ONY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | O07 | sing | 1.34Å | 1.39Å | Aromatic |
| C08 | N09 | doub | 1.31Å | 1.34Å | Aromatic |
| O07 | N06 | sing | 1.21Å | 1.35Å | Aromatic |
| N09 | C05 | sing | 1.34Å | 1.46Å | Aromatic |
| N06 | C05 | doub | 1.30Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | sing | 1.53Å | 1.59Å | |
| C03 | N02 | sing | 1.47Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C11 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.39Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| O20 | C21 | sing | 1.36Å | 1.39Å | |
| N02 | C11 | sing | 1.35Å | 1.46Å | |
| N02 | C01 | sing | 1.46Å | 1.46Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C21 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.50Å | |
| C25 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C28 | sing | 1.43Å | 1.42Å | |
| C28 | N29 | trip | 1.14Å | 1.16Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C08 | O07 | 120.5° | 126.6° |
| C10 | C08 | N09 | 130.7° | 126.5° |
| C08 | C10 | H8 | 109.5° | 109.4° |
| C08 | C10 | H9 | 109.4° | 109.5° |
| C08 | C10 | H10 | 109.5° | 109.5° |
| O07 | C08 | N09 | 108.8° | 106.9° |
| C08 | O07 | N06 | 109.5° | 109.8° |
| C08 | N09 | C05 | 105.8° | 105.6° |
| O07 | N06 | C05 | 108.1° | 110.3° |
| N09 | C05 | N06 | 107.8° | 107.5° |
| N09 | C05 | C04 | 123.2° | 126.2° |
| N06 | C05 | C04 | 129.1° | 126.3° |
| C05 | C04 | C03 | 117.4° | 109.4° |
| C05 | C04 | H6 | 107.4° | 109.4° |
| C05 | C04 | H7 | 107.4° | 109.5° |
| C04 | C03 | N02 | 122.6° | 109.4° |
| C04 | C03 | H4 | 106.1° | 109.5° |
| C04 | C03 | H5 | 106.1° | 109.5° |
| C03 | C04 | H6 | 107.5° | 109.5° |
| C03 | C04 | H7 | 107.5° | 109.5° |
| C03 | N02 | C11 | 119.2° | 120.0° |
| C03 | N02 | C01 | 119.2° | 120.0° |
| N02 | C03 | H4 | 106.1° | 109.4° |
| N02 | C03 | H5 | 106.1° | 109.4° |
| C14 | C13 | C11 | 122.2° | 109.5° |
| C13 | C14 | C15 | 115.3° | 119.9° |
| C13 | C14 | C19 | 132.1° | 119.9° |
| C14 | C13 | H11 | 106.2° | 109.4° |
| C14 | C13 | H12 | 106.2° | 109.5° |
| C13 | C11 | N02 | 125.4° | 120.0° |
| C13 | C11 | O12 | 118.1° | 120.0° |
| C11 | C13 | H11 | 106.2° | 109.4° |
| C11 | C13 | H12 | 106.2° | 109.5° |
| C16 | C15 | C14 | 125.3° | 120.1° |
| C15 | C16 | C17 | 121.0° | 119.9° |
| C16 | C15 | H13 | 117.4° | 119.9° |
| C15 | C16 | H14 | 119.5° | 120.1° |
| C15 | C14 | C19 | 112.6° | 120.2° |
| C14 | C15 | H13 | 117.3° | 120.0° |
| C16 | C17 | O20 | 120.1° | 120.1° |
| C16 | C17 | C18 | 115.1° | 119.9° |
| C17 | C16 | H14 | 119.5° | 120.0° |
| C14 | C19 | C18 | 123.3° | 120.0° |
| C14 | C19 | H16 | 118.3° | 120.0° |
