1GH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.22Å | 1.22Å | |
| C13 | N1 | sing | 1.35Å | 1.39Å | |
| C13 | N3 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.47Å | 1.50Å | |
| N1 | C5 | sing | 1.38Å | 1.41Å | |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| N3 | C14 | sing | 1.39Å | 1.38Å | |
| C14 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C15 | N4 | sing | 1.31Å | 1.32Å | Aromatic |
| N4 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.48Å | |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C19 | C22 | doub | 1.37Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.42Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.47Å | |
| C22 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| O3 | N5 | sing | 1.21Å | 1.39Å | Aromatic |
| N5 | C20 | doub | 1.30Å | 1.33Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.34Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | HA | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | N1 | 125.8° | 125.3° |
| O2 | C13 | N3 | 127.7° | 125.3° |
| N1 | C13 | N3 | 106.5° | 109.4° |
| C13 | N1 | C6 | 119.7° | 125.8° |
| C13 | N1 | C5 | 109.0° | 108.4° |
| C13 | N3 | C14 | 110.1° | 108.3° |
| C13 | N3 | H3 | 124.9° | 125.8° |
| C6 | N1 | C5 | 131.3° | 125.8° |
| N1 | C6 | C8 | 112.7° | 109.4° |
| N1 | C6 | C7 | 111.6° | 109.5° |
| N1 | C6 | H6 | 106.4° | 109.5° |
| N1 | C5 | C14 | 106.1° | 107.2° |
| N1 | C5 | C4 | 134.4° | 134.5° |
| C8 | C6 | C7 | 112.7° | 109.5° |
| C6 | C8 | N2 | 117.1° | 119.6° |
| C6 | C8 | C9 | 120.0° | 119.6° |
| C8 | C6 | H6 | 106.5° | 109.5° |
| C7 | C6 | H6 | 106.3° | 109.5° |
| C6 | C7 | H71C | 109.5° | 109.5° |
| C6 | C7 | H72C | 109.5° | 109.5° |
| C6 | C7 | H73C | 109.5° | 109.5° |
| N2 | C8 | C9 | 122.9° | 120.8° |
| C8 | N2 | C12 | 117.0° | 121.8° |
| C8 | C9 | C10 | 118.5° | 119.2° |
| C8 | C9 | H9 | 120.7° | 120.4° |
| N2 | C12 | C11 | 123.7° | 120.7° |
| N2 | C12 | H12 | 118.2° | 119.7° |
| C12 | C11 | C10 | 118.0° | 119.2° |
| C11 | C12 | H12 | 118.2° | 119.6° |
| C12 | C11 | H11 | 121.0° | 120.4° |
| C11 | C10 | C9 | 119.9° | 118.4° |
| C10 | C11 | H11 | 121.0° | 120.4° |
| C11 | C10 | H10 | 120.1° | 120.8° |
| C10 | C9 | H9 | 120.8° | 120.4° |
| C9 | C10 | H10 | 120.1° | 120.8° |
| N3 | C14 | C5 | 108.2° | 106.6° |
| N3 | C14 | C15 | 130.9° | 133.8° |
| C14 | N3 | H3 | 124.9° | 125.9° |
| C5 | C14 | C15 | 120.9° | 119.6° |
| C14 | C5 | C4 | 119.5° | 118.3° |
| C14 | C15 | N4 | 121.8° | 121.4° |
| C14 | C15 | H15 | 119.1° | 119.3° |
| C5 | C4 | C16 | 115.3° | 118.6° |
| C5 | C4 | C3 | 124.8° | 121.4° |
| C15 | N4 | C16 | 119.2° | 122.0° |
| N4 | C15 | H15 | 119.1° | 119.3° |
| N4 | C16 | C4 | 123.3° | 120.1° |
