GMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | doub | 1.30Å | 1.30Å | |
| O1 | C30 | sing | 1.36Å | 1.39Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| N2 | C3 | sing | 1.46Å | 1.44Å | |
| N2 | C4 | sing | 1.37Å | 1.36Å | |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | C10 | sing | 1.51Å | 1.50Å | |
| N3 | C4 | sing | 1.38Å | 1.36Å | |
| N4 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C30 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | N2 | 127.1° | 120.0° |
| N1 | C4 | N3 | 124.2° | 119.9° |
| C4 | N1 | H1 | 112.0° | 120.0° |
| C30 | O1 | C1 | 112.8° | 117.0° |
| O1 | C30 | C19 | 123.7° | 120.0° |
| O1 | C30 | C20 | 115.5° | 120.0° |
| O1 | C1 | H11C | 109.5° | 109.5° |
| O1 | C1 | H12C | 109.5° | 109.5° |
| O1 | C1 | H13C | 109.5° | 109.5° |
| C3 | N2 | C4 | 123.3° | 120.0° |
| N2 | C3 | C5 | 111.4° | 109.5° |
| N2 | C3 | C10 | 113.6° | 109.5° |
| C3 | N2 | H2 | 118.3° | 120.0° |
| N2 | C3 | H3 | 104.8° | 109.5° |
| N2 | C4 | N3 | 108.6° | 120.0° |
| C4 | N2 | H2 | 118.3° | 120.0° |
| C5 | C3 | C10 | 117.0° | 109.5° |
| C3 | C5 | C6 | 119.4° | 120.8° |
| C3 | C5 | C9 | 122.0° | 120.8° |
| C5 | C3 | H3 | 104.2° | 109.5° |
| C3 | C10 | C11 | 119.4° | 119.9° |
| C3 | C10 | C15 | 121.9° | 120.0° |
| C10 | C3 | H3 | 104.3° | 109.4° |
| C4 | N3 | H31N | 120.0° | 120.0° |
| C4 | N3 | H32N | 120.0° | 120.0° |
| C7 | N4 | C8 | 115.8° | 121.7° |
| N4 | C7 | C6 | 123.7° | 120.8° |
| N4 | C7 | H7 | 118.2° | 119.6° |
| N4 | C8 | C9 | 125.0° | 120.8° |
| N4 | C8 | H8 | 117.5° | 119.6° |
| C6 | C5 | C9 | 118.6° | 118.4° |
| C5 | C6 | C7 | 119.0° | 119.2° |
| C5 | C6 | H6 | 120.5° | 120.4° |
| C5 | C9 | C8 | 117.9° | 119.1° |
| C5 | C9 | H9 | 121.1° | 120.4° |
| C6 | C7 | H7 | 118.1° | 119.6° |
| C7 | C6 | H6 | 120.5° | 120.4° |
| C9 | C8 | H8 | 117.5° | 119.6° |
| C8 | C9 | H9 | 121.1° | 120.5° |
| C11 | C10 | C15 | 118.6° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.2° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C10 | C15 | C14 | 122.1° | 119.9° |
| C10 | C15 | H15 | 119.0° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.1° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | C14 | 120.7° | 119.9° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 117.9° | 119.8° |
| C13 | C14 | C16 | 120.6° | 120.1° |
| C14 | C13 | H13 | 119.6° | 120.1° |
| C15 | C14 | C16 | 121.4° | 120.1° |
| C14 | C15 | H15 | 118.9° | 120.1° |
| C14 | C16 | C17 | 120.9° | 120.1° |
| C14 | C16 | C20 | 122.3° | 120.1° |
| C17 | C16 | C20 | 116.5° | 119.8° |
| C16 | C17 | C18 | 123.2° | 120.0° |
| C16 | C17 | H17 | 118.4° | 120.0° |
| C16 | C20 | C30 | 121.6° | 119.8° |
| C16 | C20 | H20 | 119.2° | 120.1° |
| C17 | C18 | C19 | 118.9° | 120.2° |
| C18 | C17 | H17 | 118.4° | 120.0° |
| C17 | C18 | H18 | 120.5° | 119.9° |
