64D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S9 | sing | 1.76Å | 1.77Å | |
| C15 | CL1 | sing | 1.74Å | 1.72Å | |
| C19 | N1 | sing | 1.35Å | 1.37Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C19 | O22 | sing | 1.35Å | 1.41Å | |
| C4 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.44Å | |
| C3 | N1 | sing | 1.47Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N8 | sing | 1.46Å | 1.47Å | |
| N8 | S9 | sing | 1.66Å | 1.71Å | |
| O11 | S9 | doub | 1.42Å | 1.45Å | |
| O12 | S9 | doub | 1.42Å | 1.45Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C10 | 118.6° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C14 | C13 | H13 | 120.7° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C13 | C10 | C17 | 122.5° | 120.1° |
| C13 | C10 | S9 | 118.4° | 120.0° |
| C10 | C13 | H13 | 120.7° | 120.0° |
| C16 | C17 | C10 | 118.3° | 120.0° |
| C17 | C16 | C15 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.8° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C17 | C10 | S9 | 119.1° | 119.9° |
| C10 | C17 | H17 | 120.8° | 120.1° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C14 | C15 | CL1 | 119.0° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C16 | C15 | CL1 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C10 | S9 | N8 | 101.6° | 107.2° |
| C10 | S9 | O11 | 106.2° | 106.4° |
| C10 | S9 | O12 | 105.7° | 106.4° |
| N1 | C19 | O20 | 127.9° | 120.0° |
| N1 | C19 | O22 | 116.8° | 120.0° |
| C19 | N1 | C2 | 119.8° | 120.6° |
| C19 | N1 | C3 | 119.8° | 120.7° |
| O20 | C19 | O22 | 114.9° | 120.0° |
| C19 | O22 | H22 | 109.5° | 117.0° |
| C2 | C4 | C6 | 108.0° | 109.4° |
| C4 | C2 | N1 | 111.8° | 108.8° |
| C2 | C4 | H41C | 109.9° | 109.5° |
| C2 | C4 | H42C | 109.9° | 109.5° |
| C4 | C2 | H21C | 108.9° | 109.6° |
| C4 | C2 | H22C | 108.9° | 109.6° |
| C4 | C6 | C5 | 108.3° | 109.5° |
| C4 | C6 | C7 | 112.3° | 109.4° |
| C6 | C4 | H41C | 109.8° | 109.5° |
| C6 | C4 | H42C | 109.9° | 109.5° |
| C4 | C6 | H6 | 108.1° | 109.4° |
| C3 | C5 | C6 | 108.6° | 109.3° |
| C5 | C3 | N1 | 111.3° | 108.8° |
| C3 | C5 | H51C | 109.7° | 109.5° |
| C3 | C5 | H52C | 109.7° | 109.5° |
| C5 | C3 | H31C | 109.0° | 109.6° |
| C5 | C3 | H32C | 109.0° | 109.6° |
| C5 | C6 | C7 | 112.1° | 109.5° |
| C5 | C6 | H6 | 108.0° | 109.5° |
| C6 | C5 | H51C | 109.7° | 109.5° |
| C6 | C5 | H52C | 109.7° | 109.5° |
| C2 | N1 | C3 | 120.4° | 118.7° |
| N1 | C2 | H21C | 108.9° | 109.6° |
| N1 | C2 | H22C | 108.9° | 109.5° |
| N1 | C3 | H31C | 109.0° | 109.6° |
| N1 | C3 | H32C | 109.0° | 109.6° |
| C6 | C7 | N8 | 109.9° | 109.5° |
| C7 | C6 | H6 | 108.0° | 109.5° |
| C6 | C7 | H71C | 109.4° | 109.5° |
| C6 | C7 | H72C | 109.3° | 109.5° |
| C7 | N8 | S9 | 115.9° | 120.0° |
| N8 | C7 | H71C | 109.4° | 109.5° |
| N8 | C7 | H72C | 109.4° | 109.5° |
| C7 | N8 | H8 | 107.8° | 120.0° |
| N8 | S9 | O11 | 110.1° | 106.4° |
| N8 | S9 | O12 | 109.0° | 106.4° |
| S9 | N8 | H8 | 107.9° | 120.0° |
