OAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C25 | sing | 1.51Å | 1.52Å | |
| N29 | C28 | trip | 1.14Å | 1.17Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | C24 | sing | 1.43Å | 1.40Å | |
| C26 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | O20 | sing | 1.36Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| O20 | C17 | sing | 1.36Å | 1.39Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C11 | sing | 1.51Å | 1.52Å | |
| O12 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | N03 | sing | 1.35Å | 1.43Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.40Å | 1.43Å | Aromatic |
| C08 | C07 | doub | 1.35Å | 1.40Å | Aromatic |
| N03 | C02 | sing | 1.47Å | 1.48Å | |
| N03 | C04 | sing | 1.46Å | 1.48Å | |
| C09 | N10 | doub | 1.31Å | 1.37Å | Aromatic |
| C07 | N06 | sing | 1.35Å | 1.41Å | Aromatic |
| N10 | N06 | sing | 1.40Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| N06 | C05 | sing | 1.46Å | 1.49Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.08Å | 1.08Å | |
| C08 | H17 | sing | 1.08Å | 1.08Å | |
| C09 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C25 | C26 | 123.3° | 120.1° |
| C27 | C25 | C24 | 119.1° | 120.1° |
| C25 | C27 | H22 | 109.5° | 109.5° |
| C25 | C27 | H23 | 109.5° | 109.4° |
| C25 | C27 | H24 | 109.5° | 109.5° |
| N29 | C28 | C24 | 178.1° | 179.9° |
| C26 | C25 | C24 | 117.7° | 119.9° |
| C25 | C26 | C21 | 122.8° | 120.1° |
| C25 | C26 | H21 | 118.6° | 119.9° |
| C25 | C24 | C28 | 120.0° | 120.0° |
| C25 | C24 | C23 | 121.3° | 119.8° |
| C28 | C24 | C23 | 118.7° | 120.1° |
| C26 | C21 | O20 | 119.5° | 119.9° |
| C26 | C21 | C22 | 118.6° | 120.2° |
| C21 | C26 | H21 | 118.6° | 120.0° |
| C24 | C23 | C22 | 119.8° | 119.9° |
| C24 | C23 | H6 | 120.1° | 120.0° |
| O20 | C21 | C22 | 121.9° | 119.9° |
| C21 | O20 | C17 | 123.1° | 118.0° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H5 | 120.1° | 120.0° |
| C23 | C22 | H5 | 120.1° | 119.9° |
| C22 | C23 | H6 | 120.1° | 120.1° |
| O20 | C17 | C16 | 125.4° | 120.1° |
| O20 | C17 | C18 | 118.5° | 120.0° |
| C16 | C17 | C18 | 116.1° | 119.9° |
| C17 | C16 | C15 | 120.6° | 119.9° |
| C17 | C16 | H20 | 119.7° | 120.1° |
| C17 | C18 | C19 | 122.0° | 119.9° |
| C17 | C18 | H3 | 119.0° | 120.1° |
| C16 | C15 | C14 | 124.8° | 120.0° |
| C16 | C15 | H19 | 117.6° | 120.0° |
| C15 | C16 | H20 | 119.7° | 120.0° |
| C18 | C19 | C14 | 122.4° | 120.0° |
| C19 | C18 | H3 | 119.0° | 120.0° |
| C18 | C19 | H4 | 118.8° | 120.0° |
| C15 | C14 | C19 | 114.1° | 120.1° |
| C15 | C14 | C13 | 116.8° | 120.0° |
| C14 | C15 | H19 | 117.6° | 120.0° |
| C19 | C14 | C13 | 129.1° | 119.9° |
| C14 | C19 | H4 | 118.8° | 120.0° |
| C14 | C13 | C11 | 117.2° | 109.4° |
| C14 | C13 | H1 | 107.5° | 109.5° |
| C14 | C13 | H2 | 107.5° | 109.5° |
| C13 | C11 | O12 | 119.7° | 120.1° |
| C13 | C11 | N03 | 122.5° | 120.0° |
| C11 | C13 | H1 | 107.5° | 109.4° |
| C11 | C13 | H2 | 107.5° | 109.5° |
