14A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.32Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.37Å | 1.33Å | |
| C2 | N4 | sing | 1.37Å | 1.31Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å | |
| N4 | O5 | sing | 1.42Å | 1.34Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| O5 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | O9 | sing | 1.43Å | 1.42Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| O9 | C10 | sing | 1.36Å | 1.39Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | CL16 | sing | 1.74Å | 1.70Å | |
| C13 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.48Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C17 | O18 | doub | 1.22Å | 1.23Å | |
| C17 | N19 | sing | 1.35Å | 1.35Å | |
| N19 | C20 | sing | 1.46Å | 1.50Å | |
| N19 | C23 | sing | 1.47Å | 1.49Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | C22 | doub | 1.31Å | 1.32Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.10Å | |
| C22 | H222 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.54Å | 1.53Å | |
| C23 | C27 | sing | 1.54Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | sing | 1.55Å | 1.48Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C25 | C26 | sing | 1.55Å | 1.52Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | C27 | sing | 1.54Å | 1.51Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 113.1° | 120.0° |
| N1 | C2 | N3 | 120.9° | 120.0° |
| N1 | C2 | N4 | 119.6° | 120.0° |
| N3 | C2 | N4 | 119.3° | 120.0° |
| C2 | N3 | HN31 | 108.1° | 120.0° |
| C2 | N3 | HN32 | 120.9° | 120.0° |
| C2 | N4 | O5 | 123.4° | 120.0° |
| C2 | N4 | HN4 | 107.3° | 120.0° |
| HN31 | N3 | HN32 | 108.1° | 120.0° |
| O5 | N4 | HN4 | 107.3° | 120.0° |
| N4 | O5 | C6 | 115.1° | 106.8° |
| O5 | C6 | C7 | 110.6° | 109.5° |
| O5 | C6 | H61 | 111.8° | 109.4° |
| O5 | C6 | H62 | 111.8° | 109.4° |
| C7 | C6 | H61 | 111.8° | 109.5° |
| C7 | C6 | H62 | 111.8° | 109.5° |
| C6 | C7 | C8 | 113.2° | 109.4° |
| C6 | C7 | H71 | 110.9° | 109.5° |
| C6 | C7 | H72 | 110.9° | 109.4° |
| H61 | C6 | H62 | 98.5° | 109.5° |
| C8 | C7 | H71 | 110.9° | 109.5° |
| C8 | C7 | H72 | 110.8° | 109.5° |
| C7 | C8 | O9 | 106.9° | 109.4° |
| C7 | C8 | H81 | 113.2° | 109.4° |
| C7 | C8 | H82 | 113.2° | 109.5° |
| H71 | C7 | H72 | 99.4° | 109.5° |
| O9 | C8 | H81 | 113.2° | 109.4° |
| O9 | C8 | H82 | 113.2° | 109.5° |
| C8 | O9 | C10 | 115.4° | 106.8° |
| H81 | C8 | H82 | 97.2° | 109.5° |
| O9 | C10 | C11 | 122.2° | 120.0° |
| O9 | C10 | C15 | 119.0° | 119.9° |
| C11 | C10 | C15 | 118.8° | 120.1° |
