7TH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.28Å | |
| O01 | C02 | sing | 1.35Å | 1.28Å | |
| C02 | C04 | sing | 1.47Å | 1.54Å | |
| C19 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| O22 | N20 | sing | 1.22Å | 1.26Å | |
| N20 | C18 | sing | 1.48Å | 1.41Å | |
| N20 | O21 | doub | 1.22Å | 1.37Å | |
| N06 | C05 | sing | 1.39Å | 1.43Å | |
| N06 | C07 | sing | 1.47Å | 1.43Å | |
| C05 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.53Å | 1.58Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.55Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N06 | H15 | sing | 0.97Å | 1.00Å | |
| O01 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 123.2° | 120.0° |
| O03 | C02 | C04 | 116.0° | 120.0° |
| O01 | C02 | C04 | 120.7° | 120.0° |
| C02 | O01 | H16 | 109.5° | 117.0° |
| C02 | C04 | C19 | 115.9° | 120.2° |
| C02 | C04 | C05 | 122.4° | 120.2° |
| C04 | C19 | C18 | 119.1° | 119.9° |
| C19 | C04 | C05 | 121.7° | 119.5° |
| C04 | C19 | H14 | 120.5° | 120.0° |
| C19 | C18 | N20 | 118.0° | 119.8° |
| C19 | C18 | C17 | 120.0° | 120.4° |
| C18 | C19 | H14 | 120.5° | 120.0° |
| C04 | C05 | N06 | 119.5° | 120.2° |
| C04 | C05 | C16 | 119.1° | 119.7° |
| O22 | N20 | C18 | 119.5° | 120.0° |
| O22 | N20 | O21 | 120.9° | 120.0° |
| C18 | N20 | O21 | 119.5° | 119.9° |
| N20 | C18 | C17 | 122.0° | 119.8° |
| C05 | N06 | C07 | 121.0° | 120.0° |
| N06 | C05 | C16 | 121.3° | 120.2° |
| C05 | N06 | H15 | 106.5° | 120.0° |
| N06 | C07 | C08 | 110.3° | 109.5° |
| N06 | C07 | H4 | 109.2° | 109.5° |
| N06 | C07 | H5 | 109.2° | 109.4° |
| C07 | N06 | H15 | 106.5° | 119.9° |
| C05 | C16 | C17 | 119.3° | 120.1° |
| C05 | C16 | H13 | 120.3° | 120.0° |
| C18 | C17 | C16 | 120.8° | 120.4° |
| C18 | C17 | H3 | 119.6° | 119.8° |
| C07 | C08 | C09 | 112.0° | 109.5° |
| C08 | C07 | H4 | 109.3° | 109.5° |
| C08 | C07 | H5 | 109.2° | 109.5° |
| C07 | C08 | H6 | 108.8° | 109.4° |
| C07 | C08 | H7 | 108.8° | 109.5° |
| C08 | C09 | C10 | 113.5° | 109.5° |
| C09 | C08 | H6 | 108.8° | 109.5° |
| C09 | C08 | H7 | 108.9° | 109.5° |
| C08 | C09 | H8 | 108.5° | 109.5° |
| C08 | C09 | H9 | 108.5° | 109.5° |
| C16 | C17 | H3 | 119.6° | 119.8° |
| C17 | C16 | H13 | 120.4° | 119.9° |
| C09 | C10 | C11 | 119.9° | 120.0° |
| C09 | C10 | C15 | 120.3° | 119.9° |
| C10 | C09 | H8 | 108.5° | 109.4° |
| C10 | C09 | H9 | 108.4° | 109.5° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | C15 | 119.8° | 120.0° |
| C10 | C11 | H10 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C12 | C11 | H10 | 119.8° | 119.9° |
| C11 | C12 | H11 | 120.2° | 120.1° |