| O20 | C17 | C18 | 124.8° | 120.1° |
| C17 | O20 | C21 | 126.6° | 118.0° |
| C17 | C18 | C19 | 122.6° | 120.0° |
| C17 | C18 | H15 | 118.7° | 120.0° |
| C19 | C18 | H15 | 118.7° | 120.0° |
| C18 | C19 | H16 | 118.3° | 120.0° |
| O20 | C21 | C26 | 122.4° | 119.9° |
| O20 | C21 | C22 | 118.9° | 119.9° |
| C11 | N02 | C01 | 121.6° | 120.0° |
| N02 | C11 | O12 | 116.5° | 120.1° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.4° | 109.4° |
| C26 | C21 | C22 | 118.7° | 120.2° |
| C21 | C26 | C25 | 123.0° | 120.1° |
| C21 | C26 | H19 | 118.5° | 120.0° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H17 | 120.1° | 120.0° |
| C26 | C25 | C27 | 123.3° | 120.0° |
| C26 | C25 | C24 | 115.8° | 119.9° |
| C25 | C26 | H19 | 118.5° | 119.9° |
| C22 | C23 | C24 | 119.7° | 119.9° |
| C23 | C22 | H17 | 120.1° | 119.9° |
| C22 | C23 | H18 | 120.1° | 120.1° |
| C27 | C25 | C24 | 120.9° | 120.1° |
| C25 | C27 | H20 | 109.5° | 109.4° |
| C25 | C27 | H21 | 109.5° | 109.5° |
| C25 | C27 | H22 | 109.5° | 109.5° |
| C25 | C24 | C23 | 123.0° | 119.8° |
| C25 | C24 | C28 | 120.3° | 120.0° |
| C23 | C24 | C28 | 116.6° | 120.1° |
| C24 | C23 | H18 | 120.1° | 120.1° |
| C24 | C28 | N29 | 179.4° | 179.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.4° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.4° |
| H20 | C27 | H22 | 109.4° | 109.4° |
| H21 | C27 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C08 | O07 | N09 | 180.0° | 179.9° |
| C10 | C08 | O07 | N06 | 180.0° | 180.0° |
| C10 | C08 | N09 | C05 | 179.8° | 179.9° |
| C08 | C10 | H8 | H9 | 120.0° | 120.0° |
| C08 | C10 | H8 | H10 | 120.0° | 120.0° |
| C08 | C10 | H9 | H10 | 120.0° | 120.0° |
| O07 | C08 | N09 | C05 | 0.2° | 0.2° |
| C08 | O07 | N06 | C05 | 0.2° | 0.1° |
| O07 | C08 | C10 | H8 | 0.0° | 0.0° |
| O07 | C08 | C10 | H9 | 120.0° | 120.0° |
| O07 | C08 | C10 | H10 | 120.0° | 120.0° |
| N09 | C08 | O07 | N06 | 0.0° | 0.0° |
| C08 | N09 | C05 | N06 | 0.3° | 0.2° |
| C08 | N09 | C05 | C04 | 179.6° | 180.0° |
| N09 | C08 | C10 | H8 | 180.0° | 180.0° |
| N09 | C08 | C10 | H9 | 60.0° | 60.0° |
| N09 | C08 | C10 | H10 | 60.0° | 60.1° |
| O07 | N06 | C05 | N09 | 0.3° | 0.2° |
| O07 | N06 | C05 | C04 | 179.6° | 180.0° |
| N09 | C05 | N06 | C04 | 179.2° | 179.8° |
| N09 | C05 | C04 | C03 | 37.8° | 90.3° |
| N09 | C05 | C04 | H6 | 159.0° | 149.7° |
| N09 | C05 | C04 | H7 | 83.3° | 29.7° |
| N06 | C05 | C04 | C03 | 141.3° | 90.0° |
| N06 | C05 | C04 | H6 | 20.2° | 30.0° |
| N06 | C05 | C04 | H7 | 97.5° | 150.0° |
| C05 | C04 | C03 | H6 | 121.1° | 119.9° |
| C05 | C04 | C03 | H7 | 121.1° | 120.0° |
| C05 | C04 | C03 | N02 | 120.3° | 180.0° |
