VXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.37Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| O18 | C09 | doub | 1.22Å | 1.17Å | |
| C27 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| O21 | C19 | doub | 1.21Å | 1.27Å | |
| C09 | N08 | sing | 1.35Å | 1.45Å | |
| C09 | C10 | sing | 1.48Å | 1.52Å | |
| C19 | C07 | sing | 1.51Å | 1.54Å | |
| C19 | O20 | sing | 1.34Å | 1.29Å | |
| C22 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C05 | sing | 1.46Å | 1.53Å | |
| C07 | N08 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C23 | N03 | sing | 1.38Å | 1.53Å | |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.36Å | 1.47Å | |
| N03 | C02 | sing | 1.34Å | 1.47Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C02 | sing | 1.41Å | 1.51Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C13 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| N08 | H19 | sing | 0.97Å | 1.00Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | C27 | 121.1° | 120.6° |
| C26 | C25 | C24 | 121.1° | 120.7° |
| C26 | C25 | H15 | 119.5° | 119.6° |
| C25 | C26 | H16 | 119.5° | 119.7° |
| C26 | C27 | C22 | 118.6° | 119.7° |
| C27 | C26 | H16 | 119.5° | 119.7° |
| C26 | C27 | H17 | 120.7° | 120.2° |
| C25 | C24 | C23 | 117.8° | 119.8° |
| C25 | C24 | H14 | 121.1° | 120.1° |
| C24 | C25 | H15 | 119.4° | 119.7° |
| O18 | C09 | N08 | 122.2° | 120.0° |
| O18 | C09 | C10 | 120.8° | 120.0° |
| C27 | C22 | C23 | 120.4° | 119.8° |
| C27 | C22 | C05 | 119.0° | 121.1° |
| C22 | C27 | H17 | 120.7° | 120.1° |
| C24 | C23 | C22 | 121.0° | 119.4° |
| C24 | C23 | N03 | 119.0° | 121.0° |
| C23 | C24 | H14 | 121.1° | 120.1° |
| O21 | C19 | C07 | 116.6° | 120.0° |
| O21 | C19 | O20 | 120.0° | 120.0° |
| N08 | C09 | C10 | 117.0° | 120.0° |
| C09 | N08 | C07 | 126.7° | 120.0° |
| C09 | N08 | H19 | 116.6° | 120.0° |
| C09 | C10 | C11 | 121.8° | 120.1° |
| C09 | C10 | C17 | 118.1° | 120.2° |
| C07 | C19 | O20 | 123.3° | 120.0° |
| C19 | C07 | N08 | 110.2° | 109.4° |
| C19 | C07 | C06 | 111.9° | 109.4° |
| C19 | C07 | H12 | 108.7° | 109.5° |
| C19 | O20 | H20 | 109.5° | 117.0° |
| C23 | C22 | C05 | 120.6° | 119.0° |
| C22 | C23 | N03 | 119.9° | 119.6° |
| C22 | C05 | C06 | 120.1° | 120.8° |
| C22 | C05 | C04 | 119.1° | 118.5° |
| N08 | C07 | C06 | 107.4° | 109.5° |
| N08 | C07 | H12 | 109.9° | 109.5° |
| C07 | N08 | H19 | 116.6° | 120.0° |
| C07 | C06 | C05 | 110.4° | 109.4° |
| C07 | C06 | H10 | 109.3° | 109.5° |
| C07 | C06 | H11 | 109.2° | 109.5° |
| C06 | C07 | H12 | 108.8° | 109.5° |
| C23 | N03 | C02 | 121.4° | 120.9° |
| C23 | N03 | H18 | 119.3° | 119.5° |