| C19 | C30 | C20 | 120.8° | 120.0° |
| C30 | C19 | C18 | 118.9° | 120.2° |
| C30 | C19 | H19 | 120.6° | 119.9° |
| C30 | C20 | H20 | 119.2° | 120.1° |
| C19 | C18 | H18 | 120.6° | 119.9° |
| C18 | C19 | H19 | 120.6° | 119.9° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H31N | N3 | H32N | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | N2 | C3 | 10.3° | 175.4° |
| N1 | C4 | N2 | N3 | 178.6° | 180.0° |
| N1 | C4 | N2 | H2 | 169.7° | 4.6° |
| N1 | C4 | N3 | H31N | 178.6° | 5.3° |
| N1 | C4 | N3 | H32N | 1.4° | 174.6° |
| O1 | C30 | C20 | C16 | 179.1° | 180.0° |
| O1 | C30 | C19 | C20 | 178.8° | 179.7° |
| O1 | C30 | C19 | C18 | 179.1° | 180.0° |
| C30 | O1 | C1 | H11C | 180.0° | 60.0° |
| C30 | O1 | C1 | H12C | 60.0° | 60.0° |
| C30 | O1 | C1 | H13C | 60.0° | 180.0° |
| O1 | C30 | C20 | H20 | 0.9° | 0.0° |
| O1 | C30 | C19 | H19 | 0.9° | 0.0° |
| C1 | O1 | C30 | C19 | 30.7° | 0.0° |
| C1 | O1 | C30 | C20 | 150.5° | 179.7° |
| O1 | C1 | H11C | H12C | 120.0° | 120.0° |
| O1 | C1 | H11C | H13C | 120.0° | 120.0° |
| O1 | C1 | H12C | H13C | 120.0° | 120.0° |
| C3 | N2 | C4 | H2 | 180.0° | 179.9° |
| N2 | C3 | C5 | C10 | 133.0° | 120.0° |
| N2 | C3 | C5 | H3 | 112.5° | 120.0° |
| N2 | C3 | C10 | H3 | 113.5° | 120.0° |
| C3 | N2 | C4 | N3 | 171.1° | 4.5° |
| N2 | C3 | C5 | C6 | 125.1° | 134.2° |
| N2 | C3 | C5 | C9 | 55.3° | 45.8° |
| N2 | C3 | C10 | C11 | 155.3° | 41.2° |
| N2 | C3 | C10 | C15 | 29.0° | 139.0° |
| C4 | N2 | C3 | C5 | 114.1° | 157.6° |
| C4 | N2 | C3 | C10 | 111.2° | 82.4° |
| N2 | C4 | N1 | H1 | 178.4° | 180.0° |
| C4 | N2 | C3 | H3 | 2.0° | 37.5° |
| N2 | C4 | N3 | H31N | 0.0° | 174.7° |
| N2 | C4 | N3 | H32N | 180.0° | 5.4° |
| C5 | C3 | C10 | H3 | 114.5° | 120.0° |
| C3 | C5 | C6 | C9 | 179.7° | 180.0° |
| C3 | C5 | C6 | C7 | 179.9° | 180.0° |
| C3 | C5 | C9 | C8 | 179.7° | 180.0° |
| C5 | C3 | C10 | C11 | 23.3° | 78.8° |
| C5 | C3 | C10 | C15 | 161.0° | 100.9° |
| C5 | C3 | N2 | H2 | 65.9° | 22.3° |
| C3 | C5 | C6 | H6 | 0.1° | 0.0° |
| C3 | C5 | C9 | H9 | 0.3° | 0.0° |
| C10 | C3 | C5 | C6 | 101.9° | 105.8° |
| C10 | C3 | C5 | C9 | 77.8° | 74.2° |
| C3 | C10 | C11 | C15 | 175.8° | 179.8° |
| C3 | C10 | C11 | C12 | 178.9° | 180.0° |
| C3 | C10 | C15 | C14 | 177.4° | 179.8° |
| C10 | C3 | N2 | H2 | 68.8° | 97.7° |
| C3 | C10 | C11 | H11 | 1.1° | 0.0° |
| C3 | C10 | C15 | H15 | 2.6° | 0.0° |
| N3 | C4 | N1 | H1 | 0.0° | 0.0° |
| N3 | C4 | N2 | H2 | 8.8° | 175.4° |
| C4 | N3 | H31N | H32N | 180.0° | 179.9° |
| N4 | C7 | C6 | C5 | 0.2° | 0.0° |
| N4 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | N4 | C8 | C9 | 1.0° | 0.0° |
| C7 | N4 | C8 | H8 | 179.0° | 180.0° |
| N4 | C7 | C6 | H6 | 179.8° | 180.0° |
| N4 | C8 | C9 | C5 | 0.7° | 0.0° |
| C8 | N4 | C7 | C6 | 0.5° | 0.0° |
