37A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C9 | doub | 1.23Å | 1.23Å | |
| C9 | C6 | sing | 1.50Å | 1.51Å | |
| C9 | N3 | sing | 1.38Å | 1.33Å | |
| C6 | C5 | sing | 1.52Å | 1.52Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | O3 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| N1 | C3 | sing | 1.48Å | 1.46Å | |
| N1 | C21 | sing | 1.41Å | 1.34Å | |
| C21 | O1 | doub | 1.23Å | 1.23Å | |
| C21 | N2 | sing | 1.38Å | 1.33Å | |
| N2 | O4 | sing | 1.40Å | 1.40Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O3 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.45Å | 1.46Å | |
| N3 | HN3 | sing | 1.02Å | 1.00Å | |
| C12 | C13 | sing | 1.50Å | 1.52Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C19 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.45Å | 1.50Å | Aromatic |
| C16 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C18 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C2 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C20 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C10 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C9 | C6 | 120.0° | 119.6° |
| O6 | C9 | N3 | 124.0° | 126.4° |
| C6 | C9 | N3 | 116.0° | 114.0° |
| C9 | C6 | C5 | 113.1° | 112.3° |
| C9 | C6 | O2 | 112.2° | 105.9° |
| C9 | C6 | H6 | 103.0° | 108.3° |
| C9 | N3 | C12 | 124.2° | 123.2° |
| C9 | N3 | HN3 | 117.9° | 118.4° |
| C5 | C6 | O2 | 102.1° | 105.2° |
| C5 | C6 | H6 | 113.0° | 114.0° |
| C6 | C5 | C7 | 108.5° | 113.0° |
| C6 | C5 | O3 | 103.5° | 102.0° |
| C6 | C5 | H5 | 113.2° | 113.6° |
| O2 | C6 | H6 | 113.9° | 110.8° |
| C6 | O2 | C1 | 108.9° | 104.9° |
| O2 | C1 | C3 | 109.8° | 108.5° |
| O2 | C1 | O3 | 105.4° | 108.3° |
| O2 | C1 | H1 | 110.7° | 110.0° |
| C7 | C5 | O3 | 107.3° | 106.9° |
| C7 | C5 | H5 | 109.7° | 110.8° |
| C5 | C7 | N1 | 108.1° | 112.8° |
| C5 | C7 | H71 | 109.9° | 110.8° |
| C5 | C7 | H72 | 110.2° | 109.6° |
| O3 | C5 | H5 | 114.3° | 110.0° |
| C5 | O3 | C1 | 103.7° | 100.8° |
| N1 | C7 | H71 | 109.9° | 109.9° |
| N1 | C7 | H72 | 110.2° | 105.7° |
| C7 | N1 | C3 | 116.9° | 116.6° |
| C7 | N1 | C21 | 124.4° | 118.6° |
| H71 | C7 | H72 | 108.4° | 107.8° |
| C3 | N1 | C21 | 118.6° | 124.1° |
| N1 | C3 | C1 | 104.3° | 111.3° |
| N1 | C3 | H31 | 111.2° | 106.4° |
| N1 | C3 | H32 | 112.3° | 109.4° |