| C10 | C11 | C12 | 119.6° | 119.9° |
| C11 | C10 | C17 | 120.1° | 119.7° |
| C10 | C11 | H1 | 120.2° | 120.1° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C12 | C11 | H1 | 120.2° | 120.0° |
| C11 | C12 | H13 | 119.9° | 120.0° |
| C10 | C17 | C16 | 120.9° | 119.9° |
| C10 | C17 | H8 | 119.5° | 120.1° |
| C06 | C05 | C04 | 120.7° | 120.7° |
| C05 | C06 | H10 | 109.2° | 109.5° |
| C05 | C06 | H11 | 109.3° | 109.5° |
| C05 | C04 | C02 | 121.3° | 120.2° |
| C05 | C04 | H9 | 119.3° | 119.9° |
| N03 | C02 | C04 | 117.5° | 121.7° |
| N03 | C02 | O01 | 118.6° | 119.2° |
| C02 | N03 | H18 | 119.3° | 119.5° |
| C12 | C13 | C16 | 120.4° | 120.3° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C13 | C12 | H13 | 119.9° | 119.9° |
| C17 | C16 | C13 | 118.7° | 120.1° |
| C17 | C16 | H7 | 120.6° | 120.0° |
| C16 | C17 | H8 | 119.5° | 120.0° |
| C04 | C02 | O01 | 123.8° | 119.1° |
| C02 | C04 | H9 | 119.4° | 119.9° |
| C16 | C13 | C14 | 119.8° | 119.8° |
| C13 | C16 | H7 | 120.7° | 119.9° |
| C13 | C14 | C15 | 110.8° | 109.5° |
| C13 | C14 | H5 | 109.1° | 109.5° |
| C13 | C14 | H6 | 109.2° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.4° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C14 | C15 | H4 | 109.4° | 109.5° |
| C15 | C14 | H5 | 109.1° | 109.4° |
| C15 | C14 | H6 | 109.1° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | C27 | H16 | 180.0° | 179.8° |
| C26 | C25 | C24 | H15 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 1.0° | 0.4° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C26 | C25 | C24 | H14 | 179.6° | 180.0° |
| C25 | C26 | C27 | H17 | 179.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.7° | 0.2° |
| C26 | C27 | C22 | H17 | 180.0° | 179.6° |
| C26 | C27 | C22 | C23 | 1.0° | 0.4° |
| C26 | C27 | C22 | C05 | 179.9° | 179.8° |
| C27 | C26 | C25 | H15 | 179.3° | 179.8° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.4° | 0.0° |
| C25 | C24 | C23 | N03 | 179.5° | 179.7° |
| C24 | C25 | C26 | H16 | 179.2° | 180.0° |
| O18 | C09 | N08 | C10 | 177.3° | 179.9° |
| O18 | C09 | N08 | C07 | 2.1° | 0.1° |
| O18 | C09 | C10 | C11 | 42.9° | 0.0° |
| O18 | C09 | C10 | C17 | 135.6° | 179.9° |
| O18 | C09 | N08 | H19 | 177.9° | 180.0° |
| C27 | C22 | C23 | C24 | 0.8° | 0.2° |
| C27 | C22 | C23 | C05 | 179.1° | 179.8° |
| C27 | C22 | C23 | N03 | 179.2° | 179.9° |
| C27 | C22 | C05 | C06 | 0.4° | 0.2° |
| C27 | C22 | C05 | C04 | 177.3° | 179.8° |
| C22 | C27 | C26 | H16 | 179.0° | 179.8° |
| C24 | C23 | C22 | N03 | 179.9° | 179.7° |
| C24 | C23 | C22 | C05 | 179.8° | 179.9° |
| C24 | C23 | N03 | C02 | 179.9° | 179.7° |
| C23 | C24 | C25 | H15 | 179.6° | 180.0° |