| C10 | C15 | C14 | 119.9° | 120.0° |
| C10 | C15 | H2 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H1 | 120.0° | 120.0° |
| C13 | C12 | H11 | 120.2° | 119.9° |
| C15 | C14 | C13 | 120.3° | 120.0° |
| C14 | C15 | H2 | 120.0° | 120.0° |
| C15 | C14 | H12 | 119.8° | 120.0° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C13 | C14 | H12 | 119.8° | 120.0° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.0° | 180.0° |
| O03 | C02 | C04 | C19 | 7.6° | 174.2° |
| O03 | C02 | C04 | C05 | 172.9° | 5.3° |
| O03 | C02 | O01 | H16 | 0.0° | 0.1° |
| O01 | C02 | C04 | C19 | 171.5° | 5.8° |
| O01 | C02 | C04 | C05 | 8.0° | 174.8° |
| C02 | C04 | C19 | C05 | 179.5° | 179.5° |
| C02 | C04 | C19 | C18 | 179.8° | 179.7° |
| C02 | C04 | C05 | N06 | 0.7° | 0.0° |
| C02 | C04 | C05 | C16 | 179.8° | 180.0° |
| C02 | C04 | C19 | H14 | 0.2° | 0.5° |
| C04 | C02 | O01 | H16 | 179.0° | 179.9° |
| C04 | C19 | C18 | H14 | 180.0° | 179.8° |
| C04 | C19 | C18 | N20 | 179.8° | 180.0° |
| C19 | C04 | C05 | N06 | 179.8° | 179.5° |
| C19 | C04 | C05 | C16 | 0.7° | 0.5° |
| C04 | C19 | C18 | C17 | 0.6° | 0.1° |
| C18 | C19 | C04 | C05 | 0.7° | 0.2° |
| C19 | C18 | N20 | O22 | 5.2° | 0.1° |
| C19 | C18 | N20 | C17 | 179.2° | 179.9° |
| C19 | C18 | N20 | O21 | 175.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | H3 | 179.5° | 179.7° |
| C04 | C05 | N06 | C16 | 179.1° | 180.0° |
| C04 | C05 | N06 | C07 | 158.4° | 174.3° |
| C04 | C05 | C16 | C17 | 0.7° | 0.6° |
| C04 | C05 | C16 | H13 | 179.3° | 179.5° |
| C05 | C04 | C19 | H14 | 179.3° | 180.0° |
| C04 | C05 | N06 | H15 | 36.8° | 5.6° |
| O22 | N20 | C18 | O21 | 179.1° | 179.9° |
| O22 | N20 | C18 | C17 | 174.0° | 180.0° |
| N20 | C18 | C17 | C16 | 179.7° | 180.0° |
| N20 | C18 | C17 | H3 | 0.3° | 0.2° |
| N20 | C18 | C19 | H14 | 0.2° | 0.2° |
| O21 | N20 | C18 | C17 | 5.0° | 0.0° |
| C05 | N06 | C07 | H15 | 121.6° | 179.9° |
| C05 | N06 | C07 | C08 | 133.0° | 180.0° |
| N06 | C05 | C16 | C17 | 179.7° | 179.4° |
| C05 | N06 | C07 | H4 | 12.9° | 59.9° |
| C05 | N06 | C07 | H5 | 106.9° | 60.0° |
| N06 | C05 | C16 | H13 | 0.3° | 0.5° |
| C07 | N06 | C05 | C16 | 22.5° | 5.7° |
| N06 | C07 | C08 | H4 | 120.1° | 120.1° |
| N06 | C07 | C08 | H5 | 120.1° | 120.0° |
| N06 | C07 | C08 | C09 | 161.2° | 180.0° |
| N06 | C07 | H4 | H5 | 119.6° | 119.9° |
| N06 | C07 | C08 | H6 | 78.5° | 60.0° |
| N06 | C07 | C08 | H7 | 40.8° | 60.0° |
| C05 | C16 | C17 | C18 | 0.6° | 0.3° |
| C05 | C16 | C17 | H13 | 180.0° | 179.9° |
| C05 | C16 | C17 | H3 | 179.4° | 180.0° |
| C16 | C05 | N06 | H15 | 144.1° | 174.4° |
| C18 | C17 | C16 | H3 | 180.0° | 179.8° |
