WBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C | C21 | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| N | C20 | sing | 1.47Å | 1.48Å | |
| N | C3 | sing | 1.39Å | 1.44Å | |
| C4 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| O | C12 | doub | 1.22Å | 1.25Å | |
| N1 | C7 | sing | 1.35Å | 1.41Å | |
| N1 | C8 | sing | 1.40Å | 1.42Å | |
| C7 | O1 | doub | 1.22Å | 1.27Å | |
| C12 | C8 | sing | 1.41Å | 1.50Å | |
| C12 | N2 | sing | 1.35Å | 1.43Å | |
| C8 | C9 | doub | 1.37Å | 1.39Å | |
| N2 | C11 | sing | 1.36Å | 1.40Å | |
| C9 | C10 | sing | 1.41Å | 1.47Å | |
| C11 | C10 | doub | 1.36Å | 1.41Å | |
| C10 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H120 | sing | 1.09Å | 1.10Å | |
| C20 | H220 | sing | 1.09Å | 1.10Å | |
| C21 | H121 | sing | 1.09Å | 1.10Å | |
| C21 | H221 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.3° | 109.3° |
| C1 | C | C21 | 111.5° | 109.2° |
| C1 | C | H1 | 109.0° | 109.5° |
| C1 | C | H2 | 109.0° | 109.6° |
| C | C1 | H11 | 109.0° | 109.5° |
| C | C1 | H21 | 109.0° | 109.5° |
| C1 | C2 | N | 111.6° | 109.5° |
| C2 | C1 | H11 | 109.0° | 109.5° |
| C2 | C1 | H21 | 109.0° | 109.5° |
| C1 | C2 | H12 | 108.9° | 109.4° |
| C1 | C2 | H22 | 108.9° | 109.4° |
| C | C21 | C20 | 111.1° | 109.3° |
| C21 | C | H1 | 109.0° | 109.5° |
| C21 | C | H2 | 109.0° | 109.5° |
| C | C21 | H121 | 109.1° | 109.5° |
| C | C21 | H221 | 109.1° | 109.4° |
| C2 | N | C20 | 116.5° | 111.2° |
| C2 | N | C3 | 122.5° | 111.0° |
| N | C2 | H12 | 108.9° | 109.5° |
| N | C2 | H22 | 108.9° | 109.5° |
| C21 | C20 | N | 111.5° | 109.5° |
| C21 | C20 | H120 | 109.0° | 109.4° |
| C21 | C20 | H220 | 109.0° | 109.4° |
| C20 | C21 | H121 | 109.0° | 109.6° |
| C20 | C21 | H221 | 109.1° | 109.5° |
| C20 | N | C3 | 118.5° | 111.0° |
| N | C20 | H120 | 109.0° | 109.5° |
| N | C20 | H220 | 109.0° | 109.5° |
| N | C3 | C4 | 125.7° | 119.9° |
| N | C3 | C19 | 116.1° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | C19 | 118.2° | 120.2° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.4° | 119.9° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.1° |
| C3 | C19 | C18 | 121.0° | 120.0° |
| C3 | C19 | H19 | 119.5° | 120.0° |
| C5 | C6 | C18 | 120.2° | 119.9° |
| C5 | C6 | C7 | 124.3° | 120.1° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C19 | C18 | C6 | 121.0° | 119.9° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C18 | C6 | C7 | 115.3° | 120.1° |
| C6 | C18 | H18 | 119.5° | 120.0° |
| C6 | C7 | N1 | 115.4° | 120.0° |
| C6 | C7 | O1 | 121.1° | 120.0° |
| O | C12 | C8 | 123.8° | 119.9° |
| O | C12 | N2 | 118.5° | 119.9° |
| C7 | N1 | C8 | 127.1° | 120.0° |
| N1 | C7 | O1 | 123.5° | 120.0° |
| C7 | N1 | HN1 | 116.5° | 120.0° |
| N1 | C8 | C12 | 112.0° | 120.4° |
| N1 | C8 | C9 | 128.3° | 120.4° |