| O12 | C11 | N03 | 117.8° | 120.0° |
| C11 | N03 | C02 | 119.6° | 120.0° |
| C11 | N03 | C04 | 119.2° | 120.0° |
| C01 | C02 | N03 | 114.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| C01 | C02 | H10 | 108.2° | 109.4° |
| C01 | C02 | H11 | 108.2° | 109.5° |
| C09 | C08 | C07 | 105.7° | 107.9° |
| C08 | C09 | N10 | 110.7° | 108.3° |
| C09 | C08 | H17 | 127.1° | 126.1° |
| C08 | C09 | H18 | 124.7° | 125.9° |
| C08 | C07 | N06 | 106.4° | 107.8° |
| C08 | C07 | H16 | 126.8° | 126.1° |
| C07 | C08 | H17 | 127.2° | 126.0° |
| C02 | N03 | C04 | 121.2° | 119.9° |
| N03 | C02 | H10 | 108.2° | 109.5° |
| N03 | C02 | H11 | 108.2° | 109.5° |
| N03 | C04 | C05 | 117.1° | 109.5° |
| N03 | C04 | H12 | 107.5° | 109.4° |
| N03 | C04 | H13 | 107.5° | 109.5° |
| C09 | N10 | N06 | 105.6° | 108.2° |
| N10 | C09 | H18 | 124.6° | 125.9° |
| C07 | N06 | N10 | 111.6° | 107.9° |
| C07 | N06 | C05 | 129.5° | 126.1° |
| N06 | C07 | H16 | 126.8° | 126.1° |
| N10 | N06 | C05 | 118.9° | 126.0° |
| C04 | C05 | N06 | 109.1° | 109.5° |
| C05 | C04 | H12 | 107.5° | 109.4° |
| C05 | C04 | H13 | 107.6° | 109.5° |
| C04 | C05 | H14 | 109.6° | 109.5° |
| C04 | C05 | H15 | 109.6° | 109.4° |
| N06 | C05 | H14 | 109.6° | 109.5° |
| N06 | C05 | H15 | 109.6° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C02 | H11 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.4° |
| H14 | C05 | H15 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H22 | C27 | H24 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C25 | C26 | C24 | 179.8° | 179.8° |
| C27 | C25 | C24 | C28 | 0.5° | 0.2° |
| C27 | C25 | C26 | C21 | 179.8° | 179.7° |
| C27 | C25 | C24 | C23 | 179.9° | 179.7° |
| C27 | C25 | C26 | H21 | 0.2° | 0.3° |
| C25 | C27 | H22 | H23 | 120.0° | 119.9° |
| C25 | C27 | H22 | H24 | 120.0° | 120.0° |
| C25 | C27 | H23 | H24 | 120.0° | 120.0° |
| N29 | C28 | C24 | C25 | 7.8° | 98.5° |
| N29 | C28 | C24 | C23 | 172.9° | 81.6° |
| C26 | C25 | C24 | C28 | 179.7° | 179.9° |
| C25 | C26 | C21 | H21 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C26 | C21 | O20 | 179.4° | 179.9° |
| C25 | C26 | C21 | C22 | 0.6° | 0.0° |
| C26 | C25 | C27 | H22 | 90.1° | 90.0° |
| C26 | C25 | C27 | H23 | 149.9° | 150.0° |
| C26 | C25 | C27 | H24 | 29.9° | 30.0° |
| C25 | C24 | C28 | C23 | 179.4° | 179.9° |
| C24 | C25 | C26 | C21 | 0.4° | 0.0° |
| C25 | C24 | C23 | C22 | 0.5° | 0.0° |
| C25 | C24 | C23 | H6 | 179.6° | 180.0° |
| C24 | C25 | C26 | H21 | 179.6° | 180.0° |
| C24 | C25 | C27 | H22 | 90.1° | 89.7° |
| C24 | C25 | C27 | H23 | 29.9° | 30.2° |
| C24 | C25 | C27 | H24 | 149.9° | 150.3° |
| C28 | C24 | C23 | C22 | 179.8° | 179.9° |
| C28 | C24 | C23 | H6 | 0.2° | 0.1° |
| C26 | C21 | O20 | C22 | 178.7° | 180.0° |
| C26 | C21 | C22 | C23 | 0.7° | 0.0° |
| C26 | C21 | O20 | C17 | 171.3° | 112.6° |
| C26 | C21 | C22 | H5 | 179.3° | 180.0° |
| C24 | C23 | C22 | C21 | 0.6° | 0.0° |
