QBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C18 | doub | 1.22Å | 1.17Å | |
| C18 | N1 | sing | 1.35Å | 1.38Å | |
| C18 | C17 | sing | 1.47Å | 1.51Å | |
| N1 | C22 | sing | 1.47Å | 1.50Å | |
| N1 | C19 | sing | 1.47Å | 1.50Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C20 | sing | 1.43Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.73Å | |
| C2 | C3 | doub | 1.42Å | 1.48Å | Aromatic |
| S | C1 | sing | 1.81Å | 1.82Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C16 | N | sing | 1.31Å | 1.35Å | Aromatic |
| N | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C15 | C3 | sing | 1.41Å | 1.50Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | O | sing | 1.36Å | 1.40Å | |
| O | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C7 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C18 | N1 | 119.9° | 120.0° |
| O1 | C18 | C17 | 118.6° | 120.0° |
| N1 | C18 | C17 | 121.1° | 120.0° |
| C18 | N1 | C22 | 116.3° | 121.0° |
| C18 | N1 | C19 | 126.9° | 120.9° |
| C18 | C17 | C2 | 119.5° | 120.3° |
| C18 | C17 | C16 | 119.3° | 120.4° |
| C22 | N1 | C19 | 116.7° | 118.1° |
| N1 | C22 | C21 | 110.0° | 108.4° |
| N1 | C22 | H221 | 109.3° | 109.6° |
| N1 | C22 | H222 | 109.4° | 109.7° |
| N1 | C19 | C20 | 106.5° | 108.6° |
| N1 | C19 | H191 | 110.2° | 109.7° |
| N1 | C19 | H192 | 110.2° | 109.7° |
| C22 | C21 | O2 | 112.7° | 109.2° |
| C21 | C22 | H221 | 109.3° | 109.7° |
| C21 | C22 | H222 | 109.3° | 109.7° |
| C22 | C21 | H211 | 108.7° | 109.5° |
| C22 | C21 | H212 | 108.7° | 109.5° |
| C21 | O2 | C20 | 112.7° | 114.2° |
| O2 | C21 | H211 | 108.7° | 109.5° |
| O2 | C21 | H212 | 108.7° | 109.5° |
| O2 | C20 | C19 | 104.0° | 109.3° |
| O2 | C20 | H201 | 110.8° | 109.5° |
| O2 | C20 | H202 | 110.8° | 109.5° |
| C20 | C19 | H191 | 110.2° | 109.6° |
| C20 | C19 | H192 | 110.2° | 109.5° |
| C19 | C20 | H201 | 110.8° | 109.6° |
| C19 | C20 | H202 | 110.8° | 109.4° |
| C2 | C17 | C16 | 121.1° | 119.3° |
| C17 | C2 | S | 124.6° | 121.2° |
| C17 | C2 | C3 | 117.5° | 117.7° |
| C17 | C16 | N | 122.4° | 121.7° |
| C17 | C16 | H16 | 118.8° | 119.2° |
| S | C2 | C3 | 117.6° | 121.1° |
| C2 | S | C1 | 110.1° | 100.0° |
| C2 | C3 | C15 | 116.7° | 119.1° |
| C2 | C3 | C4 | 126.0° | 121.1° |
| S | C1 | C | 113.0° | 109.5° |
| S | C1 | H11C | 108.6° | 109.4° |
| S | C1 | H12C | 108.6° | 109.5° |
| C | C1 | H11C | 108.6° | 109.5° |
| C | C1 | H12C | 108.6° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C16 | N | C15 | 121.4° | 122.0° |
| N | C16 | H16 | 118.8° | 119.2° |
| N | C15 | C3 | 120.7° | 120.2° |
| N | C15 | C14 | 121.0° | 120.6° |
| C3 | C15 | C14 | 118.3° | 119.2° |
| C15 | C3 | C4 | 117.3° | 119.9° |
| C15 | C14 | C13 | 121.7° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C3 | C4 | C5 | 121.6° | 119.5° |
| C3 | C4 | H4 | 119.2° | 120.3° |