| C8 | N1 | HN1 | 116.4° | 120.0° |
| C8 | C12 | N2 | 117.8° | 120.2° |
| C12 | C8 | C9 | 119.4° | 119.3° |
| C12 | N2 | C11 | 122.1° | 121.0° |
| C12 | N2 | HN2 | 119.0° | 119.5° |
| C8 | C9 | C10 | 120.6° | 119.1° |
| C8 | C9 | H9 | 119.7° | 120.4° |
| N2 | C11 | C10 | 120.4° | 120.7° |
| C11 | N2 | HN2 | 118.9° | 119.5° |
| N2 | C11 | H11A | 119.8° | 119.6° |
| C9 | C10 | C11 | 119.8° | 119.8° |
| C9 | C10 | C13 | 118.9° | 120.1° |
| C10 | C9 | H9 | 119.7° | 120.5° |
| C11 | C10 | C13 | 121.3° | 120.1° |
| C10 | C11 | H11A | 119.8° | 119.7° |
| C10 | C13 | C17 | 121.3° | 120.9° |
| C10 | C13 | C14 | 120.3° | 120.9° |
| C17 | C13 | C14 | 118.4° | 118.2° |
| C13 | C17 | C16 | 118.5° | 119.0° |
| C13 | C17 | H17 | 120.8° | 120.5° |
| C13 | C14 | C15 | 119.6° | 119.0° |
| C13 | C14 | H14 | 120.2° | 120.6° |
| C17 | C16 | N3 | 123.5° | 120.9° |
| C17 | C16 | H16 | 118.3° | 119.6° |
| C16 | C17 | H17 | 120.8° | 120.5° |
| C14 | C15 | N3 | 122.5° | 120.9° |
| C15 | C14 | H14 | 120.2° | 120.4° |
| C14 | C15 | H15 | 118.7° | 119.5° |
| C16 | N3 | C15 | 117.5° | 122.0° |
| N3 | C16 | H16 | 118.3° | 119.5° |
| N3 | C15 | H15 | 118.7° | 119.6° |
| H1 | C | H2 | 109.5° | 109.6° |
| H11 | C1 | H21 | 109.4° | 109.6° |
| H12 | C2 | H22 | 109.5° | 109.5° |
| H120 | C20 | H220 | 109.4° | 109.5° |
| H121 | C21 | H221 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H11 | 120.3° | 120.0° |
| C | C1 | C2 | H21 | 120.3° | 119.9° |
| C1 | C | C21 | H1 | 120.3° | 119.9° |
| C1 | C | C21 | H2 | 120.3° | 120.0° |
| C | C1 | C2 | N | 51.0° | 59.2° |
| C1 | C | C21 | C20 | 55.1° | 57.6° |
| C1 | C | H1 | H2 | 119.1° | 120.2° |
| C | C1 | H11 | H21 | 119.1° | 120.1° |
| C | C1 | C2 | H12 | 171.3° | 60.8° |
| C | C1 | C2 | H22 | 69.4° | 179.2° |
| C1 | C | C21 | H121 | 175.3° | 177.7° |
| C1 | C | C21 | H221 | 65.2° | 62.3° |
| C2 | C1 | C | C21 | 54.5° | 57.6° |
| C1 | C2 | N | H12 | 120.3° | 120.0° |
| C1 | C2 | N | H22 | 120.3° | 120.0° |
| C1 | C2 | N | C20 | 50.6° | 61.7° |
| C1 | C2 | N | C3 | 148.0° | 174.1° |
| C2 | C1 | C | H1 | 65.8° | 62.2° |
| C2 | C1 | C | H2 | 174.8° | 177.6° |
| C2 | C1 | H11 | H21 | 119.2° | 120.1° |
| C1 | C2 | H12 | H22 | 119.0° | 119.9° |
| C | C21 | C20 | H121 | 120.3° | 120.0° |
| C | C21 | C20 | H221 | 120.3° | 119.9° |
| C | C21 | C20 | N | 52.1° | 59.1° |
| C21 | C | H1 | H2 | 119.1° | 120.1° |
| C21 | C | C1 | H11 | 65.8° | 62.3° |
| C21 | C | C1 | H21 | 174.8° | 177.5° |
| C | C21 | C20 | H120 | 68.2° | 179.2° |
| C | C21 | C20 | H220 | 172.4° | 60.9° |
| C | C21 | H121 | H221 | 119.2° | 120.0° |
| C2 | N | C20 | C21 | 51.2° | 61.7° |
| C2 | N | C20 | C3 | 162.2° | 124.1° |
| C2 | N | C3 | C4 | 7.3° | 124.5° |
| C2 | N | C3 | C19 | 172.6° | 55.8° |
| N | C2 | C1 | H11 | 69.3° | 60.8° |
