C6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.42Å | |
| C2 | N | sing | 1.47Å | 1.45Å | |
| C3 | N | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | N | sing | 1.47Å | 1.47Å | |
| C5 | O1 | sing | 1.43Å | 1.39Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.50Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.48Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | CAI | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | P | sing | 1.54Å | 1.51Å | |
| P | O4 | doub | 1.55Å | 1.49Å | |
| P | O1 | sing | 1.61Å | 1.58Å | |
| P | O2 | sing | 1.61Å | 1.60Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | CAI | sing | 1.38Å | 1.52Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C2 | 134.7° | 109.4° |
| C1 | N | C3 | 112.6° | 109.4° |
| C1 | N | C4 | 83.9° | 109.5° |
| N | C1 | H11C | 109.5° | 109.4° |
| N | C1 | H12C | 109.4° | 109.5° |
| N | C1 | H13C | 109.5° | 109.5° |
| C2 | N | C3 | 112.0° | 109.5° |
| C2 | N | C4 | 84.6° | 109.5° |
| N | C2 | H21C | 109.5° | 109.4° |
| N | C2 | H22C | 109.5° | 109.5° |
| N | C2 | H23C | 109.5° | 109.5° |
| C3 | N | C4 | 114.9° | 109.5° |
| N | C3 | H31C | 109.5° | 109.5° |
| N | C3 | H32C | 109.5° | 109.4° |
| N | C3 | H33C | 109.5° | 109.5° |
| C5 | C4 | N | 113.2° | 109.5° |
| C4 | C5 | O1 | 106.1° | 109.4° |
| C5 | C4 | H41C | 108.6° | 109.4° |
| C5 | C4 | H42C | 108.5° | 109.4° |
| C4 | C5 | H51C | 110.3° | 109.5° |
| C4 | C5 | H52C | 110.3° | 109.5° |
| N | C4 | H41C | 108.5° | 109.5° |
| N | C4 | H42C | 108.6° | 109.5° |
| C5 | O1 | P | 122.9° | 123.0° |
| O1 | C5 | H51C | 110.3° | 109.4° |
| O1 | C5 | H52C | 110.3° | 109.5° |
| C11 | C10 | C9 | 120.8° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C10 | C9 | C8 | 121.0° | 120.0° |
| C10 | C9 | CAI | 119.4° | 119.9° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.1° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C7 | C6 | O2 | 112.0° | 109.5° |
| C6 | C7 | C8 | 112.6° | 109.5° |
| C7 | C6 | H61C | 108.8° | 109.4° |
| C7 | C6 | H62C | 108.9° | 109.5° |
| C6 | C7 | H71C | 108.7° | 109.5° |
| C6 | C7 | H72C | 108.7° | 109.5° |
| C6 | O2 | P | 118.2° | 123.0° |
| O2 | C6 | H61C | 108.9° | 109.5° |
| O2 | C6 | H62C | 108.8° | 109.5° |
| C7 | C8 | C9 | 112.7° | 109.5° |
| C8 | C7 | H71C | 108.7° | 109.5° |
| C8 | C7 | H72C | 108.7° | 109.4° |
| C7 | C8 | H81C | 108.7° | 109.5° |
| C7 | C8 | H82C | 108.7° | 109.4° |
| C8 | C9 | CAI | 119.6° | 120.1° |
| C9 | C8 | H81C | 108.7° | 109.5° |
| C9 | C8 | H82C | 108.7° | 109.5° |
| C9 | CAI | C13 | 120.1° | 120.0° |
| C9 | CAI | HAI | 120.0° | 119.9° |
| O3 | P | O4 | 101.4° | 109.5° |
| O3 | P | O1 | 111.5° | 109.5° |
| O3 | P | O2 | 112.2° | 109.4° |
| O4 | P | O1 | 111.7° | 109.5° |
| O4 | P | O2 | 113.5° | 109.5° |
| O1 | P | O2 | 106.7° | 109.5° |
| C12 | C13 | CAI | 120.5° | 120.0° |
| C13 | C12 | H12 | 120.3° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | CAI | HAI | 119.9° | 120.0° |
| CAI | C13 | H13 | 119.8° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H21C | C2 | H23C | 109.4° | 109.5° |