| N1 | C21 | O1 | 120.3° | 122.8° |
| N1 | C21 | N2 | 120.3° | 114.9° |
| O1 | C21 | N2 | 119.4° | 122.3° |
| C21 | N2 | O4 | 119.9° | 115.3° |
| C21 | N2 | HN2 | 120.0° | 125.8° |
| O4 | N2 | HN2 | 120.1° | 115.7° |
| N2 | O4 | HO4 | 109.5° | 100.1° |
| C1 | C3 | H31 | 111.2° | 110.6° |
| C1 | C3 | H32 | 112.3° | 109.7° |
| C3 | C1 | O3 | 105.5° | 108.1° |
| C3 | C1 | H1 | 110.6° | 111.5° |
| H31 | C3 | H32 | 105.6° | 109.4° |
| O3 | C1 | H1 | 114.6° | 110.3° |
| C12 | N3 | HN3 | 117.9° | 118.4° |
| N3 | C12 | C13 | 109.9° | 112.0° |
| N3 | C12 | H121 | 109.3° | 107.9° |
| N3 | C12 | H122 | 109.2° | 107.8° |
| C13 | C12 | H121 | 109.3° | 110.6° |
| C13 | C12 | H122 | 109.2° | 111.1° |
| C12 | C13 | C14 | 119.7° | 119.6° |
| C12 | C13 | C15 | 121.3° | 119.6° |
| H121 | C12 | H122 | 109.8° | 107.3° |
| C14 | C13 | C15 | 118.9° | 120.7° |
| C13 | C14 | C16 | 121.0° | 119.7° |
| C13 | C14 | H14 | 119.5° | 120.9° |
| C13 | C15 | C19 | 120.1° | 119.6° |
| C13 | C15 | H15 | 119.9° | 120.8° |
| C19 | C15 | H15 | 119.9° | 119.5° |
| C15 | C19 | C17 | 120.8° | 120.0° |
| C15 | C19 | H19 | 119.6° | 119.1° |
| C17 | C19 | H19 | 119.6° | 120.9° |
| C19 | C17 | C16 | 118.8° | 120.0° |
| C19 | C17 | C18 | 120.8° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C17 | C16 | C14 | 120.3° | 119.9° |
| C17 | C16 | H16 | 119.8° | 120.9° |
| C17 | C18 | C11 | 121.6° | 120.0° |
| C17 | C18 | C20 | 119.3° | 120.0° |
| C14 | C16 | H16 | 119.9° | 119.2° |
| C16 | C14 | H14 | 119.5° | 119.5° |
| C11 | C18 | C20 | 119.1° | 120.0° |
| C18 | C11 | C2 | 120.4° | 120.0° |
| C18 | C11 | H11 | 119.8° | 120.9° |
| C18 | C20 | C10 | 120.6° | 120.0° |
| C18 | C20 | H20 | 119.7° | 120.8° |
| C2 | C11 | H11 | 119.8° | 119.1° |
| C11 | C2 | C4 | 120.2° | 120.0° |
| C11 | C2 | H2 | 119.9° | 120.0° |
| C4 | C2 | H2 | 119.9° | 120.0° |
| C2 | C4 | C10 | 119.7° | 120.0° |
| C2 | C4 | H4 | 120.1° | 120.0° |
| C10 | C20 | H20 | 119.7° | 119.2° |
| C20 | C10 | C4 | 120.0° | 120.0° |
| C20 | C10 | H10 | 120.0° | 120.0° |
| C4 | C10 | H10 | 120.0° | 120.0° |
| C10 | C4 | H4 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C9 | C6 | N3 | 179.3° | 179.9° |
| O6 | C9 | C6 | C5 | 62.5° | 113.2° |
| O6 | C9 | C6 | O2 | 177.3° | 1.1° |
| O6 | C9 | C6 | H6 | 59.8° | 120.0° |
| O6 | C9 | N3 | C12 | 0.0° | 0.0° |
| O6 | C9 | N3 | HN3 | 180.0° | 180.0° |