| N | C2 | C1 | H21 | 171.2° | 179.1° |
| N | C2 | H12 | H22 | 119.0° | 120.0° |
| C2 | N | C20 | H120 | 69.1° | 178.2° |
| C2 | N | C20 | H220 | 171.6° | 58.2° |
| C21 | C20 | N | H120 | 120.3° | 120.0° |
| C21 | C20 | N | H220 | 120.3° | 120.0° |
| C21 | C20 | N | C3 | 146.6° | 174.1° |
| C20 | C21 | C | H1 | 65.2° | 62.3° |
| C20 | C21 | C | H2 | 175.4° | 177.6° |
| C21 | C20 | H120 | H220 | 119.1° | 119.9° |
| C20 | C21 | H121 | H221 | 119.2° | 120.1° |
| C20 | N | C3 | C4 | 153.8° | 0.2° |
| C20 | N | C3 | C19 | 26.3° | 180.0° |
| C20 | N | C2 | H12 | 171.0° | 58.3° |
| C20 | N | C2 | H22 | 69.7° | 178.3° |
| N | C20 | H120 | H220 | 119.1° | 120.0° |
| N | C20 | C21 | H121 | 172.4° | 179.1° |
| N | C20 | C21 | H221 | 68.2° | 60.7° |
| N | C3 | C4 | C19 | 179.9° | 179.8° |
| N | C3 | C4 | C5 | 179.6° | 180.0° |
| N | C3 | C19 | C18 | 179.3° | 179.7° |
| C3 | N | C2 | H12 | 27.7° | 65.9° |
| C3 | N | C2 | H22 | 91.7° | 54.2° |
| N | C3 | C4 | H4 | 0.4° | 0.0° |
| N | C3 | C19 | H19 | 0.7° | 0.0° |
| C3 | N | C20 | H120 | 93.1° | 54.1° |
| C3 | N | C20 | H220 | 26.3° | 65.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C4 | C3 | C19 | C18 | 0.8° | 0.6° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C4 | C3 | C19 | H19 | 179.2° | 179.7° |
| C5 | C4 | C3 | C19 | 0.5° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C18 | 1.7° | 0.0° |
| C4 | C5 | C6 | C7 | 173.3° | 180.0° |
| C3 | C19 | C18 | H19 | 180.0° | 179.7° |
| C3 | C19 | C18 | C6 | 0.1° | 0.6° |
| C19 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C19 | C18 | H18 | 179.8° | 179.8° |
| C5 | C6 | C18 | C19 | 1.5° | 0.3° |
| C5 | C6 | C18 | C7 | 175.5° | 180.0° |
| C5 | C6 | C7 | N1 | 9.3° | 180.0° |
| C5 | C6 | C7 | O1 | 171.9° | 0.0° |
| C6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | C6 | C18 | H18 | 178.5° | 180.0° |
| C19 | C18 | C6 | H18 | 180.0° | 179.7° |
| C19 | C18 | C6 | C7 | 174.0° | 179.7° |
| C18 | C6 | C7 | N1 | 175.4° | 0.0° |
| C18 | C6 | C7 | O1 | 3.4° | 180.0° |
| C18 | C6 | C5 | H5 | 178.3° | 180.0° |
| C6 | C18 | C19 | H19 | 179.8° | 179.7° |
| C6 | C7 | N1 | O1 | 178.7° | 180.0° |
| C6 | C7 | N1 | C8 | 179.7° | 175.0° |
| C6 | C7 | N1 | HN1 | 0.3° | 4.9° |
| C7 | C6 | C5 | H5 | 6.7° | 0.0° |
| C7 | C6 | C18 | H18 | 6.0° | 0.0° |
| O | C12 | C8 | N1 | 5.9° | 0.1° |
| O | C12 | C8 | N2 | 178.5° | 180.0° |
| O | C12 | C8 | C9 | 179.8° | 180.0° |
| O | C12 | N2 | C11 | 179.7° | 179.9° |
| O | C12 | N2 | HN2 | 0.3° | 0.2° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C8 | C12 | 166.8° | 58.6° |
| C7 | N1 | C8 | C9 | 6.4° | 121.4° |
| C8 | N1 | C7 | O1 | 1.0° | 5.0° |
| N1 | C8 | C12 | C9 | 173.9° | 180.0° |
| N1 | C8 | C12 | N2 | 172.6° | 180.0° |
| N1 | C8 | C9 | C10 | 172.6° | 179.7° |
