W2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.27Å | |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C5 | N1 | sing | 1.35Å | 1.44Å | |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C1 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.46Å | |
| N | C18 | sing | 1.47Å | 1.48Å | |
| N | C | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C21 | sing | 1.47Å | 1.46Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C | sing | 1.53Å | 1.52Å | |
| N1 | C6 | sing | 1.40Å | 1.41Å | |
| C6 | C10 | sing | 1.41Å | 1.49Å | |
| C6 | C7 | doub | 1.37Å | 1.37Å | |
| C10 | O | doub | 1.22Å | 1.25Å | |
| C10 | N2 | sing | 1.35Å | 1.43Å | |
| N2 | C9 | sing | 1.36Å | 1.40Å | |
| C9 | C8 | doub | 1.37Å | 1.40Å | |
| C8 | C7 | sing | 1.41Å | 1.46Å | |
| C8 | C11 | sing | 1.48Å | 1.48Å | |
| C11 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | 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 | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C4 | 119.7° | 120.0° |
| O1 | C5 | N1 | 123.7° | 120.0° |
| C4 | C5 | N1 | 116.6° | 120.0° |
| C5 | C4 | C3 | 118.9° | 120.1° |
| C5 | C4 | C16 | 120.0° | 120.1° |
| C5 | N1 | C6 | 125.2° | 120.0° |
| C5 | N1 | HN1 | 117.4° | 120.0° |
| C3 | C4 | C16 | 121.0° | 119.8° |
| C4 | C3 | C2 | 120.7° | 119.9° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C4 | C16 | C17 | 119.2° | 119.9° |
| C4 | C16 | H16 | 120.4° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.1° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C1 | C17 | 118.0° | 120.1° |
| C2 | C1 | N | 115.8° | 119.9° |
| C1 | C2 | H2 | 119.5° | 119.9° |
| C16 | C17 | C1 | 120.1° | 120.1° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C17 | C1 | N | 126.2° | 119.9° |
| C1 | C17 | H17 | 119.9° | 120.0° |
| C1 | N | C18 | 118.6° | 111.0° |
| C1 | N | C | 116.0° | 111.0° |
| C18 | N | C | 118.2° | 110.9° |
| N | C18 | C19 | 111.0° | 109.3° |
| N | C18 | H181 | 109.1° | 109.5° |
| N | C18 | H182 | 109.1° | 109.5° |
| N | C | C20 | 111.0° | 109.4° |
| N | C | HC1 | 109.1° | 109.5° |
| N | C | HC2 | 109.1° | 109.5° |
| C18 | C19 | N4 | 110.7° | 109.4° |
| C19 | C18 | H181 | 109.1° | 109.5° |
| C19 | C18 | H182 | 109.1° | 109.4° |
| C18 | C19 | H191 | 109.1° | 109.5° |
| C18 | C19 | H192 | 109.2° | 109.5° |
| C19 | N4 | C21 | 110.6° | 111.0° |
| C19 | N4 | C20 | 109.6° | 110.9° |
| N4 | C19 | H191 | 109.2° | 109.5° |
| N4 | C19 | H192 | 109.2° | 109.5° |
| C21 | N4 | C20 | 110.8° | 111.0° |
| N4 | C21 | H211 | 109.5° | 109.5° |
| N4 | C21 | H212 | 109.5° | 109.4° |
| N4 | C21 | H213 | 109.5° | 109.4° |
| N4 | C20 | C | 110.8° | 109.4° |
| N4 | C20 | H201 | 109.1° | 109.5° |
| N4 | C20 | H202 | 109.1° | 109.5° |
| C20 | C | HC1 | 109.1° | 109.5° |
| C20 | C | HC2 | 109.1° | 109.5° |
| C | C20 | H201 | 109.2° | 109.5° |
| C | C20 | H202 | 109.2° | 109.5° |
