OBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.44Å | 1.44Å | |
| C1 | O2 | sing | 1.44Å | 1.44Å | |
| O1 | C3 | sing | 1.37Å | 1.37Å | |
| O2 | C2 | sing | 1.36Å | 1.37Å | |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C4 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C13 | sing | 1.53Å | 1.57Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C13 | C20 | sing | 1.51Å | 1.51Å | |
| C13 | O4 | sing | 1.45Å | 1.45Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| O4 | C14 | sing | 1.34Å | 1.36Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | O5 | doub | 1.22Å | 1.24Å | |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O7 | sing | 1.36Å | 1.38Å | |
| C16 | N6 | sing | 1.39Å | 1.40Å | |
| C21 | O7 | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| N6 | H611 | sing | 0.97Å | 1.00Å | |
| N6 | H612 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 109.6° | 103.7° |
| C1 | O1 | C3 | 103.9° | 105.4° |
| O1 | C1 | H12 | 109.5° | 110.5° |
| O1 | C1 | H11 | 109.4° | 110.6° |
| C1 | O2 | C2 | 102.2° | 105.5° |
| O2 | C1 | H12 | 109.5° | 110.6° |
| O2 | C1 | H11 | 109.5° | 110.6° |
| O1 | C3 | C2 | 109.4° | 108.7° |
| O1 | C3 | C4 | 130.0° | 131.7° |
| O2 | C2 | C3 | 112.7° | 108.7° |
| O2 | C2 | C10 | 126.3° | 131.6° |
| C11 | O3 | C4 | 116.5° | 117.0° |
| O3 | C11 | H113 | 109.5° | 109.5° |
| O3 | C11 | H111 | 109.4° | 109.4° |
| O3 | C11 | H112 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.7° | 119.7° |
| C3 | C2 | C10 | 121.0° | 119.7° |
| C3 | C4 | O3 | 122.1° | 119.8° |
| C3 | C4 | C5 | 119.3° | 120.3° |
| C2 | C10 | C9 | 119.3° | 120.5° |
| C2 | C10 | H10 | 120.3° | 119.7° |
| O3 | C4 | C5 | 118.5° | 119.9° |
| C4 | C5 | C9 | 119.0° | 119.9° |
| C4 | C5 | C6 | 121.6° | 118.3° |
| C10 | C9 | C5 | 120.7° | 120.0° |
| C10 | C9 | C8 | 116.4° | 118.4° |
| C9 | C10 | H10 | 120.3° | 119.8° |
| C9 | C5 | C6 | 119.4° | 121.9° |
| C5 | C9 | C8 | 122.9° | 121.6° |
| C5 | C6 | C13 | 107.5° | 109.3° |
| C5 | C6 | N1 | 108.3° | 110.5° |
| C5 | C6 | H6 | 106.7° | 109.3° |
| C9 | C8 | C7 | 115.8° | 110.0° |
| C9 | C8 | H81 | 107.9° | 109.4° |
| C9 | C8 | H82 | 107.9° | 109.3° |
| C13 | C6 | N1 | 120.3° | 109.3° |
| C6 | C13 | C20 | 118.8° | 110.0° |
| C6 | C13 | O4 | 111.3° | 109.9° |
| C13 | C6 | H6 | 106.2° | 109.3° |
| C6 | C13 | H13 | 107.2° | 110.0° |
| C6 | N1 | C7 | 115.9° | 110.2° |
| C6 | N1 | C12 | 118.9° | 111.0° |
| N1 | C6 | H6 | 107.1° | 109.1° |
| C8 | C7 | N1 | 109.8° | 108.5° |
| C8 | C7 | H71 | 109.4° | 109.6° |
| C8 | C7 | H72 | 109.4° | 109.6° |
| C7 | C8 | H81 | 107.9° | 109.4° |
| C7 | C8 | H82 | 107.9° | 109.4° |
| C20 | C13 | O4 | 102.8° | 106.4° |
| C13 | C20 | C19 | 131.9° | 133.4° |
| C13 | C20 | C15 | 106.8° | 106.2° |
| C20 | C13 | H13 | 107.8° | 110.0° |
| C13 | O4 | C14 | 108.4° | 109.0° |
| O4 | C13 | H13 | 108.6° | 110.3° |
| C7 | N1 | C12 | 115.8° | 111.0° |
| N1 | C7 | H71 | 109.4° | 109.6° |