| N1 | C8 | C9 | H9 | 7.4° | 0.0° |
| O1 | C7 | N1 | HN1 | 179.0° | 175.1° |
| C8 | C12 | N2 | C11 | 1.2° | 0.0° |
| C12 | C8 | C9 | C10 | 0.2° | 0.3° |
| C12 | C8 | N1 | HN1 | 13.2° | 121.4° |
| C8 | C12 | N2 | HN2 | 178.8° | 179.7° |
| C12 | C8 | C9 | H9 | 179.8° | 180.0° |
| N2 | C12 | C8 | C9 | 1.3° | 0.0° |
| C12 | N2 | C11 | HN2 | 180.0° | 179.7° |
| C12 | N2 | C11 | C10 | 0.2° | 0.3° |
| C12 | N2 | C11 | H11A | 179.7° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 1.2° | 0.6° |
| C8 | C9 | C10 | C13 | 176.7° | 180.0° |
| C9 | C8 | N1 | HN1 | 173.6° | 58.6° |
| N2 | C11 | C10 | C9 | 1.4° | 0.6° |
| N2 | C11 | C10 | H11A | 180.0° | 179.9° |
| N2 | C11 | C10 | C13 | 176.4° | 180.0° |
| C9 | C10 | C11 | C13 | 177.9° | 179.4° |
| C9 | C10 | C13 | C17 | 16.6° | 114.9° |
| C9 | C10 | C13 | C14 | 162.7° | 65.0° |
| C9 | C10 | C11 | H11A | 178.5° | 179.5° |
| C11 | C10 | C13 | C17 | 161.3° | 64.5° |
| C11 | C10 | C13 | C14 | 19.4° | 115.5° |
| C10 | C11 | N2 | HN2 | 179.8° | 180.0° |
| C11 | C10 | C9 | H9 | 178.8° | 179.7° |
| C10 | C13 | C17 | C14 | 179.3° | 180.0° |
| C10 | C13 | C17 | C16 | 179.4° | 180.0° |
| C10 | C13 | C14 | C15 | 179.4° | 180.0° |
| C13 | C10 | C9 | H9 | 3.3° | 0.3° |
| C13 | C10 | C11 | H11A | 3.6° | 0.1° |
| C10 | C13 | C14 | H14 | 0.6° | 0.0° |
| C10 | C13 | C17 | H17 | 0.7° | 0.0° |
| C13 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C17 | C16 | N3 | 0.0° | 0.0° |
| C17 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C17 | C16 | H16 | 180.0° | 180.0° |
| C14 | C13 | C17 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N3 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C17 | H17 | 180.0° | 180.0° |
| C17 | C16 | N3 | H16 | 180.0° | 180.0° |
| C17 | C16 | N3 | C15 | 0.1° | 0.0° |
| C14 | C15 | N3 | C16 | 0.2° | 0.0° |
| C14 | C15 | N3 | H15 | 180.0° | 180.0° |
| C16 | N3 | C15 | H15 | 179.9° | 180.0° |
| N3 | C16 | C17 | H17 | 180.0° | 180.0° |
| N3 | C15 | C14 | H14 | 179.8° | 180.0° |
| C15 | N3 | C16 | H16 | 179.9° | 180.0° |
| H1 | C | C1 | H11 | 173.9° | 177.9° |
| H1 | C | C1 | H21 | 54.5° | 57.7° |
| H1 | C | C21 | H121 | 55.0° | 57.8° |
| H1 | C | C21 | H221 | 174.5° | 177.8° |
| H2 | C | C1 | H11 | 54.5° | 57.6° |
| H2 | C | C1 | H21 | 64.9° | 62.5° |
| H2 | C | C21 | H121 | 64.4° | 62.4° |
| H2 | C | C21 | H221 | 55.1° | 57.7° |
| H11 | C1 | C2 | H12 | 51.0° | 179.2° |
| H11 | C1 | C2 | H22 | 170.4° | 59.3° |
| H21 | C1 | C2 | H12 | 68.4° | 59.1° |
| H21 | C1 | C2 | H22 | 50.9° | 60.9° |
| HN2 | N2 | C11 | H11A | 0.3° | 0.1° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
| H120 | C20 | C21 | H121 | 52.0° | 60.8° |
| H120 | C20 | C21 | H221 | 171.5° | 59.3° |
| H220 | C20 | C21 | H121 | 67.3° | 59.1° |
| H220 | C20 | C21 | H221 | 52.2° | 179.3° |