| C14 | C13 | C5 | 121.0° | 121.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C14 | C13 | H13 | 119.5° | 119.5° |
| C13 | C5 | C4 | 120.0° | 120.5° |
| C13 | C5 | O | 117.0° | 119.8° |
| C5 | C13 | H13 | 119.5° | 119.5° |
| C4 | C5 | O | 122.9° | 119.7° |
| C5 | C4 | H4 | 119.2° | 120.2° |
| C5 | O | C6 | 116.4° | 117.0° |
| O | C6 | C7 | 111.3° | 109.5° |
| O | C6 | H61C | 109.0° | 109.5° |
| O | C6 | H62C | 109.0° | 109.5° |
| C6 | C7 | C12 | 118.8° | 120.1° |
| C6 | C7 | C8 | 125.4° | 120.0° |
| C7 | C6 | H61C | 109.0° | 109.4° |
| C7 | C6 | H62C | 109.0° | 109.5° |
| C12 | C7 | C8 | 115.7° | 120.0° |
| C7 | C12 | C11 | 118.2° | 120.0° |
| C7 | C12 | H12 | 120.9° | 120.0° |
| C7 | C8 | C9 | 125.2° | 120.0° |
| C7 | C8 | H8 | 117.4° | 120.0° |
| C12 | C11 | C10 | 125.5° | 120.0° |
| C11 | C12 | H12 | 120.9° | 120.0° |
| C12 | C11 | H11 | 117.3° | 120.0° |
| C11 | C10 | C9 | 116.6° | 120.0° |
| C10 | C11 | H11 | 117.3° | 120.0° |
| C11 | C10 | H10 | 121.7° | 120.0° |
| C10 | C9 | C8 | 118.8° | 120.1° |
| C9 | C10 | H10 | 121.7° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.0° |
| C9 | C8 | H8 | 117.4° | 120.1° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| H221 | C22 | H222 | 109.5° | 109.7° |
| H191 | C19 | H192 | 109.5° | 109.8° |
| H211 | C21 | H212 | 109.4° | 109.6° |
| H201 | C20 | H202 | 109.4° | 109.6° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.4° |
| HC2 | C | HC3 | 109.4° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C18 | N1 | C17 | 172.9° | 179.7° |
| O1 | C18 | N1 | C22 | 15.2° | 175.9° |
| O1 | C18 | N1 | C19 | 167.9° | 4.3° |
| O1 | C18 | C17 | C2 | 115.8° | 53.2° |
| O1 | C18 | C17 | C16 | 59.6° | 127.1° |
| C18 | N1 | C22 | C19 | 177.2° | 179.8° |
| C18 | N1 | C22 | C21 | 138.0° | 129.4° |
| C18 | N1 | C19 | C20 | 169.4° | 129.5° |
| N1 | C18 | C17 | C2 | 71.2° | 127.1° |
| N1 | C18 | C17 | C16 | 113.4° | 52.6° |
| C18 | N1 | C22 | H221 | 102.0° | 110.8° |
| C18 | N1 | C22 | H222 | 17.9° | 9.7° |
| C18 | N1 | C19 | H191 | 71.1° | 9.8° |
| C18 | N1 | C19 | H192 | 49.8° | 110.9° |
| C17 | C18 | N1 | C22 | 171.9° | 3.8° |
| C17 | C18 | N1 | C19 | 4.9° | 175.9° |
| C18 | C17 | C2 | C16 | 175.3° | 179.7° |
| C18 | C17 | C2 | S | 5.8° | 0.0° |
| C18 | C17 | C2 | C3 | 179.6° | 180.0° |
| C18 | C17 | C16 | N | 179.8° | 180.0° |
| C18 | C17 | C16 | H16 | 0.2° | 0.1° |
| N1 | C22 | C21 | H221 | 120.1° | 119.7° |
| N1 | C22 | C21 | H222 | 120.1° | 119.7° |
| N1 | C22 | C21 | O2 | 40.7° | 52.3° |
| C22 | N1 | C19 | C20 | 7.5° | 50.3° |
| N1 | C22 | H221 | H222 | 119.8° | 120.5° |
| C22 | N1 | C19 | H191 | 112.1° | 170.0° |
| C22 | N1 | C19 | H192 | 127.0° | 69.4° |
| N1 | C22 | C21 | H211 | 161.2° | 172.2° |
| N1 | C22 | C21 | H212 | 79.8° | 67.7° |
| C19 | N1 | C22 | C21 | 44.8° | 50.3° |
| N1 | C19 | C20 | O2 | 63.6° | 52.1° |
| N1 | C19 | C20 | H191 | 119.5° | 119.8° |