| H22C | C2 | H23C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.4° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.4° | 109.4° |
| H81C | C8 | H82C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C2 | C3 | 169.4° | 119.9° |
| C1 | N | C2 | C4 | 76.0° | 120.0° |
| C1 | N | C3 | C4 | 93.9° | 120.0° |
| C1 | N | C4 | C5 | 106.7° | 175.2° |
| N | C1 | H11C | H12C | 120.0° | 120.0° |
| N | C1 | H11C | H13C | 120.0° | 120.0° |
| N | C1 | H12C | H13C | 120.0° | 120.1° |
| C1 | N | C2 | H21C | 180.0° | 180.0° |
| C1 | N | C2 | H22C | 60.0° | 60.1° |
| C1 | N | C2 | H23C | 60.0° | 60.0° |
| C1 | N | C3 | H31C | 180.0° | 49.9° |
| C1 | N | C3 | H32C | 60.0° | 70.1° |
| C1 | N | C3 | H33C | 60.0° | 170.0° |
| C1 | N | C4 | H41C | 13.9° | 55.3° |
| C1 | N | C4 | H42C | 132.8° | 64.8° |
| C2 | N | C3 | C4 | 94.3° | 120.1° |
| C2 | N | C4 | C5 | 117.3° | 55.3° |
| C2 | N | C1 | H11C | 180.0° | 60.0° |
| C2 | N | C1 | H12C | 60.0° | 180.0° |
| C2 | N | C1 | H13C | 60.0° | 60.0° |
| N | C2 | H21C | H22C | 120.0° | 120.0° |
| N | C2 | H21C | H23C | 120.0° | 120.0° |
| N | C2 | H22C | H23C | 120.0° | 120.0° |
| C2 | N | C3 | H31C | 8.2° | 70.0° |
| C2 | N | C3 | H32C | 128.2° | 170.0° |
| C2 | N | C3 | H33C | 111.8° | 50.0° |
| C2 | N | C4 | H41C | 122.2° | 64.7° |
| C2 | N | C4 | H42C | 3.3° | 175.2° |
| C3 | N | C4 | C5 | 5.5° | 64.8° |
| C3 | N | C1 | H11C | 10.7° | 180.0° |
| C3 | N | C1 | H12C | 130.7° | 60.0° |
| C3 | N | C1 | H13C | 109.3° | 60.0° |
| C3 | N | C2 | H21C | 10.7° | 60.0° |
| C3 | N | C2 | H22C | 109.4° | 180.0° |
| C3 | N | C2 | H23C | 130.6° | 59.9° |
| N | C3 | H31C | H32C | 120.0° | 120.0° |
| N | C3 | H31C | H33C | 120.0° | 120.0° |
| N | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | N | C4 | H41C | 126.0° | 175.2° |
| C3 | N | C4 | H42C | 115.1° | 55.2° |
| C5 | C4 | N | H41C | 120.5° | 120.0° |
| C5 | C4 | N | H42C | 120.6° | 120.0° |
| C4 | C5 | O1 | H51C | 119.5° | 120.0° |
| C4 | C5 | O1 | H52C | 119.5° | 120.0° |
| C4 | C5 | O1 | P | 165.8° | 180.0° |
| C5 | C4 | H41C | H42C | 118.3° | 119.9° |
| C4 | C5 | H51C | H52C | 121.6° | 120.0° |
| N | C4 | C5 | O1 | 154.3° | 67.7° |
| C4 | N | C1 | H11C | 103.8° | 60.0° |
| C4 | N | C1 | H12C | 16.2° | 59.9° |
| C4 | N | C1 | H13C | 136.2° | 180.0° |
| C4 | N | C2 | H21C | 104.0° | 60.0° |
| C4 | N | C2 | H22C | 135.9° | 59.9° |
| C4 | N | C2 | H23C | 15.9° | 180.0° |
| C4 | N | C3 | H31C | 86.1° | 169.9° |
| C4 | N | C3 | H32C | 33.9° | 49.9° |
| C4 | N | C3 | H33C | 153.8° | 70.1° |
| N | C4 | H41C | H42C | 118.3° | 120.1° |
| N | C4 | C5 | H51C | 34.8° | 172.4° |
| N | C4 | C5 | H52C | 86.3° | 52.3° |
| C5 | O1 | P | O3 | 88.4° | 65.0° |
| C5 | O1 | P | O4 | 24.2° | 55.0° |
| C5 | O1 | P | O2 | 148.7° | 175.0° |
| O1 | C5 | C4 | H41C | 33.8° | 172.3° |
| O1 | C5 | C4 | H42C | 85.2° | 52.4° |
| O1 | C5 | H51C | H52C | 121.5° | 120.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C9 | CAI | 0.6° | 0.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C9 | C8 | C7 | 83.4° | 90.0° |
