VPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O3 | sing | 1.43Å | 1.39Å | |
| C8 | O3 | sing | 1.36Å | 1.39Å | |
| C8 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.18Å | |
| C6 | C1 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.46Å | |
| C13 | O4 | sing | 1.36Å | 1.40Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| O4 | C14 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C14 | C18 | sing | 1.42Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.43Å | 1.40Å | |
| O2 | C4 | sing | 1.43Å | 1.38Å | |
| C18 | N2 | sing | 1.38Å | 1.31Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N2 | sing | 1.38Å | 1.34Å | Aromatic |
| N2 | C22 | sing | 1.36Å | 1.28Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.43Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.43Å | 1.53Å | |
| C21 | N3 | trip | 1.14Å | 1.14Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C10 | C9 | C8 | 119.0° | 120.0° |
| C10 | C9 | H17 | 120.5° | 120.0° |
| C9 | C10 | H19 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.2° |
| C10 | C11 | H18 | 119.9° | 119.9° |
| C11 | C10 | H19 | 119.7° | 119.9° |
| C9 | C8 | O3 | 121.9° | 120.1° |
| C9 | C8 | C13 | 121.1° | 119.9° |
| C8 | C9 | H17 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | H16 | 120.3° | 120.0° |
| C12 | C11 | H18 | 119.9° | 119.9° |
| C6 | C7 | O3 | 112.9° | 109.5° |
| C7 | C6 | C1 | 112.5° | 109.5° |
| C7 | C6 | H9 | 108.7° | 109.5° |
| C7 | C6 | H10 | 108.7° | 109.5° |
| C6 | C7 | H11 | 108.6° | 109.5° |
| C6 | C7 | H12 | 108.6° | 109.5° |
| C7 | O3 | C8 | 113.5° | 117.0° |
| O3 | C7 | H11 | 108.6° | 109.4° |
| O3 | C7 | H12 | 108.6° | 109.5° |
| O3 | C8 | C13 | 117.0° | 120.0° |
| C8 | C13 | C12 | 119.9° | 119.8° |
| C8 | C13 | O4 | 117.7° | 120.1° |
| O1 | C1 | C6 | 118.7° | 120.0° |
| O1 | C1 | N1 | 119.9° | 120.0° |
| C6 | C1 | N1 | 121.4° | 120.0° |
| C1 | C6 | H9 | 108.7° | 109.5° |
| C1 | C6 | H10 | 108.7° | 109.5° |
| C12 | C13 | O4 | 122.3° | 120.1° |
| C13 | C12 | H16 | 120.3° | 120.0° |
| C1 | N1 | C2 | 118.7° | 121.0° |
| C1 | N1 | C5 | 119.9° | 121.0° |
| C13 | O4 | C14 | 115.7° | 118.0° |
| C2 | N1 | C5 | 121.4° | 118.0° |
| N1 | C2 | C3 | 110.3° | 108.4° |
| N1 | C2 | H1 | 109.3° | 109.6° |
| N1 | C2 | H2 | 109.3° | 109.7° |
| N1 | C5 | C4 | 115.0° | 108.4° |
| N1 | C5 | H7 | 108.1° | 109.6° |
| N1 | C5 | H8 | 108.1° | 109.7° |
| O4 | C14 | C15 | 118.9° | 120.4° |
| O4 | C14 | C18 | 121.9° | 120.4° |
| C2 | C3 | O2 | 108.9° | 109.3° |
| C3 | C2 | H1 | 109.3° | 109.7° |
| C3 | C2 | H2 | 109.3° | 109.7° |
| C2 | C3 | H3 | 109.6° | 109.5° |
| C2 | C3 | H4 | 109.6° | 109.5° |
| C14 | C15 | C16 | 119.4° | 119.7° |
| C15 | C14 | C18 | 119.1° | 119.2° |
| C14 | C15 | H15 | 120.3° | 120.1° |