| N1 | C19 | C20 | H192 | 119.5° | 119.7° |
| C19 | N1 | C22 | H221 | 75.2° | 69.4° |
| C19 | N1 | C22 | H222 | 164.9° | 170.0° |
| N1 | C19 | H191 | H192 | 121.4° | 120.6° |
| N1 | C19 | C20 | H201 | 55.6° | 172.0° |
| N1 | C19 | C20 | H202 | 177.3° | 67.8° |
| C22 | C21 | O2 | H211 | 120.5° | 119.9° |
| C22 | C21 | O2 | H212 | 120.5° | 119.9° |
| C22 | C21 | O2 | C20 | 16.0° | 62.6° |
| C21 | C22 | H221 | H222 | 119.7° | 120.6° |
| C22 | C21 | H211 | H212 | 118.5° | 120.1° |
| C21 | O2 | C20 | C19 | 70.8° | 62.4° |
| O2 | C21 | C22 | H221 | 79.4° | 67.4° |
| O2 | C21 | C22 | H222 | 160.8° | 172.0° |
| O2 | C21 | H211 | H212 | 118.5° | 120.2° |
| C21 | O2 | C20 | H201 | 48.4° | 177.5° |
| C21 | O2 | C20 | H202 | 170.1° | 57.4° |
| O2 | C20 | C19 | H201 | 119.2° | 120.0° |
| O2 | C20 | C19 | H202 | 119.1° | 119.8° |
| O2 | C20 | C19 | H191 | 55.9° | 171.9° |
| O2 | C20 | C19 | H192 | 176.9° | 67.7° |
| C20 | O2 | C21 | H211 | 104.5° | 177.6° |
| C20 | O2 | C21 | H212 | 136.5° | 57.4° |
| O2 | C20 | H201 | H202 | 122.5° | 120.1° |
| C20 | C19 | H191 | H192 | 121.4° | 120.3° |
| C19 | C20 | H201 | H202 | 122.5° | 120.0° |
| C17 | C2 | S | C3 | 173.8° | 180.0° |
| C17 | C2 | S | C1 | 110.6° | 90.0° |
| C2 | C17 | C16 | N | 4.5° | 0.3° |
| C17 | C2 | C3 | C15 | 3.0° | 0.1° |
| C17 | C2 | C3 | C4 | 177.9° | 180.0° |
| C2 | C17 | C16 | H16 | 175.5° | 179.7° |
| C16 | C17 | C2 | S | 169.5° | 179.7° |
| C16 | C17 | C2 | C3 | 4.3° | 0.3° |
| C17 | C16 | N | H16 | 180.0° | 180.0° |
| C17 | C16 | N | C15 | 3.2° | 0.0° |
| C2 | S | C1 | C | 55.5° | 180.0° |
| S | C2 | C3 | C15 | 171.3° | 179.9° |
| S | C2 | C3 | C4 | 7.9° | 0.0° |
| C2 | S | C1 | H11C | 176.0° | 60.0° |
| C2 | S | C1 | H12C | 65.0° | 60.0° |
| C3 | C2 | S | C1 | 63.2° | 90.0° |
| C2 | C3 | C15 | N | 1.8° | 0.2° |
| C2 | C3 | C15 | C4 | 179.2° | 180.0° |
| C2 | C3 | C15 | C14 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 177.6° | 179.5° |
| C2 | C3 | C4 | H4 | 2.4° | 0.0° |
| S | C1 | C | H11C | 120.5° | 120.0° |
| S | C1 | C | H12C | 120.5° | 120.0° |
| S | C1 | H11C | H12C | 118.4° | 120.0° |
| S | C1 | C | HC1 | 180.0° | 180.0° |
| S | C1 | C | HC2 | 60.0° | 60.0° |
| S | C1 | C | HC3 | 60.0° | 60.0° |
| C | C1 | H11C | H12C | 118.4° | 120.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.1° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C16 | N | C15 | C3 | 1.9° | 0.3° |
| C16 | N | C15 | C14 | 179.6° | 180.0° |
| N | C15 | C3 | C14 | 178.5° | 179.8° |
| N | C15 | C3 | C4 | 178.9° | 179.7° |
| N | C15 | C14 | C13 | 179.0° | 180.0° |
| C15 | N | C16 | H16 | 176.8° | 180.0° |
| N | C15 | C14 | H14 | 1.0° | 0.1° |
| C3 | C15 | C14 | C13 | 0.5° | 0.2° |
| C15 | C3 | C4 | C5 | 1.6° | 0.6° |
| C3 | C15 | C14 | H14 | 179.5° | 179.7° |
| C15 | C3 | C4 | H4 | 178.5° | 179.9° |
| C14 | C15 | C3 | C4 | 0.4° | 0.1° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C5 | 1.4° | 0.0° |