| N1 | C6 | C10 | 113.1° | 120.3° |
| N1 | C6 | C7 | 127.1° | 120.4° |
| C6 | N1 | HN1 | 117.4° | 120.0° |
| C10 | C6 | C7 | 119.6° | 119.3° |
| C6 | C10 | O | 124.0° | 119.9° |
| C6 | C10 | N2 | 117.5° | 120.2° |
| C6 | C7 | C8 | 120.7° | 119.1° |
| C6 | C7 | H7 | 119.7° | 120.5° |
| O | C10 | N2 | 118.4° | 119.9° |
| C10 | N2 | C9 | 122.2° | 120.9° |
| C10 | N2 | HN2 | 118.9° | 119.5° |
| N2 | C9 | C8 | 119.7° | 120.6° |
| N2 | C9 | H9 | 120.2° | 119.7° |
| C9 | N2 | HN2 | 118.9° | 119.5° |
| C9 | C8 | C7 | 120.3° | 119.8° |
| C9 | C8 | C11 | 120.5° | 120.1° |
| C8 | C9 | H9 | 120.1° | 119.7° |
| C7 | C8 | C11 | 119.1° | 120.1° |
| C8 | C7 | H7 | 119.7° | 120.4° |
| C8 | C11 | C15 | 120.1° | 120.9° |
| C8 | C11 | C12 | 120.4° | 121.0° |
| C15 | C11 | C12 | 119.5° | 118.2° |
| C11 | C15 | C14 | 118.1° | 119.0° |
| C11 | C15 | H15 | 121.0° | 120.6° |
| C11 | C12 | C13 | 119.0° | 119.0° |
| C11 | C12 | H12 | 120.5° | 120.4° |
| C15 | C14 | N3 | 122.6° | 120.9° |
| C14 | C15 | H15 | 120.9° | 120.4° |
| C15 | C14 | H14 | 118.7° | 119.6° |
| C14 | N3 | C13 | 118.5° | 122.0° |
| N3 | C14 | H14 | 118.7° | 119.5° |
| N3 | C13 | C12 | 122.3° | 120.9° |
| N3 | C13 | H13 | 118.8° | 119.5° |
| C13 | C12 | H12 | 120.5° | 120.5° |
| C12 | C13 | H13 | 118.8° | 119.6° |
| H181 | C18 | H182 | 109.5° | 109.6° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C4 | N1 | 178.7° | 179.7° |
| O1 | C5 | C4 | C3 | 2.3° | 0.0° |
| O1 | C5 | C4 | C16 | 174.2° | 179.7° |
| O1 | C5 | N1 | C6 | 1.7° | 4.7° |
| O1 | C5 | N1 | HN1 | 178.2° | 175.3° |
| C5 | C4 | C3 | C16 | 176.5° | 179.6° |
| C5 | C4 | C3 | C2 | 175.8° | 180.0° |
| C5 | C4 | C16 | C17 | 175.5° | 180.0° |
| C4 | C5 | N1 | C6 | 179.6° | 175.0° |
| C5 | C4 | C3 | H3 | 4.2° | 0.1° |
| C5 | C4 | C16 | H16 | 4.5° | 0.0° |
| C4 | C5 | N1 | HN1 | 0.5° | 4.9° |
| N1 | C5 | C4 | C3 | 178.9° | 179.7° |
| N1 | C5 | C4 | C16 | 4.6° | 0.1° |
| C5 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C6 | C10 | 170.2° | 59.8° |
| C5 | N1 | C6 | C7 | 3.6° | 120.4° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C16 | C17 | 0.9° | 0.3° |
| C3 | C4 | C16 | H16 | 179.1° | 179.7° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C16 | C4 | C3 | C2 | 0.6° | 0.3° |
| C4 | C16 | C17 | H16 | 180.0° | 180.0° |
| C4 | C16 | C17 | C1 | 0.4° | 0.0° |
| C16 | C4 | C3 | H3 | 179.4° | 179.7° |
| C4 | C16 | C17 | H17 | 179.6° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C17 | 0.6° | 0.3° |
| C3 | C2 | C1 | N | 177.7° | 180.0° |
| C2 | C1 | C17 | C16 | 0.3° | 0.3° |
| C2 | C1 | C17 | N | 178.2° | 179.7° |
| C2 | C1 | N | C18 | 153.8° | 180.0° |
| C2 | C1 | N | C | 4.1° | 56.2° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C17 | H17 | 179.7° | 179.7° |
| C16 | C17 | C1 | H17 | 180.0° | 180.0° |
| C16 | C17 | C1 | N | 177.9° | 180.0° |
| C17 | C1 | N | C18 | 28.0° | 0.3° |