| N4 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | N4 | C7 | H7 | 179.5° | 180.0° |
| N4 | C8 | C9 | H9 | 179.3° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C9 | C8 | 0.0° | 0.0° |
| C6 | C5 | C3 | H3 | 12.6° | 14.1° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C9 | H9 | 180.0° | 180.0° |
| C9 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C5 | C3 | H3 | 167.7° | 165.8° |
| C5 | C9 | C8 | H8 | 179.3° | 180.0° |
| C9 | C5 | C6 | H6 | 179.6° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.1° | 0.0° |
| C11 | C10 | C15 | C14 | 1.7° | 0.4° |
| C11 | C10 | C3 | H3 | 91.1° | 161.2° |
| C11 | C10 | C15 | H15 | 178.3° | 179.8° |
| C10 | C11 | C12 | H12 | 177.8° | 180.0° |
| C15 | C10 | C11 | C12 | 3.1° | 0.2° |
| C10 | C15 | C14 | C13 | 0.6° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | C16 | 175.8° | 179.7° |
| C15 | C10 | C3 | H3 | 84.6° | 19.1° |
| C15 | C10 | C11 | H11 | 176.9° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.6° | 0.2° |
| C12 | C13 | C14 | C16 | 174.9° | 179.9° |
| C13 | C12 | C11 | H11 | 177.9° | 180.0° |
| C13 | C14 | C15 | C16 | 176.4° | 179.8° |
| C13 | C14 | C16 | C17 | 41.8° | 180.0° |
| C13 | C14 | C16 | C20 | 144.6° | 0.0° |
| C13 | C14 | C15 | H15 | 179.4° | 179.7° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C15 | C14 | C16 | C17 | 134.5° | 0.2° |
| C15 | C14 | C16 | C20 | 39.1° | 179.8° |
| C15 | C14 | C13 | H13 | 178.4° | 179.8° |
| C14 | C16 | C17 | C20 | 174.0° | 180.0° |
| C14 | C16 | C17 | C18 | 175.6° | 179.7° |
| C14 | C16 | C20 | C30 | 172.9° | 180.0° |
| C16 | C14 | C15 | H15 | 4.2° | 0.1° |
| C16 | C14 | C13 | H13 | 5.1° | 0.0° |
| C14 | C16 | C17 | H17 | 4.4° | 0.0° |
| C14 | C16 | C20 | H20 | 7.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C20 | C30 | 1.0° | 0.0° |
| C16 | C17 | C18 | C19 | 3.2° | 0.3° |
| C17 | C16 | C20 | H20 | 179.0° | 180.0° |
| C16 | C17 | C18 | H18 | 176.8° | 180.0° |
| C20 | C16 | C17 | C18 | 1.6° | 0.3° |
| C16 | C20 | C30 | C19 | 2.0° | 0.3° |
| C16 | C20 | C30 | H20 | 180.0° | 179.9° |
| C20 | C16 | C17 | H17 | 178.4° | 180.0° |
| C17 | C18 | C19 | C30 | 2.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 177.8° | 179.9° |
| C30 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C30 | C20 | H20 | 178.0° | 179.7° |
| C30 | C19 | C18 | H18 | 177.8° | 179.7° |
| C20 | C30 | C19 | C18 | 0.3° | 0.3° |
| C20 | C30 | C19 | H19 | 179.7° | 179.8° |
| C19 | C18 | C17 | H17 | 176.8° | 180.0° |
| H11C | C1 | H12C | H13C | 119.9° | 120.0° |
| H2 | N2 | C3 | H3 | 178.0° | 142.4° |
| H7 | C7 | C6 | H6 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.7° | 0.0° |
| H11 | C11 | C12 | H12 | 2.2° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| H17 | C17 | C18 | H18 | 3.2° | 0.3° |
| H18 | C18 | C19 | H19 | 2.2° | 0.2° |
