MJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C9 | C2 | sing | 1.54Å | 1.53Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C7 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | N4 | sing | 1.34Å | 1.38Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| N4 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| N | C | sing | 1.47Å | 1.47Å | |
| C | C12 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| N | H22 | sing | 1.01Å | 1.00Å | |
| N | H23 | sing | 1.01Å | 1.00Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | N2 | 123.1° | 120.0° |
| O | C3 | C2 | 121.1° | 120.0° |
| C10 | C9 | C2 | 104.8° | 103.0° |
| C9 | C10 | C11 | 104.0° | 101.6° |
| C10 | C9 | H9 | 110.6° | 110.7° |
| C10 | C9 | H10 | 110.6° | 110.7° |
| C9 | C10 | H11 | 110.8° | 111.0° |
| C9 | C10 | H12 | 110.8° | 111.0° |
| C9 | C2 | C3 | 111.1° | 110.0° |
| C9 | C2 | N1 | 103.5° | 107.3° |
| C9 | C2 | H2 | 109.7° | 109.9° |
| C2 | C9 | H9 | 110.6° | 110.8° |
| C2 | C9 | H10 | 110.6° | 110.7° |
| N2 | C4 | C5 | 112.4° | 109.4° |
| C4 | N2 | C3 | 123.0° | 120.0° |
| C4 | N2 | H1 | 118.5° | 120.0° |
| N2 | C4 | H3 | 108.7° | 109.5° |
| N2 | C4 | H4 | 108.7° | 109.5° |
| C4 | C5 | C6 | 113.7° | 109.4° |
| C5 | C4 | H3 | 108.7° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C4 | C5 | H6 | 108.4° | 109.5° |
| C10 | C11 | N1 | 102.9° | 104.9° |
| C11 | C10 | H11 | 110.8° | 111.0° |
| C11 | C10 | H12 | 110.8° | 111.0° |
| C10 | C11 | H13 | 111.1° | 110.4° |
| C10 | C11 | H14 | 111.1° | 110.4° |
| N2 | C3 | C2 | 115.8° | 120.0° |
| C3 | N2 | H1 | 118.5° | 120.0° |
| C3 | C2 | N1 | 112.1° | 109.9° |
| C3 | C2 | H2 | 109.8° | 109.9° |
| C11 | N1 | C2 | 112.3° | 108.7° |
| C11 | N1 | C1 | 129.8° | 125.7° |
| N1 | C11 | H13 | 111.1° | 110.3° |
| N1 | C11 | H14 | 111.1° | 110.4° |
| C2 | N1 | C1 | 117.9° | 125.6° |
| N1 | C2 | H2 | 110.6° | 109.9° |
| C5 | C6 | C7 | 129.2° | 126.0° |
| C5 | C6 | N4 | 121.8° | 126.0° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| N1 | C1 | O1 | 121.3° | 120.0° |
| N1 | C1 | C | 118.9° | 120.0° |
| C6 | C7 | N3 | 106.8° | 106.8° |
| C7 | C6 | N4 | 109.0° | 108.0° |
| C6 | C7 | H7 | 126.6° | 126.6° |
| C7 | N3 | C8 | 107.0° | 107.2° |
| N3 | C7 | H7 | 126.6° | 126.5° |
| C7 | N3 | H26 | 126.5° | 126.4° |
| C6 | N4 | C8 | 105.3° | 109.2° |
| N3 | C8 | N4 | 111.9° | 108.7° |
| N3 | C8 | H8 | 124.1° | 125.6° |
| C8 | N3 | H26 | 126.5° | 126.4° |
| O1 | C1 | C | 119.8° | 120.0° |
| C1 | C | N | 109.0° | 109.5° |
| C1 | C | C12 | 113.1° | 109.5° |
| C1 | C | H25 | 108.2° | 109.5° |
| N4 | C8 | H8 | 124.1° | 125.6° |
| N | C | C12 | 109.4° | 109.5° |
| C | N | H22 | 109.5° | 111.0° |
| C | N | H23 | 109.5° | 111.0° |
| N | C | H25 | 108.9° | 109.5° |
| C | C12 | C13 | 114.0° | 109.5° |
| C | C12 | H15 | 108.3° | 109.5° |
| C | C12 | H16 | 108.3° | 109.5° |