| C24 | C23 | C22 | H6 | 180.0° | 180.0° |
| C24 | C23 | C22 | H5 | 179.4° | 180.0° |
| O20 | C21 | C22 | C23 | 179.4° | 179.9° |
| C21 | O20 | C17 | C16 | 59.4° | 173.9° |
| C21 | O20 | C17 | C18 | 121.2° | 5.9° |
| O20 | C21 | C22 | H5 | 0.6° | 0.0° |
| O20 | C21 | C26 | H21 | 0.6° | 0.0° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C22 | C21 | O20 | C17 | 10.0° | 67.5° |
| C21 | C22 | C23 | H6 | 179.4° | 180.0° |
| C22 | C21 | C26 | H21 | 179.4° | 180.0° |
| O20 | C17 | C16 | C18 | 179.4° | 179.8° |
| O20 | C17 | C16 | C15 | 179.7° | 180.0° |
| O20 | C17 | C18 | C19 | 179.5° | 180.0° |
| O20 | C17 | C18 | H3 | 0.5° | 0.0° |
| O20 | C17 | C16 | H20 | 0.3° | 0.2° |
| C17 | C16 | C15 | H20 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.0° | 0.2° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.8° |
| C17 | C16 | C15 | H19 | 179.5° | 179.9° |
| C18 | C17 | C16 | C15 | 0.3° | 0.2° |
| C17 | C18 | C19 | H3 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.0° | 0.0° |
| C17 | C18 | C19 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | H20 | 179.7° | 179.6° |
| C16 | C15 | C14 | H19 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.2° |
| C16 | C15 | C14 | C13 | 179.6° | 180.0° |
| C18 | C19 | C14 | C15 | 0.1° | 0.2° |
| C18 | C19 | C14 | H4 | 180.0° | 180.0° |
| C18 | C19 | C14 | C13 | 179.9° | 180.0° |
| C15 | C14 | C19 | C13 | 180.0° | 179.8° |
| C15 | C14 | C13 | C11 | 102.2° | 90.2° |
| C15 | C14 | C13 | H1 | 19.0° | 29.7° |
| C15 | C14 | C13 | H2 | 136.7° | 149.7° |
| C15 | C14 | C19 | H4 | 179.9° | 179.7° |
| C14 | C15 | C16 | H20 | 179.5° | 179.9° |
| C19 | C14 | C13 | C11 | 77.8° | 90.0° |
| C19 | C14 | C13 | H1 | 161.1° | 150.1° |
| C19 | C14 | C13 | H2 | 43.3° | 30.0° |
| C14 | C19 | C18 | H3 | 180.0° | 180.0° |
| C19 | C14 | C15 | H19 | 179.6° | 179.7° |
| C14 | C13 | C11 | H1 | 121.1° | 120.0° |
| C14 | C13 | C11 | H2 | 121.1° | 120.0° |
| C14 | C13 | C11 | O12 | 24.5° | 0.1° |
| C14 | C13 | C11 | N03 | 155.2° | 180.0° |
| C14 | C13 | H1 | H2 | 116.5° | 120.0° |
| C13 | C14 | C19 | H4 | 0.1° | 0.0° |
| C13 | C14 | C15 | H19 | 0.4° | 0.1° |
| C13 | C11 | O12 | N03 | 179.7° | 179.9° |
| C13 | C11 | N03 | C02 | 0.3° | 0.0° |
| C13 | C11 | N03 | C04 | 179.3° | 180.0° |
| C11 | C13 | H1 | H2 | 116.5° | 120.0° |
| O12 | C11 | N03 | C02 | 179.9° | 180.0° |
| O12 | C11 | N03 | C04 | 0.3° | 0.0° |
| O12 | C11 | C13 | H1 | 96.7° | 120.0° |
| O12 | C11 | C13 | H2 | 145.6° | 120.0° |
| C11 | N03 | C02 | C01 | 83.7° | 90.0° |
| C11 | N03 | C02 | C04 | 179.6° | 180.0° |
| C11 | N03 | C04 | C05 | 95.5° | 90.0° |
| N03 | C11 | C13 | H1 | 83.7° | 60.0° |
| N03 | C11 | C13 | H2 | 34.1° | 60.0° |
| C11 | N03 | C02 | H10 | 155.6° | 30.0° |
| C11 | N03 | C02 | H11 | 37.1° | 150.0° |
| C11 | N03 | C04 | H12 | 25.6° | 30.0° |
| C11 | N03 | C04 | H13 | 143.4° | 150.0° |
| C01 | C02 | N03 | H10 | 120.8° | 119.9° |
| C01 | C02 | N03 | H11 | 120.7° | 120.0° |