| C10 | C11 | C12 | 119.2° | 120.3° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C10 | C15 | C14 | 119.9° | 119.8° |
| C10 | C15 | H15 | 120.8° | 120.1° |
| C12 | C11 | H11 | 120.9° | 119.8° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | CL16 | 121.0° | 120.0° |
| C13 | C12 | CL16 | 118.8° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 121.3° | 119.8° |
| C13 | C14 | C17 | 118.4° | 120.1° |
| C15 | C14 | C17 | 120.3° | 120.1° |
| C14 | C15 | H15 | 119.3° | 120.1° |
| C14 | C17 | O18 | 114.8° | 120.0° |
| C14 | C17 | N19 | 125.8° | 120.0° |
| O18 | C17 | N19 | 119.3° | 120.0° |
| C17 | N19 | C20 | 119.7° | 120.0° |
| C17 | N19 | C23 | 111.9° | 120.0° |
| C20 | N19 | C23 | 121.9° | 120.0° |
| N19 | C20 | C21 | 118.9° | 109.4° |
| N19 | C20 | H201 | 108.8° | 109.5° |
| N19 | C20 | H202 | 108.8° | 109.5° |
| N19 | C23 | C24 | 104.5° | 110.0° |
| N19 | C23 | C27 | 105.0° | 110.0° |
| N19 | C23 | H23 | 112.8° | 110.0° |
| C21 | C20 | H201 | 108.8° | 109.5° |
| C21 | C20 | H202 | 108.8° | 109.4° |
| C20 | C21 | C22 | 125.0° | 120.0° |
| C20 | C21 | H21 | 125.8° | 120.0° |
| H201 | C20 | H202 | 101.2° | 109.5° |
| C22 | C21 | H21 | 109.2° | 120.0° |
| C21 | C22 | H221 | 125.0° | 120.0° |
| C21 | C22 | H222 | 109.2° | 120.0° |
| H221 | C22 | H222 | 125.7° | 120.0° |
| C24 | C23 | C27 | 100.7° | 106.6° |
| C24 | C23 | H23 | 116.4° | 110.0° |
| C23 | C24 | C25 | 110.7° | 104.2° |
| C23 | C24 | H241 | 111.8° | 110.5° |
| C23 | C24 | H242 | 111.8° | 110.5° |
| C27 | C23 | H23 | 116.0° | 110.1° |
| C23 | C27 | C26 | 109.4° | 106.6° |
| C23 | C27 | H271 | 112.3° | 110.0° |
| C23 | C27 | H272 | 112.3° | 110.0° |
| C25 | C24 | H241 | 111.7° | 110.5° |
| C25 | C24 | H242 | 111.8° | 110.5° |
| C24 | C25 | C26 | 105.8° | 102.7° |
| C24 | C25 | H251 | 113.6° | 110.7° |
| C24 | C25 | H252 | 113.6° | 110.7° |
| H241 | C24 | H242 | 98.6° | 110.6° |
| C26 | C25 | H251 | 113.6° | 110.8° |
| C26 | C25 | H252 | 113.6° | 110.8° |
| C25 | C26 | C27 | 106.8° | 104.2° |
| C25 | C26 | H261 | 113.2° | 110.5° |
| C25 | C26 | H262 | 113.2° | 110.5° |
| H251 | C25 | H252 | 96.9° | 110.8° |
| C27 | C26 | H261 | 113.2° | 110.5° |
| C27 | C26 | H262 | 113.2° | 110.5° |
| C26 | C27 | H271 | 112.2° | 110.0° |
| C26 | C27 | H272 | 112.3° | 110.0° |
| H261 | C26 | H262 | 97.2° | 110.5° |
| H271 | C27 | H272 | 98.2° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N4 | 176.2° | 180.0° |
| N1 | C2 | N3 | HN31 | 54.7° | 0.0° |
| N1 | C2 | N3 | HN32 | 180.0° | 179.8° |
| N1 | C2 | N4 | O5 | 170.2° | 0.0° |