| C18 | C17 | C16 | H13 | 179.4° | 179.8° |
| C17 | C18 | C19 | H14 | 179.4° | 179.7° |
| C07 | C08 | C09 | H6 | 120.4° | 120.0° |
| C07 | C08 | C09 | H7 | 120.4° | 120.0° |
| C07 | C08 | C09 | C10 | 52.6° | 180.0° |
| C08 | C07 | H4 | H5 | 119.6° | 120.0° |
| C07 | C08 | H6 | H7 | 118.8° | 120.0° |
| C07 | C08 | C09 | H8 | 173.2° | 60.0° |
| C07 | C08 | C09 | H9 | 67.9° | 60.0° |
| C08 | C07 | N06 | H15 | 105.4° | 0.1° |
| C08 | C09 | C10 | H8 | 120.6° | 120.0° |
| C08 | C09 | C10 | H9 | 120.6° | 120.1° |
| C08 | C09 | C10 | C11 | 54.4° | 89.6° |
| C08 | C09 | C10 | C15 | 126.0° | 90.0° |
| C09 | C08 | C07 | H4 | 41.1° | 60.0° |
| C09 | C08 | C07 | H5 | 78.7° | 60.0° |
| C09 | C08 | H6 | H7 | 118.9° | 120.0° |
| C08 | C09 | H8 | H9 | 118.2° | 120.0° |
| C09 | C10 | C11 | C15 | 179.6° | 179.6° |
| C09 | C10 | C11 | C12 | 179.7° | 179.7° |
| C09 | C10 | C15 | C14 | 179.7° | 179.9° |
| C09 | C10 | C15 | H2 | 0.3° | 0.0° |
| C10 | C09 | C08 | H6 | 67.7° | 60.0° |
| C10 | C09 | C08 | H7 | 173.0° | 60.0° |
| C10 | C09 | H8 | H9 | 118.2° | 120.0° |
| C09 | C10 | C11 | H10 | 0.3° | 0.4° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C11 | C10 | C15 | H2 | 179.9° | 179.6° |
| C11 | C10 | C09 | H8 | 66.2° | 30.3° |
| C11 | C10 | C09 | H9 | 175.0° | 150.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.4° |
| C11 | C12 | C13 | H1 | 180.0° | 179.8° |
| C10 | C15 | C14 | H2 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C15 | C10 | C09 | H8 | 113.4° | 150.0° |
| C15 | C10 | C09 | H9 | 5.5° | 30.1° |
| C15 | C10 | C11 | H10 | 179.9° | 180.0° |
| C10 | C15 | C14 | H12 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.6° |
| C12 | C13 | C14 | H1 | 180.0° | 179.4° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H12 | 179.9° | 179.9° |
| C15 | C14 | C13 | H12 | 180.0° | 179.5° |
| C15 | C14 | C13 | H1 | 179.9° | 180.0° |
| C13 | C14 | C15 | H2 | 179.9° | 179.4° |
| C14 | C13 | C12 | H11 | 180.0° | 179.7° |
| H1 | C13 | C12 | H11 | 0.0° | 0.3° |
| H1 | C13 | C14 | H12 | 0.1° | 0.5° |
| H2 | C15 | C14 | H12 | 0.1° | 0.1° |
| H3 | C17 | C16 | H13 | 0.6° | 0.0° |
| H4 | C07 | C08 | H6 | 161.4° | 60.0° |
| H4 | C07 | C08 | H7 | 79.3° | 180.0° |
| H4 | C07 | N06 | H15 | 134.5° | 120.0° |
| H5 | C07 | C08 | H6 | 41.7° | 180.0° |
| H5 | C07 | C08 | H7 | 160.9° | 60.0° |
| H5 | C07 | N06 | H15 | 14.7° | 120.1° |
| H6 | C08 | C09 | H8 | 52.9° | 60.0° |
| H6 | C08 | C09 | H9 | 171.7° | 180.0° |
| H7 | C08 | C09 | H8 | 66.4° | 180.0° |
| H7 | C08 | C09 | H9 | 52.5° | 60.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.1° |