| C9 | C6 | C5 | O2 | 120.7° | 114.7° |
| C9 | C6 | C5 | H6 | 116.5° | 123.7° |
| C9 | C6 | O2 | H6 | 116.5° | 117.3° |
| C9 | C6 | O2 | C1 | 112.5° | 111.1° |
| C9 | C6 | C5 | C7 | 156.0° | 162.8° |
| C9 | C6 | C5 | O3 | 90.3° | 82.9° |
| C9 | C6 | C5 | H5 | 34.0° | 35.5° |
| C6 | C9 | N3 | C12 | 179.2° | 179.9° |
| C6 | C9 | N3 | HN3 | 0.7° | 0.1° |
| N3 | C9 | C6 | C5 | 118.2° | 66.9° |
| N3 | C9 | C6 | O2 | 3.4° | 178.8° |
| N3 | C9 | C6 | H6 | 119.5° | 59.9° |
| C9 | N3 | C12 | HN3 | 180.0° | 180.0° |
| C9 | N3 | C12 | C13 | 144.7° | 90.0° |
| C9 | N3 | C12 | H121 | 95.3° | 32.0° |
| C9 | N3 | C12 | H122 | 24.9° | 147.6° |
| C5 | C6 | O2 | H6 | 122.1° | 123.7° |
| C5 | C6 | O2 | C1 | 8.9° | 8.0° |
| C6 | C5 | C7 | O3 | 111.2° | 111.4° |
| C6 | C5 | C7 | H5 | 124.1° | 128.8° |
| C6 | C5 | O3 | H5 | 123.5° | 120.8° |
| C6 | C5 | C7 | N1 | 56.4° | 57.0° |
| C6 | C5 | C7 | H71 | 176.4° | 66.6° |
| C6 | C5 | C7 | H72 | 64.2° | 174.6° |
| C6 | C5 | O3 | C1 | 40.9° | 42.1° |
| O2 | C6 | C5 | C7 | 83.3° | 82.5° |
| O2 | C6 | C5 | O3 | 30.4° | 31.9° |
| O2 | C6 | C5 | H5 | 154.7° | 150.2° |
| C6 | O2 | C1 | C3 | 97.3° | 98.0° |
| C6 | O2 | C1 | O3 | 15.9° | 19.2° |
| C6 | O2 | C1 | H1 | 140.4° | 139.7° |
| H6 | C6 | O2 | C1 | 131.0° | 131.7° |
| H6 | C6 | C5 | C7 | 39.5° | 39.1° |
| H6 | C6 | C5 | O3 | 153.2° | 153.5° |
| H6 | C6 | C5 | H5 | 82.6° | 88.2° |
| O2 | C1 | O3 | C5 | 35.6° | 39.4° |
| O2 | C1 | C3 | N1 | 47.1° | 62.5° |
| O2 | C1 | C3 | O3 | 113.1° | 117.2° |
| O2 | C1 | C3 | H1 | 122.4° | 121.3° |
| O2 | C1 | C3 | H31 | 72.9° | 179.4° |
| O2 | C1 | C3 | H32 | 169.0° | 58.7° |
| O2 | C1 | O3 | H1 | 121.9° | 120.4° |
| C7 | C5 | O3 | H5 | 121.9° | 120.4° |
| C5 | C7 | N1 | H71 | 120.0° | 124.1° |
| C5 | C7 | N1 | H72 | 120.5° | 119.8° |
| C5 | C7 | H71 | H72 | 120.5° | 119.9° |
| C5 | C7 | N1 | C3 | 46.3° | 31.3° |
| C5 | C7 | N1 | C21 | 133.1° | 158.1° |
| C7 | C5 | O3 | C1 | 73.6° | 76.7° |
| O3 | C5 | C7 | N1 | 54.8° | 54.3° |
| O3 | C5 | C7 | H71 | 65.2° | 178.0° |
| O3 | C5 | C7 | H72 | 175.3° | 63.2° |
| C5 | O3 | C1 | C3 | 80.5° | 77.9° |
| C5 | O3 | C1 | H1 | 157.6° | 159.8° |
| H5 | C5 | C7 | N1 | 179.5° | 174.2° |
| H5 | C5 | C7 | H71 | 59.5° | 62.2° |
| H5 | C5 | C7 | H72 | 60.0° | 56.7° |
| H5 | C5 | O3 | C1 | 164.5° | 162.9° |
