0MO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | sing | 1.34Å | 1.34Å | |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| O1 | C4 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N2 | C14 | sing | 1.34Å | 1.32Å | |
| O2 | C6 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | N2 | sing | 1.47Å | 1.43Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C13 | N1 | sing | 1.47Å | 1.46Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | H41 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C14 | N2 | 110.1° | 113.9° |
| C14 | N1 | C13 | 110.9° | 109.2° |
| N1 | C14 | O3 | 127.7° | 123.1° |
| C14 | N1 | H41 | 124.5° | 125.4° |
| C5 | O1 | C4 | 120.8° | 117.0° |
| O1 | C5 | C15 | 119.2° | 120.1° |
| O1 | C5 | C6 | 122.5° | 120.1° |
| O1 | C4 | C3 | 111.6° | 109.5° |
| O1 | C4 | H4 | 108.8° | 109.5° |
| O1 | C4 | H4A | 108.8° | 109.5° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C1 | C2 | H2A | 108.8° | 109.4° |
| C2 | C3 | C4 | 111.1° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C3 | C2 | H2A | 108.8° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.4° |
| C2 | C3 | H3A | 108.9° | 109.5° |
| C14 | N2 | C12 | 112.9° | 109.2° |
| N2 | C14 | O3 | 122.2° | 123.1° |
| C14 | N2 | HN2 | 123.5° | 125.4° |
| O2 | C6 | C5 | 119.4° | 120.1° |
| O2 | C6 | C8 | 121.4° | 120.0° |
| C6 | O2 | C7 | 122.1° | 117.0° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C4 | C3 | H3A | 108.9° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C3 | C4 | H4A | 108.8° | 109.4° |
| C15 | C5 | C6 | 118.3° | 119.8° |
| C5 | C15 | C10 | 120.5° | 120.0° |
| C5 | C15 | H15 | 119.7° | 120.0° |
| C5 | C6 | C8 | 119.2° | 119.9° |
| C6 | C8 | C9 | 120.1° | 120.0° |
| C6 | C8 | H8 | 119.9° | 120.0° |
| O2 | C7 | H7 | 109.5° | 109.4° |
| O2 | C7 | H7A | 109.5° | 109.5° |
| O2 | C7 | H7B | 109.5° | 109.5° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C9 | C10 | C11 | 122.5° | 119.9° |
| C9 | C10 | C15 | 121.6° | 120.1° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C10 | C11 | C12 | 116.2° | 109.5° |
| C11 | C10 | C15 | 115.8° | 119.9° |
| C10 | C11 | H11 | 107.3° | 109.5° |
| C10 | C11 | H11A | 107.3° | 109.5° |
| C11 | C12 | N2 | 98.0° | 110.6° |
| C11 | C12 | C13 | 111.5° | 110.9° |
| C12 | C11 | H11 | 107.3° | 109.5° |
| C12 | C11 | H11A | 107.3° | 109.5° |
| C11 | C12 | H12 | 113.5° | 110.5° |
| N2 | C12 | C13 | 103.0° | 103.8° |
| C12 | N2 | HN2 | 123.5° | 125.4° |
| N2 | C12 | H12 | 120.9° | 110.5° |
| C12 | C13 | N1 | 103.0° | 103.9° |
| C13 | C12 | H12 | 109.2° | 110.3° |
| C12 | C13 | H13 | 111.7° | 110.5° |
| C12 | C13 | H22 | 111.7° | 110.5° |
| C13 | N1 | H41 | 124.5° | 125.4° |
| N1 | C13 | H13 | 111.7° | 110.6° |
| N1 | C13 | H22 | 111.7° | 110.5° |
| C10 | C15 | H15 | 119.7° | 120.0° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 110.1° | 109.5° |
| H3 | C3 | H3A | 110.0° | 109.5° |
