M2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O22 | sing | 1.43Å | 1.43Å | |
| O22 | C18 | sing | 1.36Å | 1.37Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C19 | sing | 1.51Å | 1.52Å | |
| C12 | N13 | sing | 1.47Å | 1.51Å | |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N13 | sing | 1.47Å | 1.49Å | |
| C19 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.49Å | |
| C10 | C2 | sing | 1.51Å | 1.49Å | |
| C16 | C3 | sing | 1.48Å | 1.48Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O20 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.37Å | 1.38Å | |
| C2 | N1 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | sing | 1.41Å | 1.41Å | |
| C9 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C6 | sing | 1.35Å | 1.41Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | doub | 1.36Å | 1.34Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C5 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H41 | sing | 1.08Å | 1.08Å | |
| C17 | H42 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.09Å | 1.10Å | |
| C21 | H44 | sing | 1.09Å | 1.10Å | |
| C21 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H50 | sing | 1.09Å | 1.10Å | |
| C24 | H51 | sing | 1.09Å | 1.10Å | |
| C24 | H49 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| N13 | H37 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | O22 | C18 | 117.7° | 117.0° |
| O22 | C23 | H46 | 109.5° | 109.5° |
| O22 | C23 | H47 | 109.5° | 109.5° |
| O22 | C23 | H48 | 109.5° | 109.4° |
| O22 | C18 | C17 | 123.3° | 120.0° |
| O22 | C18 | C19 | 115.0° | 120.0° |
| C17 | C18 | C19 | 121.7° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C18 | C17 | H42 | 119.9° | 120.0° |
| C18 | C19 | C12 | 121.1° | 119.9° |
| C18 | C19 | C11 | 117.1° | 120.2° |
| C19 | C12 | N13 | 113.8° | 109.5° |
| C12 | C19 | C11 | 121.8° | 119.9° |
| C19 | C12 | H36 | 108.4° | 109.5° |
| C19 | C12 | H35 | 108.4° | 109.5° |
| C12 | N13 | C24 | 111.6° | 109.5° |
| C12 | N13 | C14 | 112.4° | 109.5° |
| N13 | C12 | H36 | 108.4° | 109.5° |
| N13 | C12 | H35 | 108.4° | 109.4° |
| C12 | N13 | H37 | 107.2° | 109.5° |
| C17 | C16 | C3 | 119.4° | 120.1° |
| C17 | C16 | C15 | 119.7° | 119.9° |
| C16 | C17 | H42 | 120.0° | 120.1° |
| C24 | N13 | C14 | 110.5° | 109.5° |
| N13 | C24 | H50 | 109.5° | 109.5° |
| N13 | C24 | H51 | 109.5° | 109.5° |
| N13 | C24 | H49 | 109.5° | 109.5° |
| C24 | N13 | H37 | 107.4° | 109.5° |
| C19 | C11 | C15 | 121.7° | 120.1° |
| C19 | C11 | O20 | 115.2° | 119.9° |
| N13 | C14 | H40 | 109.5° | 109.6° |
| N13 | C14 | H38 | 109.5° | 109.5° |
| N13 | C14 | H39 | 109.4° | 109.5° |
| C14 | N13 | H37 | 107.4° | 109.4° |
| C10 | C2 | C3 | 123.9° | 119.7° |
| C10 | C2 | N1 | 116.8° | 119.7° |
| C2 | C10 | H32 | 109.5° | 109.5° |
| C2 | C10 | H33 | 109.5° | 109.5° |
| C2 | C10 | H34 | 109.4° | 109.5° |
| C3 | C16 | C15 | 120.8° | 120.0° |
| C16 | C3 | C2 | 123.9° | 120.1° |