| N1 | C7 | H71 | H72 | 120.6° | 114.8° |
| C7 | N1 | C3 | C21 | 179.4° | 170.1° |
| C7 | N1 | C21 | O1 | 145.0° | 0.0° |
| C7 | N1 | C21 | N2 | 34.5° | 179.8° |
| C7 | N1 | C3 | C1 | 51.0° | 30.9° |
| C7 | N1 | C3 | H31 | 170.9° | 89.7° |
| C7 | N1 | C3 | H32 | 71.0° | 152.3° |
| H71 | C7 | N1 | C3 | 73.7° | 155.4° |
| H71 | C7 | N1 | C21 | 106.9° | 34.0° |
| H72 | C7 | N1 | C3 | 166.8° | 88.5° |
| H72 | C7 | N1 | C21 | 12.5° | 82.1° |
| C3 | N1 | C21 | O1 | 35.6° | 169.9° |
| C3 | N1 | C21 | N2 | 144.9° | 10.3° |
| N1 | C3 | C1 | H31 | 120.0° | 118.1° |
| N1 | C3 | C1 | H32 | 121.9° | 121.2° |
| N1 | C3 | H31 | H32 | 122.1° | 118.1° |
| N1 | C3 | C1 | O3 | 66.0° | 54.7° |
| N1 | C3 | C1 | H1 | 169.5° | 176.2° |
| N1 | C21 | O1 | N2 | 179.5° | 179.8° |
| N1 | C21 | N2 | O4 | 175.2° | 179.8° |
| N1 | C21 | N2 | HN2 | 4.8° | 21.3° |
| C21 | N1 | C3 | C1 | 128.5° | 159.0° |
| C21 | N1 | C3 | H31 | 8.5° | 80.4° |
| C21 | N1 | C3 | H32 | 109.6° | 37.7° |
| O1 | C21 | N2 | O4 | 4.3° | 0.0° |
| O1 | C21 | N2 | HN2 | 175.7° | 159.0° |
| C21 | N2 | O4 | HN2 | 180.0° | 161.1° |
| C21 | N2 | O4 | HO4 | 32.6° | 97.0° |
| HN2 | N2 | O4 | HO4 | 147.4° | 101.8° |
| C1 | C3 | H31 | H32 | 122.1° | 120.9° |
| C3 | C1 | O3 | H1 | 121.9° | 122.2° |
| H31 | C3 | C1 | O3 | 174.0° | 63.4° |
| H31 | C3 | C1 | H1 | 49.5° | 58.1° |
| H32 | C3 | C1 | O3 | 55.9° | 175.9° |
| H32 | C3 | C1 | H1 | 68.6° | 62.6° |
| N3 | C12 | C13 | H121 | 120.0° | 120.4° |
| N3 | C12 | C13 | H122 | 119.8° | 120.6° |
| N3 | C12 | H121 | H122 | 119.8° | 115.9° |
| N3 | C12 | C13 | C14 | 59.9° | 90.0° |
| N3 | C12 | C13 | C15 | 120.8° | 90.0° |
| HN3 | N3 | C12 | C13 | 35.3° | 90.0° |
| HN3 | N3 | C12 | H121 | 84.7° | 148.0° |
| HN3 | N3 | C12 | H122 | 155.1° | 32.4° |
| C13 | C12 | H121 | H122 | 119.8° | 121.3° |
| C12 | C13 | C14 | C15 | 179.3° | 179.9° |
| C12 | C13 | C15 | C19 | 179.6° | 179.9° |
| C12 | C13 | C15 | H15 | 0.4° | 0.1° |
| C12 | C13 | C14 | C16 | 179.9° | 179.9° |
| C12 | C13 | C14 | H14 | 0.1° | 0.1° |
| H121 | C12 | C13 | C14 | 60.1° | 30.4° |
| H121 | C12 | C13 | C15 | 119.2° | 149.6° |
| H122 | C12 | C13 | C14 | 179.7° | 149.4° |
| H122 | C12 | C13 | C15 | 1.0° | 30.6° |
| C14 | C13 | C15 | C19 | 0.3° | 0.0° |
| C14 | C13 | C15 | H15 | 179.7° | 180.0° |
| C13 | C14 | C16 | C17 | 1.0° | 0.0° |
| C13 | C14 | C16 | H14 | 180.0° | 179.9° |