| C17 | C1 | N | C | 177.7° | 124.1° |
| C1 | C17 | C16 | H16 | 179.6° | 180.0° |
| C17 | C1 | C2 | H2 | 179.4° | 179.7° |
| C1 | N | C18 | C | 149.1° | 123.9° |
| C1 | N | C18 | C19 | 168.7° | 176.8° |
| C1 | N | C | C20 | 168.1° | 176.8° |
| N | C1 | C2 | H2 | 2.3° | 0.0° |
| N | C1 | C17 | H17 | 2.1° | 0.0° |
| C1 | N | C18 | H181 | 48.5° | 56.9° |
| C1 | N | C18 | H182 | 71.1° | 63.3° |
| C1 | N | C | HC1 | 71.7° | 63.2° |
| C1 | N | C | HC2 | 47.8° | 56.9° |
| N | C18 | C19 | H181 | 120.2° | 120.0° |
| N | C18 | C19 | H182 | 120.2° | 119.9° |
| N | C18 | C19 | N4 | 51.3° | 58.4° |
| C18 | N | C | C20 | 42.1° | 59.3° |
| N | C18 | H181 | H182 | 119.3° | 120.1° |
| C18 | N | C | HC1 | 78.2° | 60.7° |
| C18 | N | C | HC2 | 162.3° | 179.3° |
| N | C18 | C19 | H191 | 68.8° | 61.6° |
| N | C18 | C19 | H192 | 171.6° | 178.4° |
| C | N | C18 | C19 | 42.2° | 59.3° |
| N | C | C20 | N4 | 51.2° | 58.4° |
| N | C | C20 | HC1 | 120.2° | 120.0° |
| N | C | C20 | HC2 | 120.2° | 120.0° |
| C | N | C18 | H181 | 162.4° | 179.3° |
| C | N | C18 | H182 | 78.0° | 60.6° |
| N | C | HC1 | HC2 | 119.3° | 120.1° |
| N | C | C20 | H201 | 69.1° | 61.6° |
| N | C | C20 | H202 | 171.4° | 178.4° |
| C18 | C19 | N4 | H191 | 120.2° | 120.0° |
| C18 | C19 | N4 | H192 | 120.2° | 120.0° |
| C18 | C19 | N4 | C21 | 174.2° | 176.8° |
| C18 | C19 | N4 | C20 | 63.4° | 59.3° |
| C19 | C18 | H181 | H182 | 119.3° | 120.0° |
| C18 | C19 | H191 | H192 | 119.4° | 120.0° |
| C19 | N4 | C21 | C20 | 121.7° | 123.8° |
| C19 | N4 | C20 | C | 63.3° | 59.3° |
| N4 | C19 | C18 | H181 | 171.5° | 178.4° |
| N4 | C19 | C18 | H182 | 68.9° | 61.5° |
| N4 | C19 | H191 | H192 | 119.4° | 120.0° |
| C19 | N4 | C21 | H211 | 180.0° | 60.0° |
| C19 | N4 | C21 | H212 | 60.0° | 180.0° |
| C19 | N4 | C21 | H213 | 60.0° | 60.0° |
| C19 | N4 | C20 | H201 | 56.9° | 60.7° |
| C19 | N4 | C20 | H202 | 176.5° | 179.3° |
| C21 | N4 | C20 | C | 174.4° | 176.8° |
| C21 | N4 | C19 | H191 | 65.7° | 63.2° |
| C21 | N4 | C19 | H192 | 53.9° | 56.8° |
| N4 | C21 | H211 | H212 | 120.0° | 120.0° |
| N4 | C21 | H211 | H213 | 120.0° | 120.0° |
| N4 | C21 | H212 | H213 | 120.0° | 119.9° |
| C21 | N4 | C20 | H201 | 65.4° | 63.2° |
| C21 | N4 | C20 | H202 | 54.1° | 56.8° |
| N4 | C20 | C | H201 | 120.2° | 120.0° |
| N4 | C20 | C | H202 | 120.2° | 119.9° |
| N4 | C20 | C | HC1 | 69.1° | 61.6° |
| N4 | C20 | C | HC2 | 171.4° | 178.4° |
| C20 | N4 | C19 | H191 | 56.8° | 60.7° |
| C20 | N4 | C19 | H192 | 176.4° | 179.3° |
| C20 | N4 | C21 | H211 | 58.3° | 176.2° |
| C20 | N4 | C21 | H212 | 61.7° | 56.2° |
| C20 | N4 | C21 | H213 | 178.3° | 63.8° |
| N4 | C20 | H201 | H202 | 119.4° | 120.0° |
| C20 | C | HC1 | HC2 | 119.3° | 120.0° |
| C | C20 | H201 | H202 | 119.4° | 120.1° |
| N1 | C6 | C10 | C7 | 174.3° | 179.8° |
| N1 | C6 | C10 | O | 1.8° | 0.1° |