| C24 | C23 | N03 | H18 | 0.1° | 0.3° |
| O21 | C19 | C07 | O20 | 178.8° | 179.9° |
| O21 | C19 | C07 | N08 | 172.6° | 0.0° |
| O21 | C19 | C07 | C06 | 53.2° | 120.0° |
| O21 | C19 | C07 | H12 | 66.9° | 119.9° |
| O21 | C19 | O20 | H20 | 0.0° | 0.0° |
| C09 | N08 | C07 | C19 | 95.6° | 85.1° |
| C09 | N08 | C07 | H19 | 180.0° | 179.9° |
| C09 | N08 | C07 | C06 | 142.3° | 155.0° |
| N08 | C09 | C10 | C11 | 139.7° | 180.0° |
| N08 | C09 | C10 | C17 | 41.7° | 0.0° |
| C09 | N08 | C07 | H12 | 24.2° | 34.9° |
| C10 | C09 | N08 | C07 | 179.4° | 180.0° |
| C09 | C10 | C11 | C17 | 178.5° | 179.9° |
| C09 | C10 | C11 | C12 | 178.2° | 180.0° |
| C09 | C10 | C17 | C16 | 178.8° | 179.9° |
| C09 | C10 | C11 | H1 | 1.8° | 0.4° |
| C09 | C10 | C17 | H8 | 1.1° | 0.1° |
| C10 | C09 | N08 | H19 | 0.6° | 0.0° |
| C19 | C07 | N08 | C06 | 122.1° | 119.9° |
| C19 | C07 | N08 | H12 | 119.7° | 120.0° |
| C19 | C07 | C06 | H12 | 120.1° | 120.0° |
| C19 | C07 | C06 | C05 | 174.4° | 175.0° |
| C19 | C07 | C06 | H10 | 54.3° | 55.1° |
| C19 | C07 | C06 | H11 | 65.5° | 65.0° |
| C19 | C07 | N08 | H19 | 84.4° | 95.0° |
| C07 | C19 | O20 | H20 | 178.8° | 179.9° |
| O20 | C19 | C07 | N08 | 6.3° | 180.0° |
| O20 | C19 | C07 | C06 | 125.7° | 60.1° |
| O20 | C19 | C07 | H12 | 114.2° | 60.0° |
| C23 | C22 | C05 | C06 | 178.7° | 180.0° |
| C23 | C22 | C05 | C04 | 1.8° | 0.0° |
| C22 | C23 | N03 | C02 | 0.1° | 0.6° |
| C22 | C23 | C24 | H14 | 179.6° | 180.0° |
| C23 | C22 | C27 | H17 | 179.0° | 180.0° |
| C22 | C23 | N03 | H18 | 179.8° | 179.9° |
| C22 | C05 | C06 | C07 | 93.7° | 85.0° |
| C05 | C22 | C23 | N03 | 0.1° | 0.3° |
| C22 | C05 | C06 | C04 | 176.9° | 180.0° |
| C22 | C05 | C04 | C02 | 4.0° | 0.0° |
| C22 | C05 | C04 | H9 | 176.0° | 179.9° |
| C22 | C05 | C06 | H10 | 146.2° | 35.0° |
| C22 | C05 | C06 | H11 | 26.5° | 155.0° |
| C05 | C22 | C27 | H17 | 0.1° | 0.1° |
| N08 | C07 | C06 | H12 | 118.9° | 120.0° |
| N08 | C07 | C06 | C05 | 53.3° | 65.0° |
| N08 | C07 | C06 | H10 | 66.8° | 175.0° |
| N08 | C07 | C06 | H11 | 173.5° | 55.0° |
| C07 | C06 | C05 | H10 | 120.1° | 120.0° |
| C07 | C06 | C05 | H11 | 120.1° | 120.0° |
| C07 | C06 | C05 | C04 | 83.2° | 95.0° |
| C07 | C06 | H10 | H11 | 119.6° | 120.0° |
| C06 | C07 | N08 | H19 | 37.6° | 24.9° |
| C23 | N03 | C02 | H18 | 180.0° | 179.5° |
| C23 | N03 | C02 | C04 | 2.2° | 0.6° |
| C23 | N03 | C02 | O01 | 178.4° | 179.7° |
| N03 | C23 | C24 | H14 | 0.5° | 0.3° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 2.4° | 0.0° |
| C11 | C10 | C17 | C16 | 2.6° | 0.0° |
| C11 | C10 | C17 | H8 | 177.4° | 180.0° |
| C10 | C11 | C12 | H13 | 177.6° | 180.0° |