| C15 | C16 | C17 | 120.3° | 120.6° |
| C15 | C16 | H14 | 119.9° | 119.7° |
| C16 | C15 | H15 | 120.3° | 120.2° |
| C5 | C4 | O2 | 110.7° | 109.3° |
| C5 | C4 | H5 | 109.1° | 109.5° |
| C5 | C4 | H6 | 109.2° | 109.5° |
| C4 | C5 | H7 | 108.1° | 109.7° |
| C4 | C5 | H8 | 108.1° | 109.7° |
| C14 | C18 | N2 | 120.3° | 119.7° |
| C14 | C18 | C19 | 136.1° | 132.0° |
| C16 | C17 | N2 | 119.7° | 120.8° |
| C16 | C17 | H13 | 120.1° | 119.6° |
| C17 | C16 | H14 | 119.8° | 119.7° |
| C3 | O2 | C4 | 109.1° | 114.1° |
| O2 | C3 | H3 | 109.6° | 109.5° |
| O2 | C3 | H4 | 109.6° | 109.5° |
| O2 | C4 | H5 | 109.2° | 109.5° |
| O2 | C4 | H6 | 109.2° | 109.6° |
| N2 | C18 | C19 | 103.7° | 108.3° |
| C18 | N2 | C17 | 121.1° | 119.9° |
| C18 | N2 | C22 | 117.8° | 108.8° |
| C18 | C19 | C20 | 107.2° | 107.0° |
| C18 | C19 | H20 | 126.4° | 126.5° |
| C17 | N2 | C22 | 121.1° | 131.3° |
| N2 | C17 | H13 | 120.2° | 119.6° |
| N2 | C22 | C20 | 105.8° | 108.7° |
| N2 | C22 | H21 | 127.1° | 125.7° |
| C19 | C20 | C22 | 105.5° | 107.3° |
| C19 | C20 | C21 | 128.2° | 126.4° |
| C20 | C19 | H20 | 126.4° | 126.5° |
| C22 | C20 | C21 | 126.3° | 126.4° |
| C20 | C22 | H21 | 127.1° | 125.6° |
| C20 | C21 | N3 | 179.4° | 180.0° |
| H1 | C2 | H2 | 109.5° | 109.7° |
| H3 | C3 | H4 | 109.5° | 109.6° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.7° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H19 | 180.0° | 180.0° |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C10 | C9 | C8 | O3 | 179.1° | 179.9° |
| C10 | C9 | C8 | C13 | 0.7° | 0.2° |
| C9 | C10 | C11 | H18 | 179.5° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | H18 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | H16 | 179.9° | 179.8° |
| C11 | C10 | C9 | H17 | 179.8° | 180.0° |
| C9 | C8 | O3 | C7 | 14.0° | 0.4° |
| C9 | C8 | O3 | C13 | 178.5° | 179.7° |
| C9 | C8 | C13 | C12 | 1.3° | 0.2° |
| C9 | C8 | C13 | O4 | 179.3° | 179.7° |
| C8 | C9 | C10 | H19 | 179.8° | 180.0° |
| C11 | C12 | C13 | C8 | 1.0° | 0.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | O4 | 178.9° | 180.0° |
| C12 | C11 | C10 | H19 | 179.6° | 179.8° |
| C6 | C7 | O3 | H11 | 120.5° | 120.0° |
| C6 | C7 | O3 | H12 | 120.5° | 120.0° |
| C6 | C7 | O3 | C8 | 175.3° | 180.0° |
| C7 | C6 | C1 | O1 | 90.3° | 0.3° |
| C7 | C6 | C1 | H9 | 120.5° | 120.0° |
| C7 | C6 | C1 | H10 | 120.4° | 120.0° |
| C7 | C6 | C1 | N1 | 90.9° | 180.0° |
| C7 | C6 | H9 | H10 | 118.6° | 120.0° |
| C6 | C7 | H11 | H12 | 118.5° | 120.0° |
| C7 | O3 | C8 | C13 | 167.6° | 180.0° |
| O3 | C7 | C6 | C1 | 78.8° | 180.0° |
| O3 | C7 | C6 | H9 | 41.6° | 60.0° |
| O3 | C7 | C6 | H10 | 160.8° | 60.0° |
| O3 | C7 | H11 | H12 | 118.4° | 120.0° |