| N1 | C7 | H72 | 109.4° | 109.7° |
| N1 | C12 | H123 | 109.5° | 109.5° |
| N1 | C12 | H122 | 109.5° | 109.5° |
| N1 | C12 | H121 | 109.5° | 109.5° |
| C20 | C19 | C18 | 118.8° | 120.2° |
| C19 | C20 | C15 | 121.2° | 120.4° |
| C20 | C19 | H19 | 120.6° | 119.9° |
| C19 | C18 | C17 | 119.8° | 120.3° |
| C19 | C18 | H18 | 120.1° | 119.8° |
| C18 | C19 | H19 | 120.6° | 119.9° |
| C20 | C15 | C14 | 108.7° | 108.1° |
| C20 | C15 | C16 | 121.3° | 119.4° |
| O4 | C14 | C15 | 106.6° | 110.3° |
| O4 | C14 | O5 | 122.4° | 124.8° |
| C18 | C17 | C16 | 121.1° | 120.2° |
| C18 | C17 | O7 | 122.6° | 119.9° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C14 | C15 | C16 | 130.0° | 132.6° |
| C15 | C14 | O5 | 128.3° | 124.8° |
| C15 | C16 | C17 | 117.8° | 119.5° |
| C15 | C16 | N6 | 120.3° | 120.2° |
| C16 | C17 | O7 | 116.3° | 119.9° |
| C17 | C16 | N6 | 121.9° | 120.3° |
| C17 | O7 | C21 | 119.5° | 117.0° |
| C16 | N6 | H611 | 109.5° | 120.0° |
| C16 | N6 | H612 | 109.5° | 120.0° |
| O7 | C21 | H211 | 109.5° | 109.4° |
| O7 | C21 | H212 | 109.5° | 109.5° |
| O7 | C21 | H213 | 109.4° | 109.5° |
| H113 | C11 | H111 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.4° | 109.7° |
| H81 | C8 | H82 | 109.5° | 109.3° |
| H123 | C12 | H122 | 109.5° | 109.5° |
| H123 | C12 | H121 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H12 | C1 | H11 | 109.5° | 110.7° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H611 | N6 | H612 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | H12 | 120.0° | 118.5° |
| O1 | C1 | O2 | H11 | 120.0° | 118.6° |
| O1 | C1 | O2 | C2 | 14.6° | 27.2° |
| C1 | O1 | C3 | C2 | 9.1° | 17.3° |
| C1 | O1 | C3 | C4 | 170.8° | 162.6° |
| O1 | C1 | H12 | H11 | 119.9° | 122.9° |
| O2 | C1 | O1 | C3 | 14.9° | 27.1° |
| C1 | O2 | C2 | C3 | 9.0° | 17.4° |
| C1 | O2 | C2 | C10 | 170.9° | 162.6° |
| O2 | C1 | H12 | H11 | 120.0° | 122.9° |
| O1 | C3 | C2 | O2 | 0.0° | 0.1° |
| O1 | C3 | C2 | C4 | 179.9° | 179.9° |
| O1 | C3 | C2 | C10 | 180.0° | 179.9° |
| O1 | C3 | C4 | O3 | 0.4° | 0.4° |
| O1 | C3 | C4 | C5 | 179.6° | 179.9° |
| C3 | O1 | C1 | H12 | 134.9° | 145.6° |
| C3 | O1 | C1 | H11 | 105.2° | 91.5° |
| O2 | C2 | C3 | C10 | 179.9° | 179.9° |
| O2 | C2 | C3 | C4 | 179.9° | 180.0° |
| O2 | C2 | C10 | C9 | 179.9° | 179.9° |
| O2 | C2 | C10 | H10 | 0.1° | 0.2° |
| C2 | O2 | C1 | H12 | 134.6° | 145.7° |
| C2 | O2 | C1 | H11 | 105.4° | 91.4° |
| C11 | O3 | C4 | C3 | 48.8° | 83.9° |
| C11 | O3 | C4 | C5 | 130.4° | 95.9° |
| O3 | C11 | H113 | H111 | 120.0° | 119.9° |
| O3 | C11 | H113 | H112 | 120.0° | 120.1° |
| O3 | C11 | H111 | H112 | 120.0° | 120.0° |
| C2 | C3 | C4 | O3 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C10 | C9 | 0.0° | 0.0° |
| C3 | C2 | C10 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | C10 | 0.1° | 0.1° |
| C3 | C4 | O3 | C5 | 179.2° | 179.8° |
| C3 | C4 | C5 | C9 | 0.9° | 0.1° |
| C3 | C4 | C5 | C6 | 179.9° | 179.7° |