| C12 | C | H25 | 108.1° | 109.4° |
| C17 | C18 | C13 | 120.8° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C18 | C17 | H20 | 119.9° | 120.0° |
| C17 | C18 | H21 | 119.6° | 120.0° |
| C18 | C13 | C12 | 120.8° | 120.0° |
| C18 | C13 | C14 | 118.4° | 120.0° |
| C13 | C18 | H21 | 119.6° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C17 | C16 | H19 | 120.1° | 120.0° |
| C16 | C17 | H20 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C13 | C12 | H15 | 108.3° | 109.4° |
| C13 | C12 | H16 | 108.3° | 109.5° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H17 | 119.6° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H18 | 119.9° | 119.9° |
| C15 | C16 | H19 | 120.1° | 120.0° |
| C15 | C14 | H17 | 119.6° | 120.0° |
| C14 | C15 | H18 | 119.9° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 110.7° |
| H11 | C10 | H12 | 109.5° | 110.9° |
| H13 | C11 | H14 | 109.5° | 110.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H22 | N | H23 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | C9 | 74.1° | 117.9° |
| O | C3 | N2 | C4 | 5.4° | 0.2° |
| O | C3 | N2 | C2 | 179.2° | 180.0° |
| O | C3 | C2 | N1 | 41.2° | 0.1° |
| O | C3 | N2 | H1 | 174.6° | 180.0° |
| O | C3 | C2 | H2 | 164.4° | 121.0° |
| C10 | C9 | C2 | H9 | 119.3° | 118.4° |
| C10 | C9 | C2 | H10 | 119.2° | 118.4° |
| C9 | C10 | C11 | H11 | 119.1° | 118.1° |
| C9 | C10 | C11 | H12 | 119.1° | 118.1° |
| C10 | C9 | C2 | C3 | 142.3° | 141.7° |
| C9 | C10 | C11 | N1 | 33.2° | 37.0° |
| C10 | C9 | C2 | N1 | 21.9° | 22.2° |
| C10 | C9 | C2 | H2 | 96.1° | 97.3° |
| C10 | C9 | H9 | H10 | 122.1° | 123.2° |
| C9 | C10 | H11 | H12 | 122.5° | 123.9° |
| C9 | C10 | C11 | H13 | 85.8° | 81.9° |
| C9 | C10 | C11 | H14 | 152.1° | 155.9° |
| C2 | C9 | C10 | C11 | 34.6° | 35.5° |
| C9 | C2 | C3 | N2 | 105.1° | 62.2° |
| C9 | C2 | C3 | N1 | 115.2° | 117.8° |
| C9 | C2 | C3 | H2 | 121.5° | 121.1° |
| C9 | C2 | N1 | C11 | 1.0° | 1.0° |
| C9 | C2 | N1 | H2 | 117.3° | 119.5° |
| C9 | C2 | N1 | C1 | 178.5° | 178.9° |
| C2 | C9 | H9 | H10 | 122.2° | 123.2° |
| C2 | C9 | C10 | H11 | 153.8° | 153.6° |
| C2 | C9 | C10 | H12 | 84.5° | 82.5° |
| N2 | C4 | C5 | H3 | 120.4° | 120.0° |
| N2 | C4 | C5 | H4 | 120.4° | 120.0° |
| C4 | N2 | C3 | H1 | 180.0° | 179.7° |
| C4 | N2 | C3 | C2 | 173.8° | 179.7° |
| N2 | C4 | C5 | C6 | 79.2° | 180.0° |
| N2 | C4 | H3 | H4 | 118.7° | 120.0° |
| N2 | C4 | C5 | H5 | 41.5° | 60.0° |
| N2 | C4 | C5 | H6 | 160.2° | 60.0° |
| C5 | C4 | N2 | C3 | 121.1° | 179.7° |
| C4 | C5 | C6 | H5 | 120.6° | 120.0° |
| C4 | C5 | C6 | H6 | 120.6° | 120.0° |
| C4 | C5 | C6 | C7 | 1.7° | 125.3° |
| C4 | C5 | C6 | N4 | 179.0° | 55.0° |
| C5 | C4 | N2 | H1 | 58.9° | 0.0° |
| C5 | C4 | H3 | H4 | 118.7° | 120.0° |
| C4 | C5 | H5 | H6 | 118.0° | 120.0° |
| C10 | C11 | N1 | H13 | 118.9° | 118.8° |
| C10 | C11 | N1 | H14 | 118.9° | 118.9° |