| N1 | C2 | N4 | HN4 | 64.6° | 180.0° |
| HN1 | N1 | C2 | N3 | 63.6° | 180.0° |
| HN1 | N1 | C2 | N4 | 112.5° | 0.0° |
| C2 | N3 | HN31 | HN32 | 132.5° | 179.8° |
| N3 | C2 | N4 | O5 | 13.6° | 180.0° |
| N3 | C2 | N4 | HN4 | 111.7° | 0.0° |
| N4 | C2 | N3 | HN31 | 129.1° | 180.0° |
| N4 | C2 | N3 | HN32 | 3.8° | 0.2° |
| C2 | N4 | O5 | HN4 | 125.3° | 179.9° |
| C2 | N4 | O5 | C6 | 114.3° | 180.0° |
| N4 | O5 | C6 | C7 | 79.9° | 180.0° |
| N4 | O5 | C6 | H61 | 154.8° | 60.0° |
| N4 | O5 | C6 | H62 | 45.4° | 60.0° |
| HN4 | N4 | O5 | C6 | 10.9° | 0.1° |
| O5 | C6 | C7 | H61 | 125.3° | 120.0° |
| O5 | C6 | C7 | H62 | 125.3° | 120.0° |
| O5 | C6 | H61 | H62 | 117.7° | 120.0° |
| O5 | C6 | C7 | C8 | 70.1° | 180.0° |
| O5 | C6 | C7 | H71 | 164.6° | 60.0° |
| O5 | C6 | C7 | H72 | 55.2° | 60.0° |
| C7 | C6 | H61 | H62 | 117.7° | 120.1° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 116.7° | 120.0° |
| C6 | C7 | C8 | O9 | 86.8° | 180.0° |
| C6 | C7 | C8 | H81 | 38.5° | 60.1° |
| C6 | C7 | C8 | H82 | 148.0° | 60.0° |
| H61 | C6 | C7 | C8 | 55.2° | 60.0° |
| H61 | C6 | C7 | H71 | 70.1° | 180.0° |
| H61 | C6 | C7 | H72 | 179.5° | 60.0° |
| H62 | C6 | C7 | C8 | 164.6° | 60.0° |
| H62 | C6 | C7 | H71 | 39.3° | 59.9° |
| H62 | C6 | C7 | H72 | 70.1° | 180.0° |
| C8 | C7 | H71 | H72 | 116.7° | 120.1° |
| C7 | C8 | O9 | H81 | 125.3° | 119.9° |
| C7 | C8 | O9 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H82 | 119.1° | 120.1° |
| C7 | C8 | O9 | C10 | 165.7° | 180.0° |
| H71 | C7 | C8 | O9 | 147.9° | 60.1° |
| H71 | C7 | C8 | H81 | 86.8° | 180.0° |
| H71 | C7 | C8 | H82 | 22.7° | 60.0° |
| H72 | C7 | C8 | O9 | 38.5° | 60.0° |
| H72 | C7 | C8 | H81 | 163.8° | 59.9° |
| H72 | C7 | C8 | H82 | 86.8° | 180.0° |
| O9 | C8 | H81 | H82 | 119.1° | 120.0° |
| C8 | O9 | C10 | C11 | 4.4° | 0.0° |
| C8 | O9 | C10 | C15 | 175.8° | 179.7° |
| H81 | C8 | O9 | C10 | 69.1° | 60.1° |
| H82 | C8 | O9 | C10 | 40.4° | 60.0° |
| O9 | C10 | C11 | C15 | 179.8° | 179.7° |
| O9 | C10 | C11 | C12 | 179.8° | 179.9° |
| O9 | C10 | C11 | H11 | 0.2° | 0.0° |
| O9 | C10 | C15 | C14 | 179.5° | 179.8° |
| O9 | C10 | C15 | H15 | 0.5° | 0.2° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | CL16 | 179.3° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.5° |
| C11 | C10 | C15 | H15 | 179.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C11 | H11 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 1.0° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.5° |
| C10 | C15 | C14 | C17 | 179.0° | 179.8° |
