° | 0.0° |
| C03 | C01 | C02 | C06 | 179.4° | 179.9° |
| C01 | C03 | C07 | H03 | 180.0° | 180.0° |
| C03 | C01 | C04 | C08 | 122.2° | 109.5° |
| C03 | C01 | C04 | C09 | 110.5° | 10.1° |
| C03 | C01 | C04 | C10 | 8.8° | 130.7° |
| C01 | C03 | C07 | C11 | 4.4° | 0.0° |
| C01 | C03 | C07 | C13 | 176.3° | 180.0° |
| C04 | C01 | C02 | C05 | 177.3° | 179.7° |
| C04 | C01 | C02 | C06 | 0.3° | 0.2° |
| C04 | C01 | C03 | C07 | 175.5° | 179.7° |
| C01 | C04 | C08 | C09 | 125.6° | 119.7° |
| C01 | C04 | C08 | C10 | 116.7° | 119.7° |
| C01 | C04 | C09 | C10 | 119.5° | 120.5° |
| C01 | C04 | C08 | C14 | 76.2° | 85.7° |
| C01 | C04 | C10 | H28 | 180.0° | 30.9° |
| C01 | C04 | C10 | H29 | 60.0° | 150.9° |
| C01 | C04 | C10 | H27 | 60.0° | 89.2° |
| C04 | C01 | C03 | H03 | 4.5° | 0.4° |
| C01 | C04 | C08 | H23 | 44.9° | 154.0° |
| C01 | C04 | C08 | H22 | 162.7° | 34.7° |
| C01 | C04 | C09 | H26 | 180.0° | 59.9° |
| C01 | C04 | C09 | H24 | 60.0° | 180.0° |
| C01 | C04 | C09 | H25 | 60.0° | 60.0° |
| C02 | C05 | C11 | H19 | 180.0° | 179.9° |
| C05 | C02 | C06 | C12 | 113.6° | 109.4° |
| C02 | C05 | C11 | C07 | 0.2° | 0.0° |
| C02 | C05 | C11 | C15 | 178.0° | 180.0° |
| C05 | C02 | C06 | H21 | 125.5° | 10.3° |
| C05 | C02 | C06 | H20 | 7.2° | 131.0° |
| C06 | C02 | C05 | C11 | 178.5° | 179.9° |
| C02 | C06 | C12 | H21 | 120.9° | 119.7° |
| C02 | C06 | C12 | H20 | 120.9° | 119.7° |
| C02 | C06 | C12 | C14 | 79.1° | 85.9° |
| C06 | C02 | C05 | H19 | 1.5° | 0.0° |
| C02 | C06 | H21 | H20 | 117.3° | 120.6° |
| C02 | C06 | C12 | H31 | 160.6° | 34.7° |
| C02 | C06 | C12 | H30 | 41.2° | 154.0° |
| C03 | C07 | C11 | C05 | 1.9° | 0.0° |
| C03 | C07 | C11 | C13 | 179.3° | 180.0° |
| C03 | C07 | C11 | C15 | 179.7° | 180.0° |
| C03 | C07 | C13 | O16 | 137.0° | 174.0° |
| C03 | C07 | C13 | O17 | 38.4° | 6.1° |
| C08 | C04 | C09 | C10 | 115.0° | 120.5° |
| C04 | C08 | C14 | H23 | 121.1° | 120.3° |
| C04 | C08 | C14 | H22 | 121.1° | 120.4° |
| C04 | C08 | C14 | C12 | 68.6° | 68.5° |
| C08 | C04 | C10 | H28 | 62.2° | 149.8° |
| C08 | C04 | C10 | H29 | 57.8° | 90.2° |
| C08 | C04 | C10 | H27 | 177.8° | 29.8° |
| C04 | C08 | H23 | H22 | 116.5° | 119.3° |
| C08 | C04 | C09 | H26 | 54.5° | 59.0° |
| C08 | C04 | C09 | H24 | 174.6° | 61.0° |
| C08 | C04 | C09 | H25 | 65.4° | 178.9° |
| C04 | C08 | C14 | H33 | 170.5° | 53.2° |
| C04 | C08 | C14 | H32 | 52.4° | 170.6° |
| C09 | C04 | C08 | C14 | 49.4° | 154.6° |
| C09 | C04 | C10 | H28 | 59.3° | 89.7° |
| C09 | C04 | C10 | H29 | 179.3° | 30.3° |
| C09 | C04 | C10 | H27 | 60.7° | 150.3° |
| C09 | C04 | C08 | H23 | 170.5° | 34.4° |
| C09 | C04 | C08 | H22 | 71.7° | 85.0° |
| C04 | C09 | H26 | H24 | 120.0° | 120.1° |
| C04 | C09 | H26 | H25 | 120.0° | 120.0° |
| C04 | C09 | H24 | H25 | 120.0° | 120.1° |
