VBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.38Å | 1.54Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.54Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.54Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.56Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.55Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.55Å | Aromatic |
| C17 | C14 | sing | 1.48Å | 1.53Å | |
| C17 | O19 | doub | 1.21Å | 1.43Å | |
| C20 | N09 | sing | 1.35Å | 1.52Å | |
| C22 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | N01 | sing | 1.47Å | 1.46Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C03 | N04 | sing | 1.47Å | 1.44Å | |
| N04 | C20 | sing | 1.35Å | 1.51Å | |
| N04 | C05 | sing | 1.37Å | 1.49Å | |
| C05 | C06 | doub | 1.35Å | 1.50Å | |
| C06 | C07 | sing | 1.42Å | 1.53Å | |
| C07 | O08 | doub | 1.22Å | 1.40Å | |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| N09 | C07 | sing | 1.35Å | 1.48Å | |
| O18 | C17 | sing | 1.35Å | 1.19Å | |
| O21 | C20 | doub | 1.22Å | 1.39Å | |
| O23 | C22 | sing | 1.34Å | 1.18Å | |
| O24 | C22 | doub | 1.21Å | 1.43Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N01 | HN01 | sing | 1.01Å | 1.00Å | |
| N01 | HN0A | sing | 1.01Å | 1.00Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C10 | C11 | C16 | 120.0° | 119.8° |
| C11 | C10 | N09 | 111.5° | 109.4° |
| C11 | C10 | H10 | 108.8° | 109.5° |
| C11 | C10 | H10A | 108.4° | 109.5° |
| C11 | C12 | C13 | 120.3° | 120.2° |
| C12 | C11 | C16 | 120.9° | 120.3° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.1° |
| C13 | C14 | C15 | 120.0° | 119.7° |
| C13 | C14 | C17 | 119.2° | 120.2° |
| C14 | C13 | H13 | 120.1° | 120.1° |
| C14 | C15 | C16 | 120.3° | 119.9° |
| C15 | C14 | C17 | 120.8° | 120.2° |
| C14 | C15 | H15 | 119.8° | 120.1° |
| C15 | C16 | C11 | 118.6° | 120.1° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.7° | 120.0° |
| C11 | C16 | H16 | 120.7° | 119.9° |
| C14 | C17 | O19 | 125.8° | 120.0° |
| C14 | C17 | O18 | 113.6° | 120.0° |
| O19 | C17 | O18 | 101.6° | 120.0° |
| N09 | C20 | N04 | 120.5° | 120.9° |
| C20 | N09 | C10 | 124.0° | 119.9° |
| C20 | N09 | C07 | 119.5° | 120.3° |
| N09 | C20 | O21 | 119.1° | 119.6° |
| C22 | C02 | N01 | 109.5° | 109.5° |
| C22 | C02 | C03 | 109.6° | 109.5° |
| C02 | C22 | O23 | 117.8° | 120.0° |
| C02 | C22 | O24 | 102.3° | 120.0° |
| C22 | C02 | H02 | 109.3° | 109.4° |
| N01 | C02 | C03 | 109.1° | 109.5° |
| C02 | N01 | HN01 | 109.5° | 111.0° |
| C02 | N01 | HN0A | 109.5° | 111.0° |
| N01 | C02 | H02 | 109.8° | 109.5° |
| C02 | C03 | N04 | 118.8° | 109.4° |
| C03 | C02 | H02 | 109.7° | 109.5° |
| C02 | C03 | H03 | 106.5° | 109.5° |
| C02 | C03 | H03A | 104.3° | 109.5° |
| C03 | N04 | C20 | 121.6° | 119.7° |
| C03 | N04 | C05 | 118.6° | 119.7° |
| N04 | C03 | H03 | 106.5° | 109.4° |