| C11 | C12 | C13 | CL16 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C11 | C12 | C13 | H13 | 179.0° | 179.9° |
| H11 | C11 | C12 | C13 | 179.7° | 180.0° |
| H11 | C11 | C12 | CL16 | 0.7° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.3° | 0.3° |
| C12 | C13 | C14 | C17 | 179.3° | 180.0° |
| CL16 | C12 | C13 | C14 | 178.7° | 180.0° |
| CL16 | C12 | C13 | H13 | 1.3° | 0.1° |
| C13 | C14 | C15 | C17 | 178.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.0° | 179.9° |
| C13 | C14 | C17 | O18 | 128.7° | 136.5° |
| C13 | C14 | C17 | N19 | 54.7° | 43.4° |
| H13 | C13 | C14 | C15 | 178.6° | 179.8° |
| H13 | C13 | C14 | C17 | 0.6° | 0.1° |
| C15 | C14 | C17 | O18 | 49.3° | 43.3° |
| C15 | C14 | C17 | N19 | 127.3° | 136.8° |
| C17 | C14 | C15 | H15 | 1.0° | 0.2° |
| C14 | C17 | O18 | N19 | 176.9° | 179.9° |
| C14 | C17 | N19 | C20 | 170.6° | 1.1° |
| C14 | C17 | N19 | C23 | 18.4° | 178.8° |
| O18 | C17 | N19 | C20 | 5.9° | 178.8° |
| O18 | C17 | N19 | C23 | 158.2° | 1.3° |
| C17 | N19 | C20 | C23 | 149.4° | 179.9° |
| C17 | N19 | C20 | C21 | 50.5° | 106.8° |
| C17 | N19 | C20 | H201 | 175.7° | 13.1° |
| C17 | N19 | C20 | H202 | 74.8° | 133.2° |
| C17 | N19 | C23 | C24 | 131.3° | 71.9° |
| C17 | N19 | C23 | C27 | 123.2° | 45.2° |
| C17 | N19 | C23 | H23 | 4.0° | 166.7° |
| N19 | C20 | C21 | H201 | 125.3° | 120.0° |
| N19 | C20 | C21 | H202 | 125.3° | 120.0° |
| N19 | C20 | H201 | H202 | 114.5° | 120.1° |
| N19 | C20 | C21 | C22 | 145.8° | 120.7° |
| N19 | C20 | C21 | H21 | 34.2° | 59.3° |
| C20 | N19 | C23 | C24 | 77.2° | 107.9° |
| C20 | N19 | C23 | C27 | 28.4° | 134.9° |
| C20 | N19 | C23 | H23 | 155.5° | 13.5° |
| C23 | N19 | C20 | C21 | 98.9° | 73.3° |
| C23 | N19 | C20 | H201 | 26.3° | 166.8° |
| C23 | N19 | C20 | H202 | 135.8° | 46.7° |
| N19 | C23 | C24 | C27 | 108.7° | 119.3° |
| N19 | C23 | C24 | H23 | 125.1° | 121.4° |
| N19 | C23 | C27 | H23 | 125.2° | 121.4° |
| N19 | C23 | C24 | C25 | 134.5° | 142.9° |
| N19 | C23 | C24 | H241 | 100.2° | 24.2° |
| N19 | C23 | C24 | H242 | 9.3° | 98.4° |
| N19 | C23 | C27 | C26 | 131.6° | 119.3° |
| N19 | C23 | C27 | H271 | 6.4° | 121.4° |
| N19 | C23 | C27 | H272 | 103.1° | 0.0° |
| C21 | C20 | H201 | H202 | 114.5° | 119.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H221 | 180.0° | 180.0° |
| C20 | C21 | C22 | H222 | 0.0° | 0.0° |
| H201 | C20 | C21 | C22 | 20.6° | 119.3° |
| H201 | C20 | C21 | H21 | 159.5° | 60.7° |
| H202 | C20 | C21 | C22 | 88.9° | 0.7° |
| H202 | C20 | C21 | H21 | 91.1° | 179.3° |
| C21 | C22 | H221 | H222 | 180.0° | 180.0° |
| H21 | C21 | C22 | H221 | 0.0° | 0.0° |