| C10 | C04 | C08 | C14 | 167.1° | 34.0° |
| C04 | C10 | H28 | H29 | 120.0° | 120.0° |
| C04 | C10 | H28 | H27 | 120.0° | 120.0° |
| C04 | C10 | H29 | H27 | 120.0° | 120.0° |
| C10 | C04 | C08 | H23 | 71.8° | 86.3° |
| C10 | C04 | C08 | H22 | 46.0° | 154.4° |
| C10 | C04 | C09 | H26 | 60.5° | 179.5° |
| C10 | C04 | C09 | H24 | 59.5° | 59.5° |
| C10 | C04 | C09 | H25 | 179.5° | 60.6° |
| C05 | C11 | C07 | C15 | 177.8° | 180.0° |
| C05 | C11 | C07 | C13 | 178.8° | 180.0° |
| C05 | C11 | C15 | H36 | 91.1° | 96.8° |
| C05 | C11 | C15 | H34 | 148.9° | 143.2° |
| C05 | C11 | C15 | H35 | 28.9° | 23.2° |
| C06 | C12 | C14 | C08 | 65.4° | 68.6° |
| C06 | C12 | C14 | H31 | 120.3° | 120.4° |
| C06 | C12 | C14 | H30 | 120.3° | 120.1° |
| C12 | C06 | H21 | H20 | 117.3° | 120.5° |
| C06 | C12 | H31 | H30 | 119.0° | 119.2° |
| C06 | C12 | C14 | H33 | 173.7° | 52.9° |
| C06 | C12 | C14 | H32 | 55.6° | 170.4° |
| C11 | C07 | C13 | O16 | 43.7° | 6.0° |
| C11 | C07 | C13 | O17 | 140.9° | 173.9° |
| C07 | C11 | C05 | H19 | 179.8° | 180.0° |
| C07 | C11 | C15 | H36 | 91.2° | 83.2° |
| C07 | C11 | C15 | H34 | 28.8° | 36.8° |
| C07 | C11 | C15 | H35 | 148.8° | 156.8° |
| C11 | C07 | C03 | H03 | 175.6° | 179.9° |
| C13 | C07 | C11 | C15 | 1.1° | 0.0° |
| C07 | C13 | O16 | O17 | 175.4° | 179.9° |
| C13 | C07 | C03 | H03 | 3.7° | 0.0° |
| C07 | C13 | O17 | H1 | 175.4° | 180.0° |
| C08 | C14 | C12 | H33 | 120.9° | 121.5° |
| C08 | C14 | C12 | H32 | 120.9° | 121.0° |
| C14 | C08 | H23 | H22 | 116.6° | 119.3° |
| C08 | C14 | C12 | H31 | 174.3° | 51.8° |
| C08 | C14 | C12 | H30 | 54.9° | 171.3° |
| C08 | C14 | H33 | H32 | 117.1° | 117.6° |
| C15 | C11 | C05 | H19 | 2.0° | 0.0° |
| C11 | C15 | H36 | H34 | 120.0° | 120.0° |
| C11 | C15 | H36 | H35 | 120.0° | 120.0° |
| C11 | C15 | H34 | H35 | 120.0° | 120.0° |
| C14 | C12 | C06 | H21 | 41.8° | 154.4° |
| C14 | C12 | C06 | H20 | 160.1° | 33.8° |
| C12 | C14 | C08 | H23 | 52.5° | 171.2° |
| C12 | C14 | C08 | H22 | 170.4° | 51.9° |
| C14 | C12 | H31 | H30 | 119.1° | 119.5° |
| C12 | C14 | H33 | H32 | 117.1° | 117.5° |
| O16 | C13 | O17 | H1 | 0.0° | 0.1° |
| H21 | C06 | C12 | H31 | 78.5° | 84.9° |
| H21 | C06 | C12 | H30 | 162.1° | 34.3° |
| H20 | C06 | C12 | H31 | 39.7° | 154.5° |
| H20 | C06 | C12 | H30 | 79.6° | 86.3° |
| H28 | C10 | H29 | H27 | 120.0° | 120.0° |
| H36 | C15 | H34 | H35 | 120.0° | 120.0° |
| H23 | C08 | C14 | H33 | 68.4° | 67.1° |
| H23 | C08 | C14 | H32 | 173.5° | 50.3° |
| H22 | C08 | C14 | H33 | 49.4° | 173.6° |
| H22 | C08 | C14 | H32 | 68.7° | 69.0° |
| H26 | C09 | H24 | H25 | 120.0° | 119.9° |
| H31 | C12 | C14 | H33 | 53.4° | 173.3° |
| H31 | C12 | C14 | H32 | 64.7° | 69.2° |
| H30 | C12 | C14 | H33 | 66.0° | 67.2° |
| H30 | C12 | C14 | H32 | 175.9° | 50.3° |