| N4 | C16 | C17 | 117.6° | 120.7° |
| C4 | C16 | C17 | 119.1° | 119.2° |
| C16 | C4 | C3 | 119.8° | 119.9° |
| C16 | C17 | C18 | 119.5° | 119.7° |
| C16 | C17 | H17 | 120.3° | 120.2° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | HA | 119.9° | 120.0° |
| C3 | C2 | C18 | 121.3° | 120.5° |
| C3 | C2 | O1 | 125.3° | 119.7° |
| C2 | C3 | HA | 120.0° | 120.0° |
| C17 | C18 | C2 | 120.3° | 120.6° |
| C17 | C18 | C19 | 120.0° | 119.7° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C2 | C18 | C19 | 119.7° | 119.7° |
| C18 | C2 | O1 | 113.4° | 119.8° |
| C18 | C19 | C22 | 126.0° | 128.2° |
| C18 | C19 | C20 | 127.9° | 128.2° |
| C2 | O1 | C1 | 117.9° | 117.0° |
| O1 | C1 | H11C | 109.5° | 109.5° |
| O1 | C1 | H12C | 109.4° | 109.4° |
| O1 | C1 | H13C | 109.5° | 109.5° |
| C22 | C19 | C20 | 106.1° | 103.7° |
| C19 | C22 | C23 | 133.1° | 126.9° |
| C19 | C22 | O3 | 110.1° | 106.2° |
| C19 | C20 | N5 | 108.4° | 106.2° |
| C19 | C20 | C21 | 128.5° | 126.9° |
| C23 | C22 | O3 | 116.8° | 126.9° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.5° | 109.5° |
| C22 | O3 | N5 | 106.6° | 111.9° |
| O3 | N5 | C20 | 108.8° | 112.0° |
| N5 | C20 | C21 | 123.1° | 126.9° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H71C | C7 | H73C | 109.5° | 109.5° |
| H72C | C7 | H73C | 109.4° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.4° |
| H232 | C23 | H233 | 109.4° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.4° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | N1 | N3 | 179.8° | 179.7° |
| O2 | C13 | N1 | C6 | 0.2° | 0.0° |
| O2 | C13 | N1 | C5 | 179.8° | 179.9° |
| O2 | C13 | N3 | C14 | 179.7° | 179.9° |
| O2 | C13 | N3 | H3 | 0.3° | 0.0° |
| C13 | N1 | C6 | C5 | 180.0° | 179.9° |
| C13 | N1 | C6 | C8 | 120.4° | 66.9° |
| C13 | N1 | C6 | C7 | 111.6° | 53.0° |
| N1 | C13 | N3 | C14 | 0.1° | 0.2° |
| C13 | N1 | C5 | C14 | 0.1° | 0.1° |
| C13 | N1 | C5 | C4 | 179.9° | 179.9° |
| N1 | C13 | N3 | H3 | 179.9° | 179.7° |
| C13 | N1 | C6 | H6 | 4.1° | 173.1° |
| N3 | C13 | N1 | C6 | 180.0° | 179.7° |
| N3 | C13 | N1 | C5 | 0.0° | 0.2° |
| C13 | N3 | C14 | H3 | 180.0° | 180.0° |
| C13 | N3 | C14 | C5 | 0.1° | 0.1° |
| C13 | N3 | C14 | C15 | 179.9° | 180.0° |
| N1 | C6 | C8 | C7 | 127.4° | 120.0° |
| N1 | C6 | C8 | H6 | 116.3° | 120.0° |
| N1 | C6 | C7 | H6 | 115.7° | 120.0° |
| N1 | C6 | C8 | N2 | 153.7° | 25.0° |
| N1 | C6 | C8 | C9 | 27.0° | 155.2° |
| C6 | N1 | C5 | C14 | 179.9° | 179.8° |
| C6 | N1 | C5 | C4 | 0.0° | 0.1° |
| N1 | C6 | C7 | H71C | 180.0° | 60.0° |
| N1 | C6 | C7 | H72C | 60.0° | 60.0° |
| N1 | C6 | C7 | H73C | 60.0° | 180.0° |
| C5 | N1 | C6 | C8 | 59.5° | 113.1° |
| C5 | N1 | C6 | C7 | 68.5° | 126.9° |