| C01 | C02 | N03 | C04 | 96.8° | 90.1° |
| C02 | C01 | H7 | H8 | 120.0° | 120.1° |
| C02 | C01 | H7 | H9 | 120.0° | 119.9° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | C02 | H10 | H11 | 117.7° | 120.0° |
| C09 | C08 | C07 | H17 | 180.0° | 179.9° |
| C08 | C09 | N10 | H18 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 0.3° | 0.0° |
| C08 | C09 | N10 | N06 | 0.5° | 0.1° |
| C09 | C08 | C07 | H16 | 179.7° | 179.8° |
| C07 | C08 | C09 | N10 | 0.1° | 0.1° |
| C08 | C07 | N06 | H16 | 180.0° | 179.7° |
| C08 | C07 | N06 | N10 | 0.6° | 0.0° |
| C08 | C07 | N06 | C05 | 179.3° | 179.7° |
| C07 | C08 | C09 | H18 | 179.9° | 180.0° |
| C02 | N03 | C04 | C05 | 84.1° | 90.0° |
| N03 | C02 | C01 | H7 | 180.0° | 180.0° |
| N03 | C02 | C01 | H8 | 60.0° | 60.0° |
| N03 | C02 | C01 | H9 | 60.0° | 60.1° |
| N03 | C02 | H10 | H11 | 117.7° | 120.1° |
| C02 | N03 | C04 | H12 | 154.8° | 150.0° |
| C02 | N03 | C04 | H13 | 37.0° | 30.0° |
| N03 | C04 | C05 | H12 | 121.1° | 120.0° |
| N03 | C04 | C05 | H13 | 121.1° | 120.1° |
| N03 | C04 | C05 | N06 | 48.6° | 179.9° |
| C04 | N03 | C02 | H10 | 24.0° | 150.0° |
| C04 | N03 | C02 | H11 | 142.5° | 30.0° |
| N03 | C04 | H12 | H13 | 116.5° | 120.0° |
| N03 | C04 | C05 | H14 | 168.6° | 60.0° |
| N03 | C04 | C05 | H15 | 71.3° | 60.0° |
| C09 | N10 | N06 | C07 | 0.7° | 0.0° |
| C09 | N10 | N06 | C05 | 179.5° | 179.7° |
| N10 | C09 | C08 | H17 | 179.9° | 180.0° |
| C07 | N06 | N10 | C05 | 178.9° | 179.7° |
| C07 | N06 | C05 | C04 | 78.5° | 125.0° |
| C07 | N06 | C05 | H14 | 161.6° | 5.0° |
| C07 | N06 | C05 | H15 | 41.4° | 115.0° |
| N06 | C07 | C08 | H17 | 179.7° | 180.0° |
| N10 | N06 | C05 | C04 | 100.1° | 55.4° |
| N10 | N06 | C05 | H14 | 19.8° | 175.4° |
| N10 | N06 | C05 | H15 | 140.0° | 64.6° |
| N10 | N06 | C07 | H16 | 179.4° | 179.7° |
| N06 | N10 | C09 | H18 | 179.5° | 180.0° |
| C04 | C05 | N06 | H14 | 119.9° | 120.0° |
| C04 | C05 | N06 | H15 | 119.9° | 120.0° |
| C05 | C04 | H12 | H13 | 116.6° | 120.0° |
| C04 | C05 | H14 | H15 | 120.2° | 120.0° |
| N06 | C05 | C04 | H12 | 72.4° | 60.0° |
| N06 | C05 | C04 | H13 | 169.7° | 60.0° |
| N06 | C05 | H14 | H15 | 120.2° | 120.0° |
| C05 | N06 | C07 | H16 | 0.7° | 0.1° |
| H3 | C18 | C19 | H4 | 0.0° | 0.1° |
| H5 | C22 | C23 | H6 | 0.6° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | C02 | H10 | 59.3° | 60.0° |
| H7 | C01 | C02 | H11 | 59.2° | 60.0° |
| H8 | C01 | C02 | H10 | 60.7° | 60.0° |
| H8 | C01 | C02 | H11 | 179.3° | 180.0° |
| H9 | C01 | C02 | H10 | 179.3° | 180.0° |
| H9 | C01 | C02 | H11 | 60.7° | 60.0° |
| H12 | C04 | C05 | H14 | 47.5° | 60.0° |
| H12 | C04 | C05 | H15 | 167.7° | 180.0° |
| H13 | C04 | C05 | H14 | 70.3° | 179.9° |
| H13 | C04 | C05 | H15 | 49.8° | 60.0° |
| H16 | C07 | C08 | H17 | 0.3° | 0.3° |
| H17 | C08 | C09 | H18 | 0.2° | 0.0° |
| H19 | C15 | C16 | H20 | 0.5° | 0.1° |
| H22 | C27 | H23 | H24 | 120.0° | 120.1° |