| C16 | C3 | C4 | 117.4° | 120.2° |
| C16 | C15 | C11 | 119.7° | 119.9° |
| C16 | C15 | H41 | 120.2° | 120.1° |
| C15 | C11 | O20 | 123.1° | 120.0° |
| C11 | C15 | H41 | 120.1° | 120.0° |
| C11 | O20 | C21 | 117.1° | 117.0° |
| C3 | C2 | N1 | 119.3° | 120.6° |
| C2 | C3 | C4 | 118.5° | 119.7° |
| C2 | N1 | C9 | 120.4° | 119.6° |
| C2 | N1 | C6 | 122.7° | 120.9° |
| C3 | C4 | C5 | 123.4° | 119.2° |
| C3 | C4 | H25 | 118.3° | 120.4° |
| C9 | N1 | C6 | 116.8° | 119.6° |
| N1 | C9 | H30 | 109.5° | 109.5° |
| N1 | C9 | H31 | 109.5° | 109.5° |
| N1 | C9 | H29 | 109.5° | 109.4° |
| N1 | C6 | C5 | 116.1° | 120.3° |
| N1 | C6 | O7 | 120.0° | 119.9° |
| O20 | C21 | H43 | 109.5° | 109.5° |
| O20 | C21 | H44 | 109.5° | 109.4° |
| O20 | C21 | H45 | 109.5° | 109.5° |
| C4 | C5 | C6 | 119.9° | 119.4° |
| C4 | C5 | C8 | 122.2° | 120.2° |
| C5 | C4 | H25 | 118.3° | 120.5° |
| C5 | C6 | O7 | 123.9° | 119.8° |
| C6 | C5 | C8 | 117.8° | 120.3° |
| C5 | C8 | H28 | 109.5° | 109.5° |
| C5 | C8 | H26 | 109.4° | 109.4° |
| C5 | C8 | H27 | 109.5° | 109.5° |
| H28 | C8 | H26 | 109.4° | 109.5° |
| H28 | C8 | H27 | 109.4° | 109.5° |
| H26 | C8 | H27 | 109.5° | 109.5° |
| H32 | C10 | H33 | 109.4° | 109.4° |
| H32 | C10 | H34 | 109.5° | 109.4° |
| H33 | C10 | H34 | 109.5° | 109.5° |
| H43 | C21 | H44 | 109.5° | 109.4° |
| H43 | C21 | H45 | 109.4° | 109.5° |
| H44 | C21 | H45 | 109.5° | 109.5° |
| H50 | C24 | H51 | 109.5° | 109.4° |
| H50 | C24 | H49 | 109.5° | 109.4° |
| H51 | C24 | H49 | 109.5° | 109.4° |
| H36 | C12 | H35 | 109.5° | 109.4° |
| H40 | C14 | H38 | 109.5° | 109.4° |
| H40 | C14 | H39 | 109.5° | 109.5° |
| H38 | C14 | H39 | 109.5° | 109.4° |
| H46 | C23 | H47 | 109.5° | 109.5° |
| H46 | C23 | H48 | 109.5° | 109.5° |
| H47 | C23 | H48 | 109.4° | 109.5° |
| H30 | C9 | H31 | 109.5° | 109.6° |
| H30 | C9 | H29 | 109.5° | 109.4° |
| H31 | C9 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | O22 | C18 | C17 | 16.4° | 0.0° |
| C23 | O22 | C18 | C19 | 163.1° | 179.7° |
| O22 | C23 | H46 | H47 | 120.0° | 120.0° |
| O22 | C23 | H46 | H48 | 120.0° | 120.0° |
| O22 | C23 | H47 | H48 | 120.0° | 120.0° |
| O22 | C18 | C17 | C19 | 179.5° | 179.7° |
| O22 | C18 | C19 | C12 | 0.1° | 0.0° |
| O22 | C18 | C17 | C16 | 177.4° | 180.0° |
| O22 | C18 | C19 | C11 | 178.9° | 179.9° |
| O22 | C18 | C17 | H42 | 2.6° | 0.0° |
| C18 | O22 | C23 | H46 | 180.0° | 180.0° |
| C18 | O22 | C23 | H47 | 60.0° | 60.0° |
| C18 | O22 | C23 | H48 | 60.0° | 60.0° |
| C17 | C18 | C19 | C12 | 179.6° | 179.8° |
| C18 | C17 | C16 | H42 | 180.0° | 180.0° |
| C17 | C18 | C19 | C11 | 0.6° | 0.2° |
| C18 | C17 | C16 | C3 | 179.7° | 180.0° |
| C18 | C17 | C16 | C15 | 3.2° | 0.0° |
| C18 | C19 | C12 | C11 | 179.0° | 179.9° |
| C18 | C19 | C12 | N13 | 69.9° | 90.0° |
| C19 | C18 | C17 | C16 | 2.1° | 0.2° |
| C18 | C19 | C11 | C15 | 0.4° | 0.1° |
| C18 | C19 | C11 | O20 | 178.3° | 180.0° |