| O3 | C8 | C13 | C12 | 179.8° | 179.9° |
| O3 | C8 | C13 | O4 | 2.2° | 0.0° |
| C8 | O3 | C7 | H11 | 54.8° | 60.1° |
| C8 | O3 | C7 | H12 | 64.1° | 59.9° |
| O3 | C8 | C9 | H17 | 0.9° | 0.1° |
| C8 | C13 | C12 | O4 | 177.9° | 180.0° |
| C8 | C13 | O4 | C14 | 110.3° | 174.3° |
| C8 | C13 | C12 | H16 | 179.0° | 180.0° |
| C13 | C8 | C9 | H17 | 179.3° | 179.8° |
| O1 | C1 | C6 | N1 | 178.8° | 179.7° |
| O1 | C1 | N1 | C2 | 1.6° | 0.3° |
| O1 | C1 | N1 | C5 | 179.9° | 179.7° |
| O1 | C1 | C6 | H9 | 149.3° | 120.2° |
| O1 | C1 | C6 | H10 | 30.2° | 119.7° |
| C6 | C1 | N1 | C2 | 179.6° | 180.0° |
| C6 | C1 | N1 | C5 | 1.0° | 0.0° |
| C1 | C6 | H9 | H10 | 118.6° | 120.0° |
| C1 | C6 | C7 | H11 | 41.7° | 60.0° |
| C1 | C6 | C7 | H12 | 160.7° | 60.0° |
| C12 | C13 | O4 | C14 | 71.7° | 5.7° |
| C13 | C12 | C11 | H18 | 179.9° | 179.9° |
| C1 | N1 | C2 | C5 | 178.6° | 180.0° |
| C1 | N1 | C2 | C3 | 170.3° | 129.4° |
| C1 | N1 | C5 | C4 | 155.7° | 129.5° |
| C1 | N1 | C2 | H1 | 69.6° | 110.8° |
| C1 | N1 | C2 | H2 | 50.1° | 9.7° |
| C1 | N1 | C5 | H7 | 34.9° | 9.8° |
| C1 | N1 | C5 | H8 | 83.5° | 110.8° |
| N1 | C1 | C6 | H9 | 29.6° | 60.0° |
| N1 | C1 | C6 | H10 | 148.6° | 60.0° |
| C13 | O4 | C14 | C15 | 33.7° | 113.0° |
| C13 | O4 | C14 | C18 | 148.2° | 67.0° |
| O4 | C13 | C12 | H16 | 1.1° | 0.0° |
| N1 | C2 | C3 | H1 | 120.1° | 119.7° |
| N1 | C2 | C3 | H2 | 120.1° | 119.8° |
| C2 | N1 | C5 | C4 | 22.9° | 50.5° |
| N1 | C2 | C3 | O2 | 39.2° | 52.3° |
| N1 | C2 | H1 | H2 | 119.6° | 120.5° |
| N1 | C2 | C3 | H3 | 80.8° | 67.6° |
| N1 | C2 | C3 | H4 | 159.1° | 172.2° |
| C2 | N1 | C5 | H7 | 143.7° | 170.2° |
| C2 | N1 | C5 | H8 | 97.9° | 69.2° |
| C5 | N1 | C2 | C3 | 8.3° | 50.5° |
| N1 | C5 | C4 | H7 | 120.8° | 119.6° |
| N1 | C5 | C4 | H8 | 120.8° | 119.7° |
| N1 | C5 | C4 | O2 | 10.9° | 52.3° |
| C5 | N1 | C2 | H1 | 111.8° | 69.2° |
| C5 | N1 | C2 | H2 | 128.4° | 170.3° |
| N1 | C5 | C4 | H5 | 131.1° | 172.3° |
| N1 | C5 | C4 | H6 | 109.3° | 67.7° |
| N1 | C5 | H7 | H8 | 117.5° | 120.5° |
| O4 | C14 | C15 | C18 | 178.2° | 179.9° |
| O4 | C14 | C15 | C16 | 178.4° | 179.9° |
| O4 | C14 | C18 | N2 | 178.7° | 180.0° |
| O4 | C14 | C18 | C19 | 1.1° | 0.1° |
| O4 | C14 | C15 | H15 | 1.6° | 0.0° |
| C2 | C3 | O2 | H3 | 119.9° | 120.0° |
| C2 | C3 | O2 | H4 | 119.9° | 119.9° |
| C2 | C3 | O2 | C4 | 76.9° | 62.6° |
| C3 | C2 | H1 | H2 | 119.6° | 120.5° |
| C2 | C3 | H3 | H4 | 120.2° | 120.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C18 | N2 | 0.6° | 0.1° |
| C15 | C14 | C18 | C19 | 179.2° | 180.0° |
| C14 | C15 | C16 | H14 | 179.8° | 180.0° |
| C16 | C15 | C14 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | N2 | 0.2° | 0.1° |
| C15 | C16 | C17 | H13 | 179.8° | 179.7° |