| C2 | C10 | C9 | H10 | 180.0° | 179.9° |
| C2 | C10 | C9 | C5 | 0.4° | 0.0° |
| C2 | C10 | C9 | C8 | 179.9° | 179.7° |
| O3 | C4 | C5 | C9 | 179.9° | 179.8° |
| O3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C4 | O3 | C11 | H113 | 180.0° | 55.1° |
| C4 | O3 | C11 | H111 | 60.0° | 64.9° |
| C4 | O3 | C11 | H112 | 60.0° | 175.1° |
| C4 | C5 | C9 | C10 | 0.8° | 0.1° |
| C4 | C5 | C9 | C6 | 179.1° | 179.7° |
| C4 | C5 | C9 | C8 | 179.8° | 179.7° |
| C4 | C5 | C6 | C13 | 75.7° | 42.3° |
| C4 | C5 | C6 | N1 | 152.9° | 162.6° |
| C4 | C5 | C6 | H6 | 37.9° | 77.4° |
| C10 | C9 | C5 | C8 | 179.4° | 179.8° |
| C10 | C9 | C5 | C6 | 179.9° | 179.6° |
| C10 | C9 | C8 | C7 | 178.6° | 163.2° |
| C10 | C9 | C8 | H81 | 57.7° | 76.5° |
| C10 | C9 | C8 | H82 | 60.4° | 43.2° |
| C9 | C5 | C6 | C13 | 103.4° | 138.0° |
| C9 | C5 | C6 | N1 | 28.0° | 17.7° |
| C5 | C9 | C8 | C7 | 0.8° | 17.0° |
| C9 | C5 | C6 | H6 | 143.0° | 102.4° |
| C5 | C9 | C8 | H81 | 121.7° | 103.2° |
| C5 | C9 | C8 | H82 | 120.1° | 137.1° |
| C5 | C9 | C10 | H10 | 179.6° | 179.8° |
| C6 | C5 | C9 | C8 | 0.7° | 0.6° |
| C5 | C6 | C13 | N1 | 124.4° | 121.0° |
| C5 | C6 | C13 | H6 | 113.9° | 119.6° |
| C5 | C6 | N1 | H6 | 114.8° | 120.2° |
| C5 | C6 | C13 | C20 | 69.9° | 55.2° |
| C5 | C6 | C13 | O4 | 171.1° | 172.0° |
| C5 | C6 | N1 | C7 | 59.0° | 52.6° |
| C5 | C6 | N1 | C12 | 156.0° | 70.8° |
| C5 | C6 | C13 | H13 | 52.5° | 66.2° |
| C9 | C8 | C7 | H81 | 120.9° | 120.2° |
| C9 | C8 | C7 | H82 | 120.9° | 120.0° |
| C9 | C8 | C7 | N1 | 25.9° | 50.4° |
| C9 | C8 | C7 | H71 | 145.9° | 69.3° |
| C9 | C8 | C7 | H72 | 94.2° | 170.3° |
| C9 | C8 | H81 | H82 | 117.1° | 119.7° |
| C8 | C9 | C10 | H10 | 0.1° | 0.4° |
| C13 | C6 | N1 | H6 | 121.2° | 119.5° |
| C6 | C13 | C20 | O4 | 123.4° | 119.0° |
| C6 | C13 | C20 | H13 | 122.1° | 121.4° |
| C6 | C13 | O4 | H13 | 117.7° | 121.5° |
| C13 | C6 | N1 | C7 | 65.0° | 172.9° |
| C13 | C6 | N1 | C12 | 80.0° | 49.5° |
| C6 | C13 | C20 | C19 | 72.4° | 60.8° |
| C6 | C13 | C20 | C15 | 111.4° | 119.3° |
| C6 | C13 | O4 | C14 | 104.4° | 119.5° |
| C6 | N1 | C7 | C8 | 58.2° | 71.3° |
| N1 | C6 | C13 | C20 | 54.6° | 65.9° |
| N1 | C6 | C13 | O4 | 64.5° | 51.0° |
| C6 | N1 | C7 | C12 | 146.1° | 123.4° |
| C6 | N1 | C7 | H71 | 178.3° | 48.4° |
| C6 | N1 | C7 | H72 | 61.8° | 168.9° |
| C6 | N1 | C12 | H123 | 180.0° | 82.7° |
| C6 | N1 | C12 | H122 | 60.0° | 157.3° |
| C6 | N1 | C12 | H121 | 60.0° | 37.4° |
| N1 | C6 | C13 | H13 | 176.9° | 172.7° |
| C8 | C7 | N1 | H71 | 120.1° | 119.7° |
| C8 | C7 | N1 | H72 | 120.1° | 119.8° |
| C8 | C7 | N1 | C12 | 155.7° | 52.1° |
| C8 | C7 | H71 | H72 | 119.9° | 120.4° |
| C7 | C8 | H81 | H82 | 117.1° | 119.8° |
| C20 | C13 | O4 | H13 | 114.0° | 119.3° |
| C13 | C20 | C19 | C15 | 175.7° | 179.9° |
| C13 | C20 | C19 | C18 | 175.6° | 180.0° |
| C20 | C13 | O4 | C14 | 23.8° | 0.4° |
| C13 | C20 | C15 | C14 | 3.3° | 0.0° |