| C12 | C11 | C10 | C17 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 1.7° | 0.1° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C10 | C17 | C16 | H8 | 180.0° | 180.0° |
| C10 | C17 | C16 | C13 | 3.3° | 0.1° |
| C17 | C10 | C11 | H1 | 179.7° | 179.7° |
| C10 | C17 | C16 | H7 | 176.7° | 180.0° |
| C06 | C05 | C04 | C02 | 179.1° | 180.0° |
| C06 | C05 | C04 | H9 | 0.9° | 0.0° |
| C05 | C06 | H10 | H11 | 119.6° | 120.0° |
| C05 | C06 | C07 | H12 | 65.6° | 55.0° |
| C05 | C04 | C02 | N03 | 4.1° | 0.3° |
| C05 | C04 | C02 | H9 | 180.0° | 179.9° |
| C05 | C04 | C02 | O01 | 176.5° | 180.0° |
| C04 | C05 | C06 | H10 | 36.9° | 145.0° |
| C04 | C05 | C06 | H11 | 156.7° | 25.0° |
| N03 | C02 | C04 | O01 | 179.3° | 179.7° |
| N03 | C02 | C04 | H9 | 175.8° | 179.7° |
| C12 | C13 | C16 | C17 | 1.1° | 0.1° |
| C12 | C13 | C16 | C14 | 178.6° | 179.9° |
| C12 | C13 | C14 | C15 | 24.1° | 90.0° |
| C13 | C12 | C11 | H1 | 177.6° | 179.7° |
| C12 | C13 | C14 | H5 | 96.1° | 30.0° |
| C12 | C13 | C14 | H6 | 144.3° | 150.0° |
| C12 | C13 | C16 | H7 | 178.9° | 180.0° |
| C17 | C16 | C13 | H7 | 180.0° | 179.9° |
| C17 | C16 | C13 | C14 | 177.4° | 180.0° |
| C04 | C02 | N03 | H18 | 177.8° | 179.9° |
| O01 | C02 | C04 | H9 | 3.5° | 0.1° |
| O01 | C02 | N03 | H18 | 1.6° | 0.2° |
| C16 | C13 | C14 | C15 | 154.5° | 89.9° |
| C16 | C13 | C14 | H5 | 85.3° | 150.1° |
| C16 | C13 | C14 | H6 | 34.3° | 30.1° |
| C13 | C16 | C17 | H8 | 176.8° | 179.9° |
| C16 | C13 | C12 | H13 | 178.3° | 179.9° |
| C13 | C14 | C15 | H5 | 120.2° | 120.0° |
| C13 | C14 | C15 | H6 | 120.2° | 120.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | H3 | 60.0° | 60.0° |
| C13 | C14 | C15 | H4 | 60.0° | 60.0° |
| C13 | C14 | H5 | H6 | 119.4° | 120.0° |
| C14 | C13 | C16 | H7 | 2.6° | 0.1° |
| C14 | C13 | C12 | H13 | 0.2° | 0.0° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H4 | 120.0° | 120.0° |
| C14 | C15 | H3 | H4 | 119.9° | 120.0° |
| C15 | C14 | H5 | H6 | 119.4° | 120.0° |
| H1 | C11 | C12 | H13 | 2.4° | 0.3° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H2 | C15 | C14 | H5 | 59.8° | 60.0° |
| H2 | C15 | C14 | H6 | 59.8° | 60.0° |
| H3 | C15 | C14 | H5 | 179.8° | 59.9° |
| H3 | C15 | C14 | H6 | 60.2° | 180.0° |
| H4 | C15 | C14 | H5 | 60.2° | 180.0° |
| H4 | C15 | C14 | H6 | 179.8° | 60.0° |
| H7 | C16 | C17 | H8 | 3.2° | 0.0° |
| H10 | C06 | C07 | H12 | 174.3° | 65.0° |
| H11 | C06 | C07 | H12 | 54.6° | 175.0° |
| H12 | C07 | N08 | H19 | 155.8° | 145.0° |
| H14 | C24 | C25 | H15 | 0.4° | 0.0° |
| H15 | C25 | C26 | H16 | 0.8° | 0.0° |
| H16 | C26 | C27 | H17 | 1.0° | 0.2° |