| C5 | C4 | O2 | C3 | 60.2° | 62.6° |
| C5 | C4 | O2 | H5 | 120.2° | 119.9° |
| C5 | C4 | O2 | H6 | 120.2° | 120.0° |
| C5 | C4 | H5 | H6 | 119.4° | 120.1° |
| C4 | C5 | H7 | H8 | 117.5° | 120.6° |
| C14 | C18 | N2 | C19 | 179.8° | 179.9° |
| C14 | C18 | N2 | C17 | 0.6° | 0.1° |
| C14 | C18 | N2 | C22 | 179.8° | 180.0° |
| C14 | C18 | C19 | C20 | 179.7° | 180.0° |
| C18 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C18 | C19 | H20 | 0.3° | 0.1° |
| C16 | C17 | N2 | C18 | 0.2° | 0.0° |
| C16 | C17 | N2 | H13 | 180.0° | 179.7° |
| C16 | C17 | N2 | C22 | 179.8° | 179.9° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| O2 | C3 | C2 | H1 | 159.3° | 67.4° |
| O2 | C3 | C2 | H2 | 80.9° | 172.1° |
| O2 | C3 | H3 | H4 | 120.3° | 120.1° |
| C3 | O2 | C4 | H5 | 179.7° | 177.5° |
| C3 | O2 | C4 | H6 | 60.0° | 57.4° |
| C4 | O2 | C3 | H3 | 43.0° | 57.4° |
| C4 | O2 | C3 | H4 | 163.2° | 177.5° |
| O2 | C4 | H5 | H6 | 119.4° | 120.1° |
| O2 | C4 | C5 | H7 | 109.9° | 172.0° |
| O2 | C4 | C5 | H8 | 131.7° | 67.4° |
| C18 | N2 | C17 | C22 | 179.6° | 179.9° |
| N2 | C18 | C19 | C20 | 0.5° | 0.1° |
| C18 | N2 | C22 | C20 | 0.0° | 0.0° |
| C18 | N2 | C17 | H13 | 179.8° | 179.8° |
| N2 | C18 | C19 | H20 | 179.5° | 180.0° |
| C18 | N2 | C22 | H21 | 180.0° | 179.9° |
| C19 | C18 | N2 | C17 | 179.3° | 180.0° |
| C19 | C18 | N2 | C22 | 0.4° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | C22 | 0.5° | 0.0° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C17 | N2 | C22 | C20 | 179.6° | 179.9° |
| N2 | C17 | C16 | H14 | 179.8° | 180.0° |
| C17 | N2 | C22 | H21 | 0.4° | 0.0° |
| N2 | C22 | C20 | C19 | 0.3° | 0.0° |
| N2 | C22 | C20 | H21 | 180.0° | 180.0° |
| N2 | C22 | C20 | C21 | 179.9° | 179.9° |
| C22 | N2 | C17 | H13 | 0.2° | 0.3° |
| C19 | C20 | C22 | C21 | 179.7° | 179.9° |
| C19 | C20 | C21 | N3 | 176.1° | 27.2° |
| C19 | C20 | C22 | H21 | 179.7° | 180.0° |
| C22 | C20 | C21 | N3 | 4.3° | 152.8° |
| C22 | C20 | C19 | H20 | 179.5° | 180.0° |
| C21 | C20 | C19 | H20 | 0.2° | 0.1° |
| C21 | C20 | C22 | H21 | 0.0° | 0.1° |
| H1 | C2 | C3 | H3 | 39.4° | 172.7° |
| H1 | C2 | C3 | H4 | 80.8° | 52.5° |
| H2 | C2 | C3 | H3 | 159.1° | 52.1° |
| H2 | C2 | C3 | H4 | 39.0° | 68.0° |
| H5 | C4 | C5 | H7 | 10.3° | 68.1° |
| H5 | C4 | C5 | H8 | 108.1° | 52.5° |
| H6 | C4 | C5 | H7 | 129.9° | 52.0° |
| H6 | C4 | C5 | H8 | 11.5° | 172.6° |
| H9 | C6 | C7 | H11 | 162.2° | 180.0° |
| H9 | C6 | C7 | H12 | 78.8° | 60.0° |
| H10 | C6 | C7 | H11 | 78.7° | 59.9° |
| H10 | C6 | C7 | H12 | 40.3° | NaN° |
| H13 | C17 | C16 | H14 | 0.2° | 0.3° |
| H14 | C16 | C15 | H15 | 0.2° | 0.1° |
| H16 | C12 | C11 | H18 | 0.1° | 0.1° |
| H17 | C9 | C10 | H19 | 0.1° | 0.0° |
| H18 | C11 | C10 | H19 | 0.5° | 0.0° |