| C13 | C20 | C15 | C16 | 176.7° | 180.0° |
| C20 | C13 | C6 | H6 | 176.2° | 174.8° |
| C13 | C20 | C19 | H19 | 4.4° | 0.1° |
| O4 | C13 | C20 | C19 | 164.2° | 179.8° |
| O4 | C13 | C20 | C15 | 11.9° | 0.2° |
| C13 | O4 | C14 | C15 | 26.5° | 0.4° |
| C13 | O4 | C14 | O5 | 170.4° | 179.9° |
| O4 | C13 | C6 | H6 | 57.1° | 68.4° |
| C7 | N1 | C6 | H6 | 173.8° | 67.6° |
| N1 | C7 | H71 | H72 | 119.8° | 120.6° |
| N1 | C7 | C8 | H81 | 95.1° | 69.8° |
| N1 | C7 | C8 | H82 | 146.8° | 170.4° |
| C7 | N1 | C12 | H123 | 35.0° | 154.4° |
| C7 | N1 | C12 | H122 | 85.0° | 34.4° |
| C7 | N1 | C12 | H121 | 155.0° | 85.6° |
| C12 | N1 | C6 | H6 | 41.2° | 169.0° |
| C12 | N1 | C7 | H71 | 35.6° | 171.8° |
| C12 | N1 | C7 | H72 | 84.3° | 67.7° |
| N1 | C12 | H123 | H122 | 120.0° | 120.0° |
| N1 | C12 | H123 | H121 | 120.0° | 120.0° |
| N1 | C12 | H122 | H121 | 120.0° | 120.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C15 | C14 | 179.9° | 179.9° |
| C19 | C20 | C15 | C16 | 0.1° | 0.1° |
| C19 | C20 | C13 | H13 | 49.6° | 60.6° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C18 | C19 | C20 | C15 | 0.0° | 0.1° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | O7 | 179.8° | 180.0° |
| C20 | C15 | C14 | O4 | 18.5° | 0.3° |
| C20 | C15 | C14 | C16 | 180.0° | 180.0° |
| C20 | C15 | C14 | O5 | 179.8° | 180.0° |
| C20 | C15 | C16 | C17 | 0.2° | 0.0° |
| C20 | C15 | C16 | N6 | 179.9° | 180.0° |
| C15 | C20 | C13 | H13 | 126.5° | 119.3° |
| C15 | C20 | C19 | H19 | 179.9° | 180.0° |
| O4 | C14 | C15 | O5 | 161.7° | 179.7° |
| O4 | C14 | C15 | C16 | 161.5° | 179.7° |
| C14 | O4 | C13 | H13 | 137.8° | 118.9° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | O7 | 179.8° | 180.0° |
| C18 | C17 | C16 | N6 | 179.9° | 179.9° |
| C18 | C17 | O7 | C21 | 29.7° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C16 | N6 | 0.1° | 0.0° |
| C16 | C15 | C14 | O5 | 0.2° | 0.0° |
| C15 | C16 | C17 | N6 | 179.7° | 180.0° |
| C15 | C16 | C17 | O7 | 180.0° | 180.0° |
| C15 | C16 | N6 | H611 | 180.0° | 0.0° |
| C15 | C16 | N6 | H612 | 60.0° | 179.9° |
| C16 | C17 | O7 | C21 | 150.4° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | N6 | H611 | 0.3° | 180.0° |
| C17 | C16 | N6 | H612 | 119.7° | 0.1° |
| O7 | C17 | C16 | N6 | 0.3° | 0.0° |
| O7 | C17 | C18 | H18 | 0.2° | 0.0° |
| C17 | O7 | C21 | H211 | 180.0° | 180.0° |
| C17 | O7 | C21 | H212 | 60.0° | 60.0° |
| C17 | O7 | C21 | H213 | 60.0° | 60.0° |
| C16 | N6 | H611 | H612 | 120.0° | 179.9° |
| O7 | C21 | H211 | H212 | 120.0° | 120.0° |
| O7 | C21 | H211 | H213 | 120.0° | 120.0° |
| O7 | C21 | H212 | H213 | 120.0° | 120.1° |
| H6 | C6 | C13 | H13 | 61.4° | 53.4° |
| H113 | C11 | H111 | H112 | 120.0° | 120.0° |
| H71 | C7 | C8 | H81 | 25.0° | 170.5° |
| H71 | C7 | C8 | H82 | 93.1° | 50.7° |
| H72 | C7 | C8 | H81 | 144.9° | 50.0° |
| H72 | C7 | C8 | H82 | 26.7° | 69.7° |
| H123 | C12 | H122 | H121 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