| O11 | S9 | O12 | 122.1° | 123.2° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.7° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.7° |
| H71C | C7 | H72C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C10 | H13 | 180.0° | 179.8° |
| C14 | C13 | C10 | C17 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C10 | S9 | 179.5° | 180.0° |
| C13 | C14 | C15 | CL1 | 179.8° | 180.0° |
| C13 | C10 | C17 | C16 | 0.4° | 0.1° |
| C13 | C10 | C17 | S9 | 179.4° | 179.9° |
| C10 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C10 | S9 | N8 | 83.6° | 90.1° |
| C13 | C10 | S9 | O11 | 161.3° | 156.4° |
| C13 | C10 | S9 | O12 | 30.2° | 23.5° |
| C10 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C10 | C17 | H17 | 179.6° | 180.0° |
| C16 | C17 | C10 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C10 | S9 | 179.7° | 180.0° |
| C17 | C16 | C15 | CL1 | 180.0° | 180.0° |
| C10 | C17 | C16 | C15 | 0.3° | 0.1° |
| C17 | C10 | S9 | N8 | 97.0° | 90.1° |
| C17 | C10 | S9 | O11 | 18.2° | 23.5° |
| C17 | C10 | S9 | O12 | 149.2° | 156.4° |
| C17 | C10 | C13 | H13 | 179.8° | 179.7° |
| C10 | C17 | C16 | H16 | 179.6° | 180.0° |
| C14 | C15 | C16 | CL1 | 179.9° | 180.0° |
| C15 | C14 | C13 | H13 | 179.9° | 179.8° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C10 | S9 | N8 | C7 | 70.2° | 65.0° |
| C10 | S9 | N8 | O11 | 112.3° | 113.5° |
| C10 | S9 | N8 | O12 | 111.3° | 113.5° |
| C10 | S9 | O11 | O12 | 121.0° | 123.0° |
| S9 | C10 | C13 | H13 | 0.5° | 0.2° |
| S9 | C10 | C17 | H17 | 0.2° | 0.1° |
| C10 | S9 | N8 | H8 | 50.7° | 115.0° |
| CL1 | C15 | C14 | H14 | 0.2° | 0.0° |
| CL1 | C15 | C16 | H16 | 0.0° | 0.0° |
| N1 | C19 | O20 | O22 | 172.4° | 179.9° |
| C19 | N1 | C2 | C4 | 138.0° | 126.4° |
| C19 | N1 | C3 | C5 | 138.4° | 126.3° |
| C19 | N1 | C2 | C3 | 178.9° | 179.9° |
| C19 | N1 | C2 | H21C | 17.6° | 6.5° |
| C19 | N1 | C2 | H22C | 101.6° | 113.9° |
| C19 | N1 | C3 | H31C | 101.3° | 113.9° |
| C19 | N1 | C3 | H32C | 18.1° | 6.6° |
| N1 | C19 | O22 | H22 | 173.3° | 180.0° |
| O20 | C19 | N1 | C2 | 7.3° | 0.1° |
| O20 | C19 | N1 | C3 | 171.6° | 180.0° |
| O20 | C19 | O22 | H22 | 0.0° | 0.1° |
| O22 | C19 | N1 | C2 | 179.6° | 180.0° |
| O22 | C19 | N1 | C3 | 0.7° | 0.1° |
| C2 | C4 | C6 | H41C | 119.8° | 119.9° |
| C2 | C4 | C6 | H42C | 119.8° | 120.0° |
| C2 | C4 | C6 | C5 | 65.0° | 61.4° |
| C4 | C2 | N1 | H21C | 120.4° | 119.9° |
| C4 | C2 | N1 | H22C | 120.4° | 119.7° |
| C4 | C2 | N1 | C3 | 43.1° | 53.6° |
| C2 | C4 | C6 | C7 | 170.8° | 178.6° |
| C2 | C4 | H41C | H42C | 120.7° | 120.0° |
| C4 | C2 | H21C | H22C | 118.9° | 120.4° |
| C2 | C4 | C6 | H6 | 51.8° | 58.6° |
| C4 | C6 | C5 | C3 | 65.2° | 61.4° |
| C4 | C6 | C5 | C7 | 124.4° | 120.0° |
| C4 | C6 | C5 | H6 | 116.8° | 120.0° |
| C6 | C4 | C2 | N1 | 52.0° | 54.6° |
| C4 | C6 | C7 | H6 | 119.0° | 119.9° |
| C4 | C6 | C7 | N8 | 58.5° | 175.0° |
| C6 | C4 | H41C | H42C | 120.7° | 120.1° |
| C6 | C4 | C2 | H21C | 172.4° | 174.4° |