| C05 | C04 | C03 | H4 | 117.9° | 60.0° |
| C05 | C04 | C03 | H5 | 1.5° | 60.1° |
| C05 | C04 | H6 | H7 | 116.4° | 120.0° |
| C04 | C03 | N02 | H4 | 121.8° | 120.0° |
| C04 | C03 | N02 | H5 | 121.8° | 120.0° |
| C04 | C03 | N02 | C11 | 58.8° | 90.0° |
| C04 | C03 | N02 | C01 | 122.0° | 90.0° |
| C04 | C03 | H4 | H5 | 114.1° | 120.1° |
| C03 | C04 | H6 | H7 | 116.5° | 120.1° |
| C03 | N02 | C11 | C13 | 0.2° | 180.0° |
| C03 | N02 | C11 | C01 | 179.2° | 180.0° |
| C03 | N02 | C11 | O12 | 179.6° | 0.0° |
| C03 | N02 | C01 | H1 | 180.0° | 90.0° |
| C03 | N02 | C01 | H2 | 60.0° | 150.0° |
| C03 | N02 | C01 | H3 | 60.0° | 30.0° |
| N02 | C03 | H4 | H5 | 114.0° | 120.0° |
| N02 | C03 | C04 | H6 | 0.8° | 60.1° |
| N02 | C03 | C04 | H7 | 118.6° | 60.0° |
| C14 | C13 | C11 | H11 | 121.8° | 119.9° |
| C14 | C13 | C11 | H12 | 121.8° | 120.0° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | C19 | 179.4° | 179.7° |
| C13 | C14 | C19 | C18 | 179.6° | 179.8° |
| C14 | C13 | C11 | N02 | 162.1° | 180.0° |
| C14 | C13 | C11 | O12 | 18.1° | 0.0° |
| C14 | C13 | H11 | H12 | 114.3° | 120.0° |
| C13 | C14 | C15 | H13 | 0.3° | 0.0° |
| C13 | C14 | C19 | H16 | 0.4° | 0.0° |
| C11 | C13 | C14 | C15 | 95.3° | 89.8° |
| C11 | C13 | C14 | C19 | 85.5° | 90.0° |
| C13 | C11 | N02 | O12 | 179.8° | 180.0° |
| C13 | C11 | N02 | C01 | 179.4° | 0.1° |
| C11 | C13 | H11 | H12 | 114.2° | 120.0° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.2° |
| C15 | C16 | C17 | O20 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | C18 | 0.4° | 0.5° |
| C15 | C14 | C13 | H11 | 142.9° | 150.3° |
| C15 | C14 | C13 | H12 | 26.4° | 30.3° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| C15 | C14 | C19 | H16 | 179.6° | 179.7° |
| C16 | C17 | O20 | C18 | 179.7° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C16 | C17 | O20 | C21 | 107.8° | 0.5° |
| C17 | C16 | C15 | H13 | 179.9° | 180.0° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | H16 | 180.0° | 179.8° |
| C19 | C14 | C13 | H11 | 36.3° | 30.0° |
| C19 | C14 | C13 | H12 | 152.8° | 150.0° |
| C19 | C14 | C15 | H13 | 179.7° | 179.8° |
| C14 | C19 | C18 | H15 | 179.9° | 179.8° |
| O20 | C17 | C18 | C19 | 179.9° | 179.8° |
| C17 | O20 | C21 | C26 | 171.4° | 90.3° |
| C17 | O20 | C21 | C22 | 8.5° | 90.0° |
| O20 | C17 | C16 | H14 | 0.1° | 0.1° |
| O20 | C17 | C18 | H15 | 0.1° | 0.2° |
| C17 | C18 | C19 | H15 | 180.0° | 179.6° |
| C18 | C17 | O20 | C21 | 72.5° | 179.6° |
| C18 | C17 | C16 | H14 | 179.9° | 179.9° |
| C17 | C18 | C19 | H16 | 179.9° | 179.7° |
| O20 | C21 | C26 | C22 | 179.9° | 179.7° |
| O20 | C21 | C26 | C25 | 179.9° | 179.7° |