| H21 | C21 | C22 | H222 | 180.0° | 179.9° |
| C24 | C23 | C27 | H23 | 126.5° | 119.3° |
| C23 | C24 | C25 | H241 | 125.3° | 118.6° |
| C23 | C24 | C25 | H242 | 125.3° | 118.7° |
| C23 | C24 | H241 | H242 | 117.7° | 122.6° |
| C23 | C24 | C25 | C26 | 18.7° | 37.9° |
| C23 | C24 | C25 | H251 | 106.6° | 80.4° |
| C23 | C24 | C25 | H252 | 143.9° | 156.3° |
| C24 | C23 | C27 | C26 | 23.3° | 0.0° |
| C24 | C23 | C27 | H271 | 101.9° | 119.3° |
| C24 | C23 | C27 | H272 | 148.6° | 119.3° |
| C27 | C23 | C24 | C25 | 25.8° | 23.6° |
| C27 | C23 | C24 | H241 | 151.1° | 95.1° |
| C27 | C23 | C24 | H242 | 99.4° | 142.3° |
| C23 | C27 | C26 | C25 | 13.4° | 23.6° |
| C23 | C27 | C26 | H271 | 125.3° | 119.3° |
| C23 | C27 | C26 | H272 | 125.3° | 119.3° |
| C23 | C27 | C26 | H261 | 111.8° | 142.3° |
| C23 | C27 | C26 | H262 | 138.7° | 95.1° |
| C23 | C27 | H271 | H272 | 118.2° | 121.4° |
| H23 | C23 | C24 | C25 | 100.4° | 95.7° |
| H23 | C23 | C24 | H241 | 24.9° | 145.6° |
| H23 | C23 | C24 | H242 | 134.4° | 22.9° |
| H23 | C23 | C27 | C26 | 103.2° | 119.3° |
| H23 | C23 | C27 | H271 | 131.6° | 0.0° |
| H23 | C23 | C27 | H272 | 22.1° | 121.4° |
| C25 | C24 | H241 | H242 | 117.6° | 122.7° |
| C24 | C25 | C26 | H251 | 125.3° | 118.3° |
| C24 | C25 | C26 | H252 | 125.3° | 118.3° |
| C24 | C25 | H251 | H252 | 119.5° | 123.3° |
| C24 | C25 | C26 | C27 | 3.0° | 37.9° |
| C24 | C25 | C26 | H261 | 128.3° | 156.7° |
| C24 | C25 | C26 | H262 | 122.2° | 80.8° |
| H241 | C24 | C25 | C26 | 144.0° | 80.7° |
| H241 | C24 | C25 | H251 | 18.7° | 160.9° |
| H241 | C24 | C25 | H252 | 90.8° | 37.6° |
| H242 | C24 | C25 | C26 | 106.6° | 156.6° |
| H242 | C24 | C25 | H251 | 128.2° | 38.2° |
| H242 | C24 | C25 | H252 | 18.7° | 85.1° |
| C26 | C25 | H251 | H252 | 119.5° | 123.4° |
| C25 | C26 | C27 | H261 | 125.3° | 118.7° |
| C25 | C26 | C27 | H262 | 125.3° | 118.7° |
| C25 | C26 | H261 | H262 | 119.1° | 122.5° |
| C25 | C26 | C27 | H271 | 111.8° | 95.7° |
| C25 | C26 | C27 | H272 | 138.7° | 142.9° |
| H251 | C25 | C26 | C27 | 122.2° | 80.4° |
| H251 | C25 | C26 | H261 | 3.1° | 38.4° |
| H251 | C25 | C26 | H262 | 112.5° | 160.9° |
| H252 | C25 | C26 | C27 | 128.3° | 156.2° |
| H252 | C25 | C26 | H261 | 106.4° | 85.0° |
| H252 | C25 | C26 | H262 | 3.0° | 37.5° |
| C27 | C26 | H261 | H262 | 119.1° | 122.6° |
| C26 | C27 | H271 | H272 | 118.2° | 121.4° |
| H261 | C26 | C27 | H271 | 122.9° | 23.0° |
| H261 | C26 | C27 | H272 | 13.5° | 98.4° |
| H262 | C26 | C27 | H271 | 13.4° | 145.6° |
| H262 | C26 | C27 | H272 | 96.0° | 24.2° |