| C13 | C14 | C16 | H16 | 179.0° | 179.9° |
| C13 | C15 | C19 | H15 | 180.0° | 180.0° |
| C13 | C15 | C19 | C17 | 0.0° | 0.0° |
| C13 | C15 | C19 | H19 | 180.0° | 180.0° |
| C15 | C13 | C14 | C16 | 0.8° | 0.0° |
| C15 | C13 | C14 | H14 | 179.2° | 179.9° |
| C15 | C19 | C17 | H19 | 180.0° | 180.0° |
| C15 | C19 | C17 | C16 | 0.2° | 0.0° |
| C15 | C19 | C17 | C18 | 179.2° | 180.0° |
| H15 | C15 | C19 | C17 | 180.0° | 180.0° |
| H15 | C15 | C19 | H19 | 0.0° | 0.1° |
| C19 | C17 | C16 | C18 | 179.0° | 180.0° |
| C19 | C17 | C16 | C14 | 0.7° | 0.0° |
| C19 | C17 | C16 | H16 | 179.3° | 179.9° |
| C19 | C17 | C18 | C11 | 150.2° | 90.0° |
| C19 | C17 | C18 | C20 | 30.7° | 90.0° |
| H19 | C19 | C17 | C16 | 179.8° | 179.9° |
| H19 | C19 | C17 | C18 | 0.8° | 0.1° |
| C17 | C16 | C14 | H16 | 180.0° | 179.9° |
| C17 | C16 | C14 | H14 | 179.0° | 179.9° |
| C16 | C17 | C18 | C11 | 30.8° | 90.0° |
| C16 | C17 | C18 | C20 | 148.3° | 90.0° |
| C18 | C17 | C16 | C14 | 179.6° | 180.0° |
| C18 | C17 | C16 | H16 | 0.3° | 0.1° |
| C17 | C18 | C11 | C20 | 179.1° | 179.9° |
| C17 | C18 | C11 | C2 | 179.6° | 180.0° |
| C17 | C18 | C11 | H11 | 0.4° | 0.0° |
| C17 | C18 | C20 | C10 | 180.0° | 180.0° |
| C17 | C18 | C20 | H20 | 0.0° | 0.1° |
| H16 | C16 | C14 | H14 | 1.0° | 0.2° |
| C18 | C11 | C2 | H11 | 180.0° | 180.0° |
| C18 | C11 | C2 | C4 | 0.0° | 0.0° |
| C18 | C11 | C2 | H2 | 180.0° | 180.0° |
| C11 | C18 | C20 | C10 | 0.9° | 0.1° |
| C11 | C18 | C20 | H20 | 179.1° | 180.0° |
| C20 | C18 | C11 | C2 | 0.6° | 0.0° |
| C20 | C18 | C11 | H11 | 179.5° | 180.0° |
| C18 | C20 | C10 | H20 | 180.0° | 179.9° |
| C18 | C20 | C10 | C4 | 0.6° | 0.1° |
| C18 | C20 | C10 | H10 | 179.4° | 180.0° |
| C11 | C2 | C4 | H2 | 180.0° | 179.9° |
| C11 | C2 | C4 | C10 | 0.2° | 0.0° |
| C11 | C2 | C4 | H4 | 179.8° | 180.0° |
| H11 | C11 | C2 | C4 | 180.0° | 180.0° |
| H11 | C11 | C2 | H2 | 0.0° | 0.0° |
| C2 | C4 | C10 | C20 | 0.1° | 0.0° |
| C2 | C4 | C10 | H4 | 180.0° | 180.0° |
| C2 | C4 | C10 | H10 | 179.9° | 180.0° |
| H2 | C2 | C4 | C10 | 179.8° | 180.0° |
| H2 | C2 | C4 | H4 | 0.2° | 0.1° |
| C20 | C10 | C4 | H10 | 180.0° | 180.0° |
| C20 | C10 | C4 | H4 | 179.9° | 180.0° |
| H20 | C20 | C10 | C4 | 179.3° | 180.0° |
| H20 | C20 | C10 | H10 | 0.6° | 0.1° |
| H10 | C10 | C4 | H4 | 0.1° | 0.0° |