| C6 | C4 | C2 | H22C | 68.3° | 65.1° |
| C4 | C6 | C5 | H51C | 54.7° | 58.6° |
| C4 | C6 | C5 | H52C | 175.0° | 178.7° |
| C4 | C6 | C7 | H71C | 178.6° | 55.0° |
| C4 | C6 | C7 | H72C | 61.6° | 65.0° |
| C3 | C5 | C6 | H51C | 119.9° | 120.0° |
| C3 | C5 | C6 | H52C | 119.9° | 119.9° |
| C5 | C3 | N1 | C2 | 42.7° | 53.6° |
| C5 | C3 | N1 | H31C | 120.3° | 119.8° |
| C5 | C3 | N1 | H32C | 120.3° | 119.7° |
| C3 | C5 | C6 | C7 | 170.5° | 178.6° |
| C3 | C5 | C6 | H6 | 51.7° | 58.6° |
| C3 | C5 | H51C | H52C | 120.4° | 120.1° |
| C5 | C3 | H31C | H32C | 119.2° | 120.4° |
| C6 | C5 | C3 | N1 | 51.7° | 54.7° |
| C5 | C6 | C7 | H6 | 118.9° | 120.0° |
| C5 | C6 | C7 | N8 | 63.6° | 64.9° |
| C5 | C6 | C4 | H41C | 175.3° | 178.7° |
| C5 | C6 | C4 | H42C | 54.8° | 58.6° |
| C6 | C5 | H51C | H52C | 120.4° | 120.1° |
| C6 | C5 | C3 | H31C | 68.6° | 65.1° |
| C6 | C5 | C3 | H32C | 172.0° | 174.4° |
| C5 | C6 | C7 | H71C | 56.4° | 175.0° |
| C5 | C6 | C7 | H72C | 176.3° | 55.1° |
| N1 | C2 | C4 | H41C | 171.8° | 174.6° |
| N1 | C2 | C4 | H42C | 67.8° | 65.4° |
| N1 | C2 | H21C | H22C | 118.9° | 120.3° |
| C2 | N1 | C3 | H31C | 77.6° | 66.2° |
| C2 | N1 | C3 | H32C | 162.9° | 173.4° |
| C3 | N1 | C2 | H21C | 163.4° | 173.4° |
| C3 | N1 | C2 | H22C | 77.3° | 66.2° |
| N1 | C3 | C5 | H51C | 68.2° | 65.2° |
| N1 | C3 | C5 | H52C | 171.5° | 174.6° |
| N1 | C3 | H31C | H32C | 119.1° | 120.4° |
| C6 | C7 | N8 | H71C | 120.1° | 120.0° |
| C6 | C7 | N8 | H72C | 120.1° | 120.0° |
| C6 | C7 | N8 | S9 | 157.8° | 165.0° |
| C7 | C6 | C4 | H41C | 51.0° | 58.7° |
| C7 | C6 | C4 | H42C | 69.4° | 61.4° |
| C7 | C6 | C5 | H51C | 69.7° | 61.4° |
| C7 | C6 | C5 | H52C | 50.6° | 58.7° |
| C6 | C7 | H71C | H72C | 119.8° | 120.0° |
| C6 | C7 | N8 | H8 | 81.3° | 14.9° |
| C7 | N8 | S9 | H8 | 120.9° | 179.9° |
| C7 | N8 | S9 | O11 | 42.0° | 48.5° |
| C7 | N8 | S9 | O12 | 178.5° | 178.6° |
| N8 | C7 | C6 | H6 | 177.5° | 55.1° |
| N8 | C7 | H71C | H72C | 119.8° | 120.0° |
| N8 | S9 | O11 | O12 | 129.7° | 123.0° |
| S9 | N8 | C7 | H71C | 37.7° | 45.0° |
| S9 | N8 | C7 | H72C | 82.2° | 75.0° |
| O11 | S9 | N8 | H8 | 163.0° | 131.5° |
| O12 | S9 | N8 | H8 | 60.6° | 1.5° |
| H13 | C13 | C14 | H14 | 0.1° | 0.2° |
| H17 | C17 | C16 | H16 | 0.4° | 0.1° |
| H41C | C4 | C2 | H21C | 67.9° | 65.6° |
| H41C | C4 | C2 | H22C | 51.4° | 54.9° |
| H41C | C4 | C6 | H6 | 67.9° | 61.3° |
| H42C | C4 | C2 | H21C | 52.6° | 54.4° |
| H42C | C4 | C2 | H22C | 171.9° | 174.9° |
| H42C | C4 | C6 | H6 | 171.6° | 178.6° |
| H6 | C6 | C5 | H51C | 171.5° | 178.6° |
| H6 | C6 | C5 | H52C | 68.2° | 61.3° |
| H6 | C6 | C7 | H71C | 62.4° | 65.0° |
| H6 | C6 | C7 | H72C | 57.4° | 175.1° |
| H51C | C5 | C3 | H31C | 171.5° | 174.9° |
| H51C | C5 | C3 | H32C | 52.1° | 54.5° |
| H52C | C5 | C3 | H31C | 51.3° | 54.8° |
| H52C | C5 | C3 | H32C | 68.2° | 65.7° |
| H71C | C7 | N8 | H8 | 158.7° | 135.0° |
| H72C | C7 | N8 | H8 | 38.8° | 105.0° |