| N1 | C6 | C10 | N2 | 174.0° | 180.0° |
| N1 | C6 | C7 | C8 | 172.2° | 179.7° |
| N1 | C6 | C7 | H7 | 7.8° | 0.0° |
| C6 | C10 | O | N2 | 175.7° | 179.9° |
| C6 | C10 | N2 | C9 | 1.2° | 0.1° |
| C10 | C6 | C7 | C8 | 1.2° | 0.5° |
| C10 | C6 | C7 | H7 | 178.9° | 179.8° |
| C6 | C10 | N2 | HN2 | 178.8° | 180.0° |
| C10 | C6 | N1 | HN1 | 9.8° | 120.2° |
| C7 | C6 | C10 | O | 176.0° | 179.7° |
| C7 | C6 | C10 | N2 | 0.3° | 0.2° |
| C6 | C7 | C8 | C9 | 0.5° | 0.5° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C11 | 178.6° | 179.7° |
| C7 | C6 | N1 | HN1 | 176.4° | 59.5° |
| O | C10 | N2 | C9 | 174.7° | 180.0° |
| O | C10 | N2 | HN2 | 5.3° | 0.1° |
| C10 | N2 | C9 | HN2 | 180.0° | 179.9° |
| C10 | N2 | C9 | C8 | 1.9° | 0.1° |
| C10 | N2 | C9 | H9 | 178.1° | 180.0° |
| N2 | C9 | C8 | H9 | 180.0° | 180.0° |
| N2 | C9 | C8 | C7 | 1.1° | 0.2° |
| N2 | C9 | C8 | C11 | 177.1° | 180.0° |
| C9 | C8 | C7 | C11 | 178.1° | 179.8° |
| C9 | C8 | C11 | C15 | 162.2° | 65.0° |
| C9 | C8 | C11 | C12 | 18.9° | 115.2° |
| C9 | C8 | C7 | H7 | 179.5° | 179.8° |
| C8 | C9 | N2 | HN2 | 178.1° | 180.0° |
| C7 | C8 | C11 | C15 | 16.0° | 114.8° |
| C7 | C8 | C11 | C12 | 163.0° | 65.0° |
| C7 | C8 | C9 | H9 | 178.9° | 179.7° |
| C8 | C11 | C15 | C12 | 178.9° | 179.8° |
| C8 | C11 | C15 | C14 | 178.6° | 180.0° |
| C8 | C11 | C12 | C13 | 178.8° | 179.8° |
| C11 | C8 | C7 | H7 | 1.4° | 0.0° |
| C11 | C8 | C9 | H9 | 3.0° | 0.1° |
| C8 | C11 | C15 | H15 | 1.4° | 0.0° |
| C8 | C11 | C12 | H12 | 1.2° | 0.0° |
| C11 | C15 | C14 | H15 | 180.0° | 180.0° |
| C11 | C15 | C14 | N3 | 0.1° | 0.0° |
| C15 | C11 | C12 | C13 | 0.1° | 0.5° |
| C15 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C15 | C14 | H14 | 179.9° | 180.0° |
| C12 | C11 | C15 | C14 | 0.3° | 0.2° |
| C11 | C12 | C13 | N3 | 0.3° | 0.5° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C15 | H15 | 179.7° | 179.8° |
| C11 | C12 | C13 | H13 | 179.7° | 179.8° |
| C15 | C14 | N3 | H14 | 180.0° | 180.0° |
| C15 | C14 | N3 | C13 | 0.3° | 0.0° |
| C14 | N3 | C13 | C12 | 0.5° | 0.3° |
| N3 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | N3 | C13 | H13 | 179.4° | 180.0° |
| N3 | C13 | C12 | H13 | 180.0° | 179.7° |
| N3 | C13 | C12 | H12 | 179.7° | 179.7° |
| C13 | N3 | C14 | H14 | 179.7° | 180.0° |
| H3 | C3 | C2 | H2 | 0.2° | 0.1° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| H181 | C18 | C19 | H191 | 51.4° | 58.4° |
| H181 | C18 | C19 | H192 | 68.2° | 61.7° |
| H182 | C18 | C19 | H191 | 170.9° | 178.5° |
| H182 | C18 | C19 | H192 | 51.3° | 58.4° |
| HC1 | C | C20 | H201 | 170.7° | 178.4° |
| HC1 | C | C20 | H202 | 51.1° | 58.4° |
| HC2 | C | C20 | H201 | 51.1° | 58.4° |
| HC2 | C | C20 | H202 | 68.4° | 61.7° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
| H9 | C9 | N2 | HN2 | 2.0° | 0.1° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