| N04 | C03 | H03A | 104.3° | 109.5° |
| C20 | N04 | C05 | 119.8° | 120.6° |
| N04 | C20 | O21 | 120.4° | 119.5° |
| N04 | C05 | C06 | 119.9° | 119.7° |
| N04 | C05 | H05 | 120.0° | 120.1° |
| C05 | C06 | C07 | 120.3° | 119.1° |
| C06 | C05 | H05 | 120.1° | 120.2° |
| C05 | C06 | H06 | 119.8° | 120.4° |
| C06 | C07 | O08 | 121.0° | 120.3° |
| C06 | C07 | N09 | 120.0° | 119.4° |
| C07 | C06 | H06 | 119.9° | 120.5° |
| O08 | C07 | N09 | 119.0° | 120.3° |
| C10 | N09 | C07 | 116.5° | 119.9° |
| N09 | C10 | H10 | 108.8° | 109.5° |
| N09 | C10 | H10A | 108.4° | 109.4° |
| C17 | O18 | HO18 | 109.5° | 117.0° |
| O23 | C22 | O24 | 126.1° | 120.0° |
| C22 | O23 | HO23 | 109.5° | 117.0° |
| H10 | C10 | H10A | 111.1° | 109.5° |
| HN01 | N01 | HN0A | 109.5° | 111.0° |
| H03 | C03 | H03A | 117.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | C16 | 179.3° | 179.7° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C16 | C15 | 179.3° | 179.8° |
| C11 | C10 | N09 | C20 | 63.9° | 90.0° |
| C11 | C10 | N09 | H10 | 120.0° | 120.0° |
| C11 | C10 | N09 | H10A | 119.1° | 120.0° |
| C11 | C10 | N09 | C07 | 115.9° | 90.0° |
| C11 | C10 | H10 | H10A | 119.2° | 120.0° |
| C10 | C11 | C12 | H12 | 0.6° | 0.0° |
| C10 | C11 | C16 | H16 | 0.7° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.6° |
| C12 | C11 | C10 | N09 | 75.1° | 90.0° |
| C12 | C11 | C10 | H10 | 164.9° | 150.0° |
| C12 | C11 | C10 | H10A | 44.0° | 30.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | H16 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.3° |
| C12 | C13 | C14 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C13 | C14 | C17 | O19 | 133.5° | 0.0° |
| C13 | C14 | C17 | O18 | 100.8° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C11 | 0.1° | 0.5° |
| C15 | C14 | C17 | O19 | 46.3° | 180.0° |
| C15 | C14 | C17 | O18 | 79.5° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C16 | C11 | H16 | 180.0° | 179.4° |
| C16 | C15 | C14 | C17 | 179.7° | 179.8° |
| C16 | C11 | C10 | N09 | 104.2° | 90.3° |
| C16 | C11 | C10 | H10 | 15.8° | 29.7° |
| C16 | C11 | C10 | H10A | 136.6° | 149.7° |
| C16 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C14 | C17 | O19 | O18 | 130.6° | 180.0° |
| C17 | C14 | C13 | H13 | 0.2° | 0.0° |
| C17 | C14 | C15 | H15 | 0.2° | 0.0° |
| C14 | C17 | O18 | HO18 | 137.8° | 180.0° |
| O19 | C17 | O18 | HO18 | 0.0° | 0.0° |
| N09 | C20 | N04 | C03 | 179.5° | 180.0° |
| N09 | C20 | N04 | O21 | 179.8° | 179.6° |
| N09 | C20 | N04 | C05 | 0.5° | 0.1° |
| C20 | N09 | C07 | C06 | 0.1° | 0.1° |
| C20 | N09 | C07 | O08 | 179.7° | 179.9° |
| C20 | N09 | C10 | C07 | 179.9° | 180.0° |
| C20 | N09 | C10 | H10 | 56.0° | 30.0° |
| C20 | N09 | C10 | H10A | 176.9° | 150.0° |
| C22 | C02 | N01 | C03 | 119.9° | 120.0° |
| C22 | C02 | N01 | H02 | 119.9° | 120.0° |