| H4 | C4 | H4A | 110.2° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H11 | C11 | H11A | 111.6° | 109.4° |
| H13 | C13 | H22 | 107.1° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C14 | N2 | O3 | 178.8° | 179.9° |
| N1 | C14 | N2 | C12 | 1.2° | 0.4° |
| C14 | N1 | C13 | C12 | 2.5° | 0.1° |
| C14 | N1 | C13 | H41 | 180.0° | 179.8° |
| N1 | C14 | N2 | HN2 | 178.8° | 180.0° |
| C14 | N1 | C13 | H13 | 122.5° | 118.6° |
| C14 | N1 | C13 | H22 | 117.5° | 118.6° |
| O1 | C5 | C6 | O2 | 0.3° | 0.1° |
| C5 | O1 | C4 | C3 | 177.6° | 180.0° |
| O1 | C5 | C15 | C6 | 179.9° | 179.6° |
| O1 | C5 | C6 | C8 | 179.5° | 179.9° |
| O1 | C5 | C15 | C10 | 179.8° | 179.8° |
| C5 | O1 | C4 | H4 | 57.5° | 60.0° |
| C5 | O1 | C4 | H4A | 62.5° | 60.1° |
| O1 | C5 | C15 | H15 | 0.2° | 0.1° |
| O1 | C4 | C3 | C2 | 44.6° | 180.0° |
| O1 | C4 | C3 | H4 | 120.0° | 120.1° |
| O1 | C4 | C3 | H4A | 120.0° | 119.9° |
| C4 | O1 | C5 | C15 | 17.5° | 0.1° |
| C4 | O1 | C5 | C6 | 162.4° | 179.8° |
| O1 | C4 | C3 | H3 | 75.4° | 60.1° |
| O1 | C4 | C3 | H3A | 164.6° | 59.9° |
| O1 | C4 | H4 | H4A | 119.1° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 84.7° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | H2 | H2A | 119.2° | 120.0° |
| C1 | C2 | C3 | H3 | 155.3° | 60.0° |
| C1 | C2 | C3 | H3A | 35.3° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 119.9° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1A | 60.0° | 60.0° |
| C3 | C2 | C1 | H1B | 60.0° | 179.9° |
| C3 | C2 | H2 | H2A | 119.2° | 120.0° |
| C2 | C3 | H3 | H3A | 119.3° | 120.0° |
| C2 | C3 | C4 | H4 | 75.4° | 60.0° |
| C2 | C3 | C4 | H4A | 164.6° | 60.0° |
| C14 | N2 | C12 | C11 | 113.9° | 118.6° |
| C14 | N2 | C12 | HN2 | 180.0° | 179.6° |
| C14 | N2 | C12 | C13 | 0.4° | 0.4° |
| N2 | C14 | N1 | C13 | 2.4° | 0.2° |
| N2 | C14 | N1 | H41 | 177.6° | 180.0° |
| C14 | N2 | C12 | H12 | 122.5° | 118.7° |
| O2 | C6 | C5 | C15 | 179.8° | 179.7° |
| O2 | C6 | C5 | C8 | 179.2° | 180.0° |
| O2 | C6 | C8 | C9 | 179.7° | 180.0° |
| C6 | O2 | C7 | H7 | 180.0° | 180.0° |
| C6 | O2 | C7 | H7A | 60.0° | 60.0° |
| C6 | O2 | C7 | H7B | 60.0° | 60.0° |
| O2 | C6 | C8 | H8 | 0.3° | 0.0° |
| C4 | C3 | C2 | H2 | 35.3° | 60.0° |
| C4 | C3 | C2 | H2A | 155.4° | 60.0° |
| C4 | C3 | H3 | H3A | 119.4° | 120.0° |
| C3 | C4 | H4 | H4A | 119.1° | 119.9° |
| C15 | C5 | C6 | C8 | 0.6° | 0.3° |
| C5 | C15 | C10 | C9 | 0.5° | 0.5° |
| C5 | C15 | C10 | C11 | 177.7° | 179.7° |
| C5 | C15 | C10 | H15 | 180.0° | 179.7° |
| C5 | C6 | O2 | C7 | 166.4° | 180.0° |
| C5 | C6 | C8 | C9 | 1.1° | 0.0° |
| C6 | C5 | C15 | C10 | 0.3° | 0.6° |
| C5 | C6 | C8 | H8 | 178.9° | 180.0° |
| C6 | C5 | C15 | H15 | 179.7° | 179.8° |
| C8 | C6 | O2 | C7 | 14.4° | 0.0° |
| C6 | C8 | C9 | H8 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 1.3° | 0.0° |
| C6 | C8 | C9 | H9 | 178.7° | 180.0° |
| O2 | C7 | H7 | H7A | 120.0° | 120.0° |
| O2 | C7 | H7 | H7B | 120.0° | 119.9° |