| C15 | C14 | C13 | H13 | 178.6° | 180.0° |
| C3 | C4 | C5 | C13 | 3.5° | 0.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | O | 178.8° | 179.8° |
| C14 | C13 | C5 | H13 | 180.0° | 180.0° |
| C14 | C13 | C5 | C4 | 3.4° | 0.6° |
| C14 | C13 | C5 | O | 178.8° | 179.9° |
| C13 | C5 | C4 | O | 177.7° | 179.4° |
| C13 | C5 | O | C6 | 179.6° | 0.1° |
| C5 | C13 | C14 | H14 | 178.6° | 180.0° |
| C13 | C5 | C4 | H4 | 176.5° | 179.7° |
| C4 | C5 | O | C6 | 2.6° | 179.4° |
| C4 | C5 | C13 | H13 | 176.6° | 179.5° |
| C5 | O | C6 | C7 | 79.1° | 180.0° |
| O | C5 | C4 | H4 | 1.1° | 0.3° |
| O | C5 | C13 | H13 | 1.2° | 0.1° |
| C5 | O | C6 | H61C | 41.1° | 60.0° |
| C5 | O | C6 | H62C | 160.6° | 60.0° |
| O | C6 | C7 | H61C | 120.3° | 120.0° |
| O | C6 | C7 | H62C | 120.3° | 120.0° |
| O | C6 | C7 | C12 | 174.6° | 90.0° |
| O | C6 | C7 | C8 | 2.6° | 90.3° |
| O | C6 | H61C | H62C | 119.2° | 120.0° |
| C6 | C7 | C12 | C8 | 177.5° | 179.7° |
| C6 | C7 | C12 | C11 | 179.3° | 179.9° |
| C6 | C7 | C8 | C9 | 179.9° | 179.8° |
| C7 | C6 | H61C | H62C | 119.2° | 120.0° |
| C6 | C7 | C12 | H12 | 0.7° | 0.0° |
| C6 | C7 | C8 | H8 | 0.1° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 1.8° | 0.1° |
| C12 | C7 | C8 | C9 | 2.8° | 0.5° |
| C12 | C7 | C6 | H61C | 54.4° | 30.0° |
| C12 | C7 | C6 | H62C | 65.1° | 150.0° |
| C12 | C7 | C8 | H8 | 177.2° | 179.7° |
| C7 | C12 | C11 | H11 | 178.2° | 180.0° |
| C8 | C7 | C12 | C11 | 3.2° | 0.3° |
| C7 | C8 | C9 | C10 | 0.7° | 0.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C6 | H61C | 122.8° | 149.8° |
| C8 | C7 | C6 | H62C | 117.7° | 29.8° |
| C8 | C7 | C12 | H12 | 176.8° | 179.8° |
| C7 | C8 | C9 | H9 | 179.3° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.2° |
| C10 | C11 | C12 | H12 | 178.1° | 180.0° |
| C11 | C10 | C9 | H9 | 179.1° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 179.3° | 179.8° |
| C9 | C10 | C11 | H11 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 179.1° | 179.8° |
| H221 | C22 | C21 | H211 | 41.1° | 52.5° |
| H221 | C22 | C21 | H212 | 160.2° | 172.6° |
| H222 | C22 | C21 | H211 | 78.7° | 68.1° |
| H222 | C22 | C21 | H212 | 40.3° | 52.1° |
| H191 | C19 | C20 | H201 | 175.1° | 68.2° |
| H191 | C19 | C20 | H202 | 63.2° | 52.0° |
| H192 | C19 | C20 | H201 | 63.9° | 52.3° |
| H192 | C19 | C20 | H202 | 57.8° | 172.5° |
| H11C | C1 | C | HC1 | 59.5° | 60.0° |
| H11C | C1 | C | HC2 | 179.5° | 179.9° |
| H11C | C1 | C | HC3 | 60.5° | 60.0° |
| H12C | C1 | C | HC1 | 59.5° | 60.0° |
| H12C | C1 | C | HC2 | 60.5° | 60.1° |
| H12C | C1 | C | HC3 | 179.5° | NaN° |
| HC1 | C | HC2 | HC3 | 119.9° | 119.9° |
| H14 | C14 | C13 | H13 | 1.4° | 0.1° |
| H12 | C12 | C11 | H11 | 1.8° | 0.0° |
| H8 | C8 | C9 | H9 | 0.7° | 0.0° |
| H11 | C11 | C10 | H10 | 0.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.9° | 0.0° |