| C19 | C18 | C17 | H42 | 177.9° | 179.8° |
| C18 | C19 | C12 | H36 | 169.4° | 150.0° |
| C18 | C19 | C12 | H35 | 50.7° | 30.0° |
| C19 | C12 | N13 | H36 | 120.7° | 120.0° |
| C19 | C12 | N13 | H35 | 120.6° | 120.0° |
| C19 | C12 | N13 | C24 | 168.3° | 175.0° |
| C19 | C12 | N13 | C14 | 43.5° | 65.0° |
| C12 | C19 | C11 | C15 | 179.4° | 180.0° |
| C12 | C19 | C11 | O20 | 2.7° | 0.1° |
| C19 | C12 | H36 | H35 | 118.0° | 120.0° |
| C19 | C12 | N13 | H37 | 74.4° | 55.0° |
| C12 | N13 | C24 | C14 | 125.9° | 120.0° |
| C12 | N13 | C24 | H37 | 117.3° | 120.0° |
| N13 | C12 | C19 | C11 | 109.0° | 90.1° |
| C12 | N13 | C14 | H37 | 117.7° | 120.0° |
| C12 | N13 | C24 | H50 | 180.0° | 60.0° |
| C12 | N13 | C24 | H51 | 60.0° | 180.0° |
| C12 | N13 | C24 | H49 | 60.0° | 60.0° |
| N13 | C12 | H36 | H35 | 118.0° | 120.0° |
| C12 | N13 | C14 | H40 | 180.0° | 60.0° |
| C12 | N13 | C14 | H38 | 60.0° | 60.1° |
| C12 | N13 | C14 | H39 | 60.0° | 180.0° |
| C17 | C16 | C3 | C15 | 176.5° | 180.0° |
| C17 | C16 | C15 | C11 | 2.9° | 0.3° |
| C17 | C16 | C3 | C2 | 122.5° | 115.0° |
| C17 | C16 | C3 | C4 | 51.8° | 65.0° |
| C17 | C16 | C15 | H41 | 177.1° | 180.0° |
| C24 | N13 | C14 | H37 | 116.9° | 120.0° |
| N13 | C24 | H50 | H51 | 120.0° | 120.1° |
| N13 | C24 | H50 | H49 | 120.0° | 120.0° |
| N13 | C24 | H51 | H49 | 120.0° | 120.0° |
| C24 | N13 | C12 | H36 | 47.6° | 65.0° |
| C24 | N13 | C12 | H35 | 71.1° | 55.0° |
| C24 | N13 | C14 | H40 | 54.6° | 180.0° |
| C24 | N13 | C14 | H38 | 174.6° | 60.0° |
| C24 | N13 | C14 | H39 | 65.4° | 59.9° |
| C19 | C11 | C15 | C16 | 1.6° | 0.3° |
| C19 | C11 | C15 | O20 | 177.7° | 179.9° |
| C19 | C11 | O20 | C21 | 165.3° | 180.0° |
| C19 | C11 | C15 | H41 | 178.4° | 180.0° |
| C11 | C19 | C12 | H36 | 11.6° | 30.0° |
| C11 | C19 | C12 | H35 | 130.4° | 149.9° |
| C14 | N13 | C24 | H50 | 54.2° | 180.0° |
| C14 | N13 | C24 | H51 | 65.8° | 60.0° |
| C14 | N13 | C24 | H49 | 174.1° | 60.0° |
| C14 | N13 | C12 | H36 | 77.2° | 55.1° |
| C14 | N13 | C12 | H35 | 164.1° | 175.0° |
| N13 | C14 | H40 | H38 | 120.0° | 120.0° |
| N13 | C14 | H40 | H39 | 120.0° | 120.1° |
| N13 | C14 | H38 | H39 | 120.0° | 120.0° |
| C10 | C2 | C3 | C16 | 3.4° | 0.0° |
| C10 | C2 | C3 | N1 | 179.9° | 180.0° |
| C10 | C2 | C3 | C4 | 177.7° | 180.0° |
| C10 | C2 | N1 | C9 | 1.0° | 0.2° |
| C10 | C2 | N1 | C6 | 177.4° | 180.0° |
| C2 | C10 | H32 | H33 | 120.0° | 120.0° |
| C2 | C10 | H32 | H34 | 120.0° | 120.0° |
| C2 | C10 | H33 | H34 | 120.0° | 120.0° |
| C3 | C16 | C15 | C11 | 179.4° | 179.7° |
| C16 | C3 | C2 | C4 | 174.3° | 180.0° |
| C16 | C3 | C2 | N1 | 176.5° | 180.0° |
| C16 | C3 | C4 | C5 | 177.3° | 180.0° |
| C16 | C3 | C4 | H25 | 2.7° | 0.0° |
| C3 | C16 | C15 | H41 | 0.6° | 0.0° |
| C3 | C16 | C17 | H42 | 0.3° | 0.0° |
| C16 | C15 | C11 | H41 | 180.0° | 179.7° |
| C16 | C15 | C11 | O20 | 179.2° | 179.8° |
| C15 | C16 | C3 | C2 | 54.0° | 65.0° |