| O2 | C7 | H7A | H7B | 120.0° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 177.9° | 180.0° |
| C8 | C9 | C10 | C15 | 0.9° | 0.3° |
| C9 | C10 | C11 | C15 | 177.2° | 179.7° |
| C9 | C10 | C11 | C12 | 74.6° | 90.0° |
| C10 | C9 | C8 | H8 | 178.7° | 180.0° |
| C9 | C10 | C11 | H11 | 45.4° | 150.0° |
| C9 | C10 | C11 | H11A | 165.4° | 30.1° |
| C9 | C10 | C15 | H15 | 179.6° | 179.8° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.1° |
| C10 | C11 | C12 | N2 | 139.0° | 66.5° |
| C10 | C11 | C12 | C13 | 113.5° | 179.0° |
| C11 | C10 | C9 | H9 | 2.0° | 0.0° |
| C10 | C11 | H11 | H11A | 117.2° | 120.0° |
| C10 | C11 | C12 | H12 | 10.3° | 56.3° |
| C11 | C10 | C15 | H15 | 2.4° | 0.0° |
| C11 | C12 | N2 | C13 | 114.3° | 119.0° |
| C11 | C12 | N2 | H12 | 123.6° | 122.7° |
| C11 | C12 | C13 | H12 | 126.3° | 122.8° |
| C11 | C12 | C13 | N1 | 102.4° | 118.5° |
| C12 | C11 | C10 | C15 | 108.2° | 89.7° |
| C11 | C12 | N2 | HN2 | 66.1° | 61.0° |
| C12 | C11 | H11 | H11A | 117.2° | 120.0° |
| C11 | C12 | C13 | H13 | 17.6° | 122.9° |
| C11 | C12 | C13 | H22 | 137.6° | 0.1° |
| N2 | C12 | C13 | H12 | 129.6° | 118.4° |
| N2 | C12 | C13 | N1 | 1.7° | 0.3° |
| C12 | N2 | C14 | O3 | 177.6° | 179.5° |
| N2 | C12 | C11 | H11 | 19.0° | 53.5° |
| N2 | C12 | C11 | H11A | 101.0° | 173.5° |
| N2 | C12 | C13 | H13 | 121.7° | 118.4° |
| N2 | C12 | C13 | H22 | 118.3° | 118.8° |
| C12 | C13 | N1 | H13 | 120.0° | 118.6° |
| C12 | C13 | N1 | H22 | 120.0° | 118.6° |
| C12 | C13 | N1 | H41 | 177.5° | 179.8° |
| C13 | C12 | N2 | HN2 | 179.6° | 180.0° |
| C13 | C12 | C11 | H11 | 126.4° | 61.1° |
| C13 | C12 | C11 | H11A | 6.4° | 58.9° |
| C12 | C13 | H13 | H22 | 122.6° | 122.7° |
| C13 | N1 | C14 | O3 | 176.3° | 179.7° |
| N1 | C13 | C12 | H12 | 131.3° | 118.7° |
| N1 | C13 | H13 | H22 | 122.6° | 122.8° |
| O3 | C14 | N1 | H41 | 3.7° | 0.2° |
| O3 | C14 | N2 | HN2 | 2.4° | 0.1° |
| C15 | C10 | C9 | H9 | 179.1° | 179.8° |
| C15 | C10 | C11 | H11 | 131.8° | 30.3° |
| C15 | C10 | C11 | H11A | 11.8° | 150.2° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 60.0° | 60.0° |
| H1 | C1 | C2 | H2A | 60.0° | NaN° |
| H1A | C1 | C2 | H2 | 60.0° | 180.0° |
| H1A | C1 | C2 | H2A | 180.0° | 60.1° |
| H1B | C1 | C2 | H2 | 180.0° | 59.9° |
| H1B | C1 | C2 | H2A | 60.0° | 60.0° |
| H41 | N1 | C13 | H13 | 57.5° | 61.6° |
| H41 | N1 | C13 | H22 | 62.5° | 61.2° |
| H2 | C2 | C3 | H3 | 84.7° | 180.0° |
| H2 | C2 | C3 | H3A | 155.3° | 60.0° |
| H2A | C2 | C3 | H3 | 35.3° | 60.0° |
| H2A | C2 | C3 | H3A | 84.7° | 180.0° |
| HN2 | N2 | C12 | H12 | 57.5° | 61.7° |
| H3 | C3 | C4 | H4 | 164.6° | 60.0° |
| H3 | C3 | C4 | H4A | 44.6° | 180.0° |
| H3A | C3 | C4 | H4 | 44.6° | 180.0° |
| H3A | C3 | C4 | H4A | 75.4° | 60.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 1.3° | 0.0° |
| H11 | C11 | C12 | H12 | 109.7° | 176.2° |
| H11A | C11 | C12 | H12 | 130.3° | 63.8° |
| H12 | C12 | C13 | H13 | 108.7° | 0.1° |
| H12 | C12 | C13 | H22 | 11.3° | 122.7° |