| C10 | C11 | N1 | C2 | 20.4° | 24.1° |
| C10 | C11 | N1 | C1 | 160.3° | 155.9° |
| C11 | C10 | C9 | H9 | 153.9° | 82.9° |
| C11 | C10 | C9 | H10 | 84.6° | 153.8° |
| C11 | C10 | H11 | H12 | 122.5° | 123.9° |
| C10 | C11 | H13 | H14 | 123.0° | 122.3° |
| N2 | C3 | C2 | N1 | 139.6° | 180.0° |
| N2 | C3 | C2 | H2 | 16.4° | 58.9° |
| C3 | N2 | C4 | H3 | 118.5° | 60.3° |
| C3 | N2 | C4 | H4 | 0.6° | 59.7° |
| C3 | C2 | N1 | C11 | 120.8° | 118.5° |
| C3 | C2 | N1 | H2 | 122.8° | 121.0° |
| C3 | C2 | N1 | C1 | 58.7° | 61.5° |
| C2 | C3 | N2 | H1 | 6.2° | 0.0° |
| C3 | C2 | C9 | H9 | 98.4° | 23.3° |
| C3 | C2 | C9 | H10 | 23.1° | 100.0° |
| C11 | N1 | C2 | C1 | 179.5° | 179.9° |
| C11 | N1 | C1 | O1 | 179.4° | 180.0° |
| C11 | N1 | C1 | C | 0.5° | 0.1° |
| C11 | N1 | C2 | H2 | 116.4° | 120.4° |
| N1 | C11 | C10 | H11 | 152.3° | 155.1° |
| N1 | C11 | C10 | H12 | 86.0° | 81.1° |
| N1 | C11 | H13 | H14 | 123.1° | 122.3° |
| C2 | N1 | C1 | O1 | 0.1° | 0.1° |
| C2 | N1 | C1 | C | 179.8° | 180.0° |
| N1 | C2 | C9 | H9 | 141.1° | 96.2° |
| N1 | C2 | C9 | H10 | 97.3° | 140.6° |
| C2 | N1 | C11 | H13 | 98.6° | 94.8° |
| C2 | N1 | C11 | H14 | 139.3° | 142.9° |
| C5 | C6 | C7 | N4 | 179.4° | 179.7° |
| C5 | C6 | C7 | N3 | 179.4° | 180.0° |
| C5 | C6 | N4 | C8 | 179.3° | 179.8° |
| C6 | C5 | C4 | H3 | 160.4° | 60.0° |
| C6 | C5 | C4 | H4 | 41.3° | 60.0° |
| C6 | C5 | H5 | H6 | 118.1° | 120.0° |
| C5 | C6 | C7 | H7 | 0.6° | 0.0° |
| N1 | C1 | O1 | C | 179.9° | 179.9° |
| N1 | C1 | C | N | 125.9° | 160.0° |
| N1 | C1 | C | C12 | 112.2° | 80.0° |
| C1 | N1 | C2 | H2 | 64.1° | 59.5° |
| C1 | N1 | C11 | H13 | 80.8° | 85.3° |
| C1 | N1 | C11 | H14 | 41.3° | 37.0° |
| N1 | C1 | C | H25 | 7.6° | 39.9° |
| C6 | C7 | N3 | H7 | 180.0° | 180.0° |
| C6 | C7 | N3 | C8 | 0.2° | 0.0° |
| C7 | C6 | N4 | C8 | 0.1° | 0.5° |
| C7 | C6 | C5 | H5 | 122.3° | 5.3° |
| C7 | C6 | C5 | H6 | 118.9° | 114.7° |
| C6 | C7 | N3 | H26 | 179.9° | 180.0° |
| N3 | C7 | C6 | N4 | 0.0° | 0.3° |
| C7 | N3 | C8 | H26 | 180.0° | 180.0° |
| C7 | N3 | C8 | N4 | 0.3° | 0.3° |
| C7 | N3 | C8 | H8 | 179.7° | 180.0° |
| C6 | N4 | C8 | N3 | 0.2° | 0.5° |
| N4 | C6 | C5 | H5 | 58.4° | 175.0° |
| N4 | C6 | C5 | H6 | 60.3° | 65.0° |
| N4 | C6 | C7 | H7 | 179.9° | 179.8° |
| C6 | N4 | C8 | H8 | 179.8° | 179.9° |
| N3 | C8 | N4 | H8 | 180.0° | 179.7° |
| C8 | N3 | C7 | H7 | 179.8° | 180.0° |
| O1 | C1 | C | N | 54.0° | 19.9° |
| O1 | C1 | C | C12 | 67.9° | 100.0° |
| O1 | C1 | C | H25 | 172.3° | 140.0° |
| C1 | C | N | C12 | 124.1° | 120.0° |
| C1 | C | N | H25 | 117.9° | 120.1° |
| C1 | C | C12 | H25 | 119.8° | 120.0° |
| C1 | C | C12 | C13 | 67.3° | 175.1° |
| C1 | C | C12 | H15 | 53.4° | 65.0° |
| C1 | C | C12 | H16 | 172.1° | 55.0° |
| C1 | C | N | H22 | 180.0° | 176.0° |
| C1 | C | N | H23 | 60.0° | 60.0° |
| N4 | C8 | N3 | H26 | 179.8° | 179.7° |