| C10 | C9 | C8 | CAI | 178.8° | 180.0° |
| C10 | C9 | CAI | C13 | 0.7° | 0.0° |
| C9 | C10 | C11 | H11 | 179.7° | 179.9° |
| C10 | C9 | C8 | H81C | 156.2° | 30.0° |
| C10 | C9 | C8 | H82C | 37.1° | 150.0° |
| C10 | C9 | CAI | HAI | 179.3° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | CAI | 0.1° | 0.1° |
| C12 | C11 | C10 | H10 | 179.7° | 179.6° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C7 | C6 | O2 | H61C | 120.4° | 120.0° |
| C7 | C6 | O2 | H62C | 120.4° | 120.0° |
| C6 | C7 | C8 | H71C | 120.5° | 120.1° |
| C6 | C7 | C8 | H72C | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 66.7° | 180.0° |
| C7 | C6 | O2 | P | 116.4° | 180.0° |
| C7 | C6 | H61C | H62C | 118.9° | 119.9° |
| C6 | C7 | H71C | H72C | 118.6° | 120.0° |
| C6 | C7 | C8 | H81C | 172.8° | 59.9° |
| C6 | C7 | C8 | H82C | 53.8° | 60.0° |
| O2 | C6 | C7 | C8 | 113.1° | 179.9° |
| C6 | O2 | P | O3 | 165.7° | 65.0° |
| C6 | O2 | P | O4 | 80.1° | 55.0° |
| C6 | O2 | P | O1 | 43.3° | 175.0° |
| O2 | C6 | H61C | H62C | 118.8° | 120.0° |
| O2 | C6 | C7 | H71C | 126.4° | 60.0° |
| O2 | C6 | C7 | H72C | 7.4° | 60.0° |
| C7 | C8 | C9 | H81C | 120.5° | 120.1° |
| C7 | C8 | C9 | H82C | 120.5° | 119.9° |
| C7 | C8 | C9 | CAI | 97.9° | 90.0° |
| C8 | C7 | C6 | H61C | 126.5° | 60.0° |
| C8 | C7 | C6 | H62C | 7.3° | 59.9° |
| C8 | C7 | H71C | H72C | 118.6° | 120.0° |
| C7 | C8 | H81C | H82C | 118.5° | 120.0° |
| C8 | C9 | CAI | C13 | 179.4° | 180.0° |
| C8 | C9 | C10 | H10 | 0.6° | 0.3° |
| C9 | C8 | C7 | H71C | 53.8° | 59.9° |
| C9 | C8 | C7 | H72C | 172.9° | 60.0° |
| C9 | C8 | H81C | H82C | 118.6° | 120.0° |
| C8 | C9 | CAI | HAI | 0.5° | 0.1° |
| C9 | CAI | C13 | C12 | 0.4° | 0.0° |
| C9 | CAI | C13 | HAI | 180.0° | 179.9° |
| CAI | C9 | C10 | H10 | 179.4° | 179.7° |
| CAI | C9 | C8 | H81C | 22.6° | 150.0° |
| CAI | C9 | C8 | H82C | 141.7° | 30.0° |
| C9 | CAI | C13 | H13 | 179.6° | 180.0° |
| O3 | P | O4 | O1 | 118.8° | 120.0° |
| O3 | P | O4 | O2 | 120.5° | 120.0° |
| O3 | P | O1 | O2 | 122.8° | 120.0° |
| O4 | P | O1 | O2 | 124.5° | 120.0° |
| P | O1 | C5 | H51C | 74.8° | 60.0° |
| P | O1 | C5 | H52C | 46.3° | 60.0° |
| P | O2 | C6 | H61C | 4.0° | 60.0° |
| P | O2 | C6 | H62C | 123.2° | 60.0° |
| C12 | C13 | CAI | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | CAI | HAI | 179.6° | 180.0° |
| CAI | C13 | C12 | H12 | 179.9° | 180.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H41C | C4 | C5 | H51C | 85.7° | 52.4° |
| H41C | C4 | C5 | H52C | 153.2° | 67.7° |
| H42C | C4 | C5 | H51C | 155.4° | 67.6° |
| H42C | C4 | C5 | H52C | 34.3° | 172.4° |
| H10 | C10 | C11 | H11 | 0.3° | 0.2° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H61C | C6 | C7 | H71C | 6.1° | 60.1° |
| H61C | C6 | C7 | H72C | 113.0° | 180.0° |
| H62C | C6 | C7 | H71C | 113.2° | 180.0° |
| H62C | C6 | C7 | H72C | 127.8° | 60.0° |
| H71C | C7 | C8 | H81C | 66.7° | 180.0° |
| H71C | C7 | C8 | H82C | 174.3° | 60.0° |
| H72C | C7 | C8 | H81C | 52.4° | 60.0° |
| H72C | C7 | C8 | H82C | 66.7° | 180.0° |
| HAI | CAI | C13 | H13 | 0.4° | 0.1° |