| C15 | C16 | C3 | C4 | 131.7° | 115.0° |
| C15 | C16 | C17 | H42 | 176.8° | 180.0° |
| C15 | C11 | O20 | C21 | 12.5° | 0.1° |
| O20 | C11 | C15 | H41 | 0.8° | 0.1° |
| C11 | O20 | C21 | H43 | 180.0° | 180.0° |
| C11 | O20 | C21 | H44 | 60.0° | 60.0° |
| C11 | O20 | C21 | H45 | 60.0° | 59.9° |
| C3 | C2 | N1 | C9 | 179.1° | 179.8° |
| C3 | C2 | N1 | C6 | 2.4° | 0.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.1° |
| C2 | C3 | C4 | H25 | 177.4° | 180.0° |
| C3 | C2 | C10 | H32 | 180.0° | 90.0° |
| C3 | C2 | C10 | H33 | 60.0° | 150.0° |
| C3 | C2 | C10 | H34 | 60.0° | 30.0° |
| N1 | C2 | C3 | C4 | 2.2° | 0.0° |
| C2 | N1 | C9 | C6 | 178.5° | 179.8° |
| C2 | N1 | C6 | C5 | 2.7° | 0.0° |
| C2 | N1 | C6 | O7 | 178.3° | 180.0° |
| N1 | C2 | C10 | H32 | 0.1° | 90.0° |
| N1 | C2 | C10 | H33 | 119.9° | 30.0° |
| N1 | C2 | C10 | H34 | 120.1° | 150.0° |
| C2 | N1 | C9 | H30 | 180.0° | 179.7° |
| C2 | N1 | C9 | H31 | 60.0° | 60.1° |
| C2 | N1 | C9 | H29 | 60.0° | 59.8° |
| C3 | C4 | C5 | H25 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 3.0° | 0.1° |
| C3 | C4 | C5 | C8 | 179.7° | 180.0° |
| C9 | N1 | C6 | C5 | 178.8° | 179.8° |
| C9 | N1 | C6 | O7 | 0.1° | 0.2° |
| N1 | C9 | H30 | H31 | 120.0° | 120.1° |
| N1 | C9 | H30 | H29 | 120.0° | 119.9° |
| N1 | C9 | H31 | H29 | 120.0° | 119.9° |
| N1 | C6 | C5 | C4 | 3.0° | 0.0° |
| N1 | C6 | C5 | O7 | 178.9° | 180.0° |
| N1 | C6 | C5 | C8 | 179.6° | 180.0° |
| C6 | N1 | C9 | H30 | 1.5° | 0.1° |
| C6 | N1 | C9 | H31 | 118.5° | 120.0° |
| C6 | N1 | C9 | H29 | 121.5° | 120.0° |
| O20 | C21 | H43 | H44 | 120.0° | 120.0° |
| O20 | C21 | H43 | H45 | 120.0° | 120.1° |
| O20 | C21 | H44 | H45 | 120.0° | 120.0° |
| C4 | C5 | C6 | C8 | 177.4° | 179.9° |
| C4 | C5 | C6 | O7 | 178.2° | 179.9° |
| C4 | C5 | C8 | H28 | 180.0° | 90.1° |
| C4 | C5 | C8 | H26 | 60.0° | 150.0° |
| C4 | C5 | C8 | H27 | 60.0° | 30.0° |
| C6 | C5 | C4 | H25 | 177.0° | 180.0° |
| C6 | C5 | C8 | H28 | 2.7° | 90.0° |
| C6 | C5 | C8 | H26 | 122.7° | 30.0° |
| C6 | C5 | C8 | H27 | 117.3° | 150.0° |
| O7 | C6 | C5 | C8 | 0.8° | 0.0° |
| C8 | C5 | C4 | H25 | 0.3° | 0.0° |
| C5 | C8 | H28 | H26 | 120.0° | 119.9° |
| C5 | C8 | H28 | H27 | 120.0° | 120.1° |
| C5 | C8 | H26 | H27 | 120.0° | 120.0° |
| H28 | C8 | H26 | H27 | 120.0° | 120.0° |
| H32 | C10 | H33 | H34 | 120.0° | 119.9° |
| H43 | C21 | H44 | H45 | 120.0° | 120.0° |
| H50 | C24 | H51 | H49 | 120.0° | 119.9° |
| H50 | C24 | N13 | H37 | 62.7° | 60.0° |
| H51 | C24 | N13 | H37 | 177.3° | 60.0° |
| H49 | C24 | N13 | H37 | 57.3° | 180.0° |
| H36 | C12 | N13 | H37 | 165.0° | 175.0° |
| H35 | C12 | N13 | H37 | 46.3° | 65.0° |
| H40 | C14 | H38 | H39 | 120.0° | 120.0° |
| H40 | C14 | N13 | H37 | 62.3° | 60.0° |
| H38 | C14 | N13 | H37 | 57.7° | 180.0° |
| H39 | C14 | N13 | H37 | 177.7° | 60.0° |
| H46 | C23 | H47 | H48 | 120.0° | 120.0° |
| H30 | C9 | H31 | H29 | 120.0° | 120.0° |