| C22 | C02 | C03 | H02 | 119.9° | 119.9° |
| C22 | C02 | C03 | N04 | 176.4° | 175.0° |
| C02 | C22 | O23 | O24 | 133.0° | 180.0° |
| C22 | C02 | N01 | HN01 | 9.2° | 60.0° |
| C22 | C02 | N01 | HN0A | 129.2° | 63.9° |
| C22 | C02 | C03 | H03 | 63.6° | 65.0° |
| C22 | C02 | C03 | H03A | 60.8° | 55.0° |
| C02 | C22 | O23 | HO23 | 133.0° | 180.0° |
| N01 | C02 | C03 | H02 | 120.2° | 120.0° |
| N01 | C02 | C03 | N04 | 56.5° | 55.0° |
| N01 | C02 | C22 | O23 | 55.7° | 160.0° |
| N01 | C02 | C22 | O24 | 161.5° | 20.0° |
| C02 | N01 | HN01 | HN0A | 120.0° | 123.9° |
| N01 | C02 | C03 | H03 | 176.5° | 174.9° |
| N01 | C02 | C03 | H03A | 59.0° | 65.0° |
| C02 | C03 | N04 | H03 | 120.0° | 120.0° |
| C02 | C03 | N04 | H03A | 115.5° | 120.0° |
| C02 | C03 | N04 | C20 | 126.9° | 90.1° |
| C02 | C03 | N04 | C05 | 53.2° | 90.0° |
| C03 | C02 | C22 | O23 | 63.9° | 80.0° |
| C03 | C02 | C22 | O24 | 78.9° | 100.0° |
| C03 | C02 | N01 | HN01 | 129.1° | 60.0° |
| C03 | C02 | N01 | HN0A | 110.9° | 176.1° |
| C02 | C03 | H03 | H03A | 116.1° | 120.1° |
| C03 | N04 | C20 | C05 | 179.9° | 179.9° |
| C03 | N04 | C05 | C06 | 179.8° | 180.0° |
| C03 | N04 | C20 | O21 | 0.2° | 0.4° |
| N04 | C03 | C02 | H02 | 63.7° | 65.0° |
| N04 | C03 | H03 | H03A | 116.2° | 120.0° |
| C03 | N04 | C05 | H05 | 0.2° | 0.0° |
| C20 | N04 | C05 | C06 | 0.3° | 0.1° |
| N04 | C20 | N09 | C10 | 179.5° | 179.9° |
| N04 | C20 | N09 | C07 | 0.3° | 0.1° |
| C20 | N04 | C03 | H03 | 113.1° | 29.9° |
| C20 | N04 | C03 | H03A | 11.4° | 149.9° |
| C20 | N04 | C05 | H05 | 179.7° | 179.9° |
| N04 | C05 | C06 | H05 | 180.0° | 180.0° |
| N04 | C05 | C06 | C07 | 0.1° | 0.1° |
| C05 | N04 | C20 | O21 | 179.7° | 179.7° |
| C05 | N04 | C03 | H03 | 66.8° | 150.0° |
| C05 | N04 | C03 | H03A | 168.7° | 30.0° |
| N04 | C05 | C06 | H06 | 179.9° | 180.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C05 | C06 | C07 | O08 | 179.5° | 179.9° |
| C05 | C06 | C07 | N09 | 0.3° | 0.1° |
| C06 | C07 | O08 | N09 | 179.8° | 179.8° |
| C06 | C07 | N09 | C10 | 180.0° | 179.9° |
| C07 | C06 | C05 | H05 | 179.9° | 179.9° |
| O08 | C07 | N09 | C10 | 0.1° | 0.1° |
| O08 | C07 | C06 | H06 | 0.5° | 0.2° |
| C10 | N09 | C20 | O21 | 0.2° | 0.3° |
| N09 | C10 | H10 | H10A | 119.2° | 120.0° |
| C07 | N09 | C20 | O21 | 179.9° | 179.7° |
| C07 | N09 | C10 | H10 | 124.1° | 150.0° |
| C07 | N09 | C10 | H10A | 3.2° | 30.0° |
| N09 | C07 | C06 | H06 | 179.7° | 180.0° |
| O23 | C22 | C02 | H02 | 175.9° | 40.0° |
| O24 | C22 | C02 | H02 | 41.3° | 140.0° |
| O24 | C22 | O23 | HO23 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.3° |
| HN01 | N01 | C02 | H02 | 110.7° | 180.0° |
| HN0A | N01 | C02 | H02 | 9.3° | 56.1° |
| H02 | C02 | C03 | H03 | 56.3° | 54.9° |
| H02 | C02 | C03 | H03A | 179.3° | 175.0° |
| H05 | C05 | C06 | H06 | 0.2° | 0.1° |