| N1 | C5 | C14 | N3 | 0.1° | 0.0° |
| N1 | C5 | C14 | C4 | 179.9° | 179.9° |
| N1 | C5 | C14 | C15 | 179.9° | 179.9° |
| N1 | C5 | C4 | C16 | 180.0° | 179.9° |
| N1 | C5 | C4 | C3 | 0.4° | 0.1° |
| C5 | N1 | C6 | H6 | 175.9° | 6.8° |
| C8 | C6 | C7 | H6 | 116.3° | 120.0° |
| C6 | C8 | N2 | C9 | 179.2° | 179.8° |
| C6 | C8 | N2 | C12 | 179.5° | 180.0° |
| C6 | C8 | C9 | C10 | 179.6° | 179.7° |
| C8 | C6 | C7 | H71C | 52.0° | 60.0° |
| C8 | C6 | C7 | H72C | 68.0° | 180.0° |
| C8 | C6 | C7 | H73C | 172.0° | 60.1° |
| C6 | C8 | C9 | H9 | 0.3° | 0.1° |
| C7 | C6 | C8 | N2 | 26.3° | 95.0° |
| C7 | C6 | C8 | C9 | 154.4° | 84.8° |
| C6 | C7 | H71C | H72C | 120.0° | 120.0° |
| C6 | C7 | H71C | H73C | 120.0° | 120.0° |
| C6 | C7 | H72C | H73C | 120.0° | 120.0° |
| C8 | N2 | C12 | C11 | 0.1° | 0.1° |
| N2 | C8 | C9 | C10 | 0.4° | 0.5° |
| N2 | C8 | C6 | H6 | 89.9° | 145.0° |
| N2 | C8 | C9 | H9 | 179.5° | 179.7° |
| C8 | N2 | C12 | H12 | 179.9° | 180.0° |
| C9 | C8 | N2 | C12 | 0.3° | 0.2° |
| C8 | C9 | C10 | C11 | 0.4° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | C6 | H6 | 89.3° | 35.3° |
| C8 | C9 | C10 | H10 | 179.6° | 179.7° |
| N2 | C12 | C11 | H12 | 180.0° | 179.9° |
| N2 | C12 | C11 | C10 | 0.0° | 0.0° |
| N2 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 179.6° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| N3 | C14 | C5 | C15 | 179.8° | 179.9° |
| N3 | C14 | C5 | C4 | 180.0° | 179.9° |
| N3 | C14 | C15 | N4 | 179.8° | 180.0° |
| N3 | C14 | C15 | H15 | 0.2° | 0.0° |
| C5 | C14 | C15 | N4 | 0.0° | 0.1° |
| C14 | C5 | C4 | C16 | 0.2° | 0.2° |
| C14 | C5 | C4 | C3 | 179.8° | 179.8° |
| C5 | C14 | N3 | H3 | 179.9° | 179.8° |
| C5 | C14 | C15 | H15 | 180.0° | 179.8° |
| C15 | C14 | C5 | C4 | 0.2° | 0.0° |
| C14 | C15 | N4 | H15 | 180.0° | 180.0° |
| C14 | C15 | N4 | C16 | 0.1° | 0.1° |
| C15 | C14 | N3 | H3 | 0.1° | 0.0° |
| C5 | C4 | C16 | N4 | 0.1° | 0.4° |
| C5 | C4 | C16 | C3 | 179.6° | 180.0° |
| C5 | C4 | C16 | C17 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C5 | C4 | C3 | HA | 0.3° | 0.0° |
| C15 | N4 | C16 | C4 | 0.1° | 0.3° |
| C15 | N4 | C16 | C17 | 179.7° | 180.0° |
| N4 | C16 | C4 | C17 | 179.8° | 179.7° |
| N4 | C16 | C4 | C3 | 179.7° | 179.7° |
| N4 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | N4 | C15 | H15 | 179.9° | 180.0° |
| N4 | C16 | C17 | H17 | 0.0° | 0.0° |
| C16 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | C16 | C17 | C18 | 0.2° | 0.3° |
| C4 | C16 | C17 | H17 | 179.8° | 179.7° |
| C16 | C4 | C3 | HA | 179.3° | 180.0° |
| C17 | C16 | C4 | C3 | 0.5° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C2 | 0.1° | 0.7° |
| C16 | C17 | C18 | C19 | 177.9° | 180.0° |
| C4 | C3 | C2 | HA | 180.0° | 180.0° |