| O20 | C21 | C22 | C23 | 179.9° | 179.7° |
| O20 | C21 | C22 | H17 | 0.1° | 0.3° |
| O20 | C21 | C26 | H19 | 0.2° | 0.3° |
| C11 | N02 | C01 | H1 | 0.7° | 90.1° |
| C11 | N02 | C01 | H2 | 120.8° | 30.0° |
| C11 | N02 | C01 | H3 | 119.2° | 150.0° |
| C11 | N02 | C03 | H4 | 179.4° | 30.0° |
| C11 | N02 | C03 | H5 | 63.1° | 150.0° |
| N02 | C11 | C13 | H11 | 40.3° | 60.1° |
| N02 | C11 | C13 | H12 | 76.2° | 60.0° |
| C01 | N02 | C11 | O12 | 0.4° | 180.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 119.9° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H4 | 0.1° | 150.0° |
| C01 | N02 | C03 | H5 | 116.2° | 30.0° |
| O12 | C11 | C13 | H11 | 139.9° | 120.0° |
| O12 | C11 | C13 | H12 | 103.7° | 120.0° |
| C21 | C26 | C25 | H19 | 180.0° | 180.0° |
| C26 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C26 | C25 | C27 | 179.9° | 180.0° |
| C21 | C26 | C25 | C24 | 0.2° | 0.0° |
| C26 | C21 | C22 | H17 | 179.8° | 180.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.0° |
| C21 | C22 | C23 | H17 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H18 | 180.0° | 179.9° |
| C22 | C21 | C26 | H19 | 179.7° | 180.0° |
| C26 | C25 | C27 | C24 | 179.9° | 179.9° |
| C26 | C25 | C24 | C23 | 0.0° | 0.1° |
| C26 | C25 | C24 | C28 | 179.8° | 180.0° |
| C26 | C25 | C27 | H20 | 90.0° | 90.0° |
| C26 | C25 | C27 | H21 | 150.0° | 29.9° |
| C26 | C25 | C27 | H22 | 30.0° | 150.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | H18 | 180.0° | 179.9° |
| C22 | C23 | C24 | C28 | 179.9° | 180.0° |
| C27 | C25 | C24 | C23 | 179.9° | 180.0° |
| C27 | C25 | C24 | C28 | 0.1° | 0.1° |
| C27 | C25 | C26 | H19 | 0.1° | 0.0° |
| C25 | C27 | H20 | H21 | 120.0° | 120.0° |
| C25 | C27 | H20 | H22 | 120.0° | 120.0° |
| C25 | C27 | H21 | H22 | 120.0° | 120.1° |
| C25 | C24 | C23 | C28 | 179.8° | 179.9° |
| C25 | C24 | C28 | N29 | 172.0° | 113.7° |
| C25 | C24 | C23 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | H19 | 179.8° | 179.9° |
| C24 | C25 | C27 | H20 | 90.0° | 90.0° |
| C24 | C25 | C27 | H21 | 30.0° | 150.0° |
| C24 | C25 | C27 | H22 | 150.0° | 29.9° |
| C23 | C24 | C28 | N29 | 7.8° | 66.4° |
| C24 | C23 | C22 | H17 | 180.0° | 180.0° |
| C28 | C24 | C23 | H18 | 0.1° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H6 | 121.0° | 59.9° |
| H4 | C03 | C04 | H7 | 3.2° | 179.9° |
| H5 | C03 | C04 | H6 | 122.7° | 180.0° |
| H5 | C03 | C04 | H7 | 119.6° | 59.9° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| H13 | C15 | C16 | H14 | 0.1° | 0.0° |
| H15 | C18 | C19 | H16 | 0.1° | 0.1° |
| H17 | C22 | C23 | H18 | 0.0° | 0.1° |
| H20 | C27 | H21 | H22 | 119.9° | 119.9° |