| N | C | C12 | H25 | 118.5° | 120.0° |
| N | C | C12 | C13 | 171.1° | 65.0° |
| N | C | C12 | H15 | 68.3° | 55.0° |
| N | C | C12 | H16 | 50.4° | 175.0° |
| C | N | H22 | H23 | 120.0° | 124.0° |
| C | C12 | C13 | C18 | 57.4° | 90.3° |
| C | C12 | C13 | H15 | 120.6° | 120.0° |
| C | C12 | C13 | H16 | 120.7° | 120.1° |
| C | C12 | C13 | C14 | 123.1° | 90.0° |
| C | C12 | H15 | H16 | 117.9° | 120.0° |
| C12 | C | N | H22 | 55.9° | 64.0° |
| C12 | C | N | H23 | 64.1° | 60.0° |
| C17 | C18 | C13 | H21 | 180.0° | 179.4° |
| C18 | C17 | C16 | H20 | 180.0° | 179.8° |
| C17 | C18 | C13 | C12 | 179.8° | 179.7° |
| C17 | C18 | C13 | C14 | 0.3° | 0.6° |
| C18 | C17 | C16 | C15 | 0.2° | 0.2° |
| C18 | C17 | C16 | H19 | 179.8° | 179.7° |
| C13 | C18 | C17 | C16 | 0.0° | 0.5° |
| C18 | C13 | C12 | C14 | 179.5° | 179.7° |
| C18 | C13 | C14 | C15 | 0.4° | 0.3° |
| C18 | C13 | C12 | H15 | 178.1° | 29.7° |
| C18 | C13 | C12 | H16 | 63.3° | 149.7° |
| C18 | C13 | C14 | H17 | 179.6° | 179.8° |
| C13 | C18 | C17 | H20 | 180.0° | 179.6° |
| C17 | C16 | C15 | H19 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H18 | 179.9° | 180.0° |
| C16 | C17 | C18 | H21 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C12 | H15 | H16 | 118.0° | 120.0° |
| C12 | C13 | C14 | H17 | 0.1° | 0.1° |
| C12 | C13 | C18 | H21 | 0.2° | 0.3° |
| C13 | C12 | C | H25 | 52.6° | 55.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| C14 | C13 | C12 | H15 | 2.5° | 150.0° |
| C14 | C13 | C12 | H16 | 116.2° | 30.0° |
| C13 | C14 | C15 | H18 | 179.8° | 180.0° |
| C14 | C13 | C18 | H21 | 179.7° | 180.0° |
| C16 | C15 | C14 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | H17 | 179.8° | 179.9° |
| C15 | C16 | C17 | H20 | 179.8° | 179.9° |
| C14 | C15 | C16 | H19 | 179.9° | 180.0° |
| H1 | N2 | C4 | H3 | 61.5° | 120.0° |
| H1 | N2 | C4 | H4 | 179.3° | 120.0° |
| H2 | C2 | C9 | H9 | 23.1° | 144.3° |
| H2 | C2 | C9 | H10 | 144.7° | 21.1° |
| H3 | C4 | C5 | H5 | 79.0° | 179.9° |
| H3 | C4 | C5 | H6 | 39.8° | 59.9° |
| H4 | C4 | C5 | H5 | 161.9° | 60.0° |
| H4 | C4 | C5 | H6 | 79.4° | 180.0° |
| H7 | C7 | N3 | H26 | 0.2° | 0.0° |
| H8 | C8 | N3 | H26 | 0.2° | 0.1° |
| H9 | C9 | C10 | H11 | 87.0° | 35.2° |
| H9 | C9 | C10 | H12 | 34.7° | 159.0° |
| H10 | C9 | C10 | H11 | 34.5° | 88.0° |
| H10 | C9 | C10 | H12 | 156.2° | 35.8° |
| H11 | C10 | C11 | H13 | 33.4° | 36.2° |
| H11 | C10 | C11 | H14 | 88.7° | 86.0° |
| H12 | C10 | C11 | H13 | 155.1° | 160.1° |
| H12 | C10 | C11 | H14 | 33.0° | 37.8° |
| H15 | C12 | C | H25 | 173.2° | 175.0° |
| H16 | C12 | C | H25 | 68.1° | 65.0° |
| H17 | C14 | C15 | H18 | 0.2° | 0.1° |
| H18 | C15 | C16 | H19 | 0.1° | 0.0° |
| H19 | C16 | C17 | H20 | 0.2° | 0.1° |
| H20 | C17 | C18 | H21 | 0.0° | 0.2° |
| H22 | N | C | H25 | 62.1° | 56.0° |
| H23 | N | C | H25 | 177.9° | 180.0° |