| C4 | C3 | C2 | C18 | 0.7° | 0.5° |
| C4 | C3 | C2 | O1 | 179.4° | 180.0° |
| C3 | C2 | C18 | C17 | 0.4° | 0.8° |
| C3 | C2 | C18 | O1 | 180.0° | 179.5° |
| C3 | C2 | C18 | C19 | 178.2° | 179.9° |
| C3 | C2 | O1 | C1 | 14.4° | 0.0° |
| C17 | C18 | C2 | C19 | 177.8° | 179.3° |
| C17 | C18 | C2 | O1 | 179.7° | 179.7° |
| C17 | C18 | C19 | C22 | 125.5° | 90.0° |
| C17 | C18 | C19 | C20 | 56.8° | 90.3° |
| C18 | C2 | O1 | C1 | 165.5° | 179.5° |
| C2 | C18 | C19 | C22 | 56.7° | 90.7° |
| C2 | C18 | C19 | C20 | 121.0° | 89.0° |
| C2 | C18 | C17 | H17 | 179.9° | 179.3° |
| C18 | C2 | C3 | HA | 179.3° | 179.5° |
| C19 | C18 | C2 | O1 | 1.9° | 0.4° |
| C18 | C19 | C22 | C20 | 178.1° | 179.7° |
| C18 | C19 | C22 | C23 | 1.9° | 0.1° |
| C18 | C19 | C22 | O3 | 178.2° | 180.0° |
| C18 | C19 | C20 | N5 | 178.0° | 179.9° |
| C18 | C19 | C20 | C21 | 2.1° | 0.0° |
| C19 | C18 | C17 | H17 | 2.1° | 0.0° |
| O1 | C2 | C3 | HA | 0.6° | 0.1° |
| C2 | O1 | C1 | H11C | 180.0° | 60.0° |
| C2 | O1 | C1 | H12C | 60.0° | 60.0° |
| C2 | O1 | C1 | H13C | 60.0° | 180.0° |
| O1 | C1 | H11C | H12C | 120.0° | 120.0° |
| O1 | C1 | H11C | H13C | 120.0° | 120.0° |
| O1 | C1 | H12C | H13C | 120.0° | 120.0° |
| C19 | C22 | C23 | O3 | 179.9° | 180.0° |
| C19 | C22 | O3 | N5 | 0.3° | 0.0° |
| C22 | C19 | C20 | N5 | 0.1° | 0.4° |
| C22 | C19 | C20 | C21 | 179.8° | 179.8° |
| C19 | C22 | C23 | H231 | 179.9° | 90.0° |
| C19 | C22 | C23 | H232 | 59.9° | 150.0° |
| C19 | C22 | C23 | H233 | 60.1° | 30.0° |
| C20 | C19 | C22 | C23 | 180.0° | 179.8° |
| C20 | C19 | C22 | O3 | 0.1° | 0.2° |
| C19 | C20 | N5 | O3 | 0.2° | 0.4° |
| C19 | C20 | N5 | C21 | 179.9° | 179.9° |
| C19 | C20 | C21 | H211 | 179.9° | 90.0° |
| C19 | C20 | C21 | H212 | 60.1° | 150.0° |
| C19 | C20 | C21 | H213 | 59.9° | 30.0° |
| C23 | C22 | O3 | N5 | 179.8° | 180.0° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C22 | C23 | H232 | H233 | 120.0° | 120.1° |
| C22 | O3 | N5 | C20 | 0.3° | 0.3° |
| O3 | C22 | C23 | H231 | 0.0° | 90.0° |
| O3 | C22 | C23 | H232 | 120.0° | 30.0° |
| O3 | C22 | C23 | H233 | 120.0° | 150.0° |
| O3 | N5 | C20 | C21 | 179.7° | 179.8° |
| N5 | C20 | C21 | H211 | 0.0° | 89.8° |
| N5 | C20 | C21 | H212 | 120.0° | 30.2° |
| N5 | C20 | C21 | H213 | 120.0° | 150.2° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H6 | C6 | C7 | H71C | 64.3° | 180.0° |
| H6 | C6 | C7 | H72C | 175.6° | 60.0° |
| H6 | C6 | C7 | H73C | 55.7° | 60.0° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.1° |
| H12 | C12 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C10 | H10 | 0.2° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 119.9° |
| H211 | C21 | H212 | H213 | 119.9° | 119.9° |
