STM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C6 | O1 | sing | 1.35Å | 1.42Å | |
| O5 | C23 | sing | 1.36Å | 1.35Å | |
| O3 | C16 | doub | 1.21Å | 1.24Å | |
| C5 | N | doub | 1.33Å | 1.32Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C11 | sing | 1.48Å | 1.46Å | |
| C16 | C15 | sing | 1.47Å | 1.45Å | |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| O4 | C15 | sing | 1.36Å | 1.37Å | |
| O4 | C17 | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| O6 | C24 | sing | 1.43Å | 1.44Å | |
| O6 | C22 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | doub | 1.36Å | 1.48Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| O1 | C7 | sing | 1.45Å | 1.42Å | |
| C8 | C4 | sing | 1.48Å | 1.48Å | |
| C8 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.49Å | 1.46Å | |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.46Å | |
| C14 | N2 | sing | 1.39Å | 1.34Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C18 | sing | 1.48Å | 1.52Å | |
| C3 | N3 | sing | 1.39Å | 1.37Å | |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C5 | 124.0° | 120.0° |
| O | C6 | O1 | 119.1° | 120.0° |
| C5 | C6 | O1 | 116.9° | 120.0° |
| C6 | C5 | N | 117.6° | 119.5° |
| C6 | C5 | C1 | 121.2° | 119.5° |
| C6 | O1 | C7 | 120.9° | 117.0° |
| O5 | C23 | C22 | 119.1° | 120.2° |
| O5 | C23 | C18 | 120.4° | 120.1° |
| C23 | O5 | H13 | 109.5° | 114.0° |
| O3 | C16 | C11 | 120.9° | 120.1° |
| O3 | C16 | C15 | 119.0° | 120.1° |
| N | C5 | C1 | 121.2° | 121.0° |
| C5 | N | C4 | 121.9° | 121.9° |
| C5 | C1 | C | 117.4° | 120.4° |
| C5 | C1 | C2 | 119.7° | 119.3° |
| N | C4 | C8 | 115.1° | 119.7° |
| N | C4 | C3 | 120.7° | 120.7° |
| C9 | C10 | C11 | 119.3° | 118.2° |
| C10 | C9 | C8 | 120.0° | 119.3° |
| C10 | C9 | H16 | 120.0° | 120.3° |
| C9 | C10 | H17 | 120.3° | 120.9° |
| C10 | C11 | C16 | 119.8° | 120.8° |
| C10 | C11 | C12 | 119.1° | 119.4° |
| C11 | C10 | H17 | 120.4° | 120.9° |
| C11 | C16 | C15 | 120.1° | 119.8° |
| C16 | C11 | C12 | 121.1° | 119.8° |
| C16 | C15 | O4 | 118.3° | 119.6° |
| C16 | C15 | C14 | 118.9° | 120.8° |
| C9 | C8 | C4 | 119.8° | 119.4° |
| C9 | C8 | N1 | 119.3° | 121.1° |
| C8 | C9 | H16 | 120.0° | 120.4° |
| C15 | O4 | C17 | 120.0° | 117.0° |
| O4 | C15 | C14 | 122.8° | 119.7° |
| O4 | C17 | H20 | 109.5° | 109.5° |
| O4 | C17 | H21 | 109.5° | 109.5° |
| O4 | C17 | H22 | 109.4° | 109.4° |
| C | C1 | C2 | 123.0° | 120.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C11 | C12 | N1 | 121.1° | 120.4° |
| C11 | C12 | C13 | 121.0° | 119.1° |
| C24 | O6 | C22 | 120.1° | 117.0° |
| O6 | C24 | H10 | 109.5° | 109.5° |
| O6 | C24 | H11 | 109.5° | 109.5° |
| O6 | C24 | H12 | 109.5° | 109.5° |
| O6 | C22 | C23 | 119.5° | 120.0° |
| O6 | C22 | C21 | 119.9° | 120.0° |
| C15 | C14 | C13 | 118.8° | 120.7° |
| C15 | C14 | N2 | 122.5° | 119.6° |
| C1 | C2 | C3 | 117.7° | 118.3° |
| C1 | C2 | C18 | 120.4° | 120.9° |
| O1 | C7 | H1 | 109.5° | 109.4° |
| O1 | C7 | H2 | 109.4° | 109.4° |
| O1 | C7 | H3 | 109.4° | 109.5° |
| C4 | C8 | N1 | 120.4° | 119.5° |
| C8 | C4 | C3 | 123.7° | 119.7° |
| C8 | N1 | C12 | 121.0° | 121.6° |
| N1 | C12 | C13 | 117.9° | 120.5° |
| C12 | C13 | C14 | 120.1° | 119.8° |
| C12 | C13 | O2 | 119.3° | 120.1° |
| C4 | C3 | C2 | 118.7° | 119.0° |
| C4 | C3 | N3 | 119.6° | 120.5° |
| C22 | C23 | C18 | 120.5° | 119.7° |
| C23 | C22 | C21 | 120.6° | 120.0° |
| C23 | C18 | C2 | 120.4° | 120.2° |
| C23 | C18 | C19 | 118.8° | 119.8° |
| C13 | C14 | N2 | 118.7° | 119.6° |
| C14 | C13 | O2 | 120.6° | 120.1° |
| C14 | N2 | H18 | 109.5° | 120.0° |
| C14 | N2 | H19 | 109.5° | 120.0° |
| C3 | C2 | C18 | 121.9° | 120.8° |
| C2 | C3 | N3 | 121.6° | 120.6° |
| C2 | C18 | C19 | 120.8° | 120.1° |
| C3 | N3 | H14 | 109.5° | 120.0° |
| C3 | N3 | H15 | 109.5° | 120.0° |
| C22 | C21 | C20 | 119.5° | 120.3° |
| C22 | C21 | H9 | 120.3° | 119.9° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C18 | C19 | H7 | 119.7° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.3° |
| C21 | C20 | H8 | 120.0° | 119.9° |
| C20 | C21 | H9 | 120.2° | 119.8° |
| C20 | C19 | H7 | 119.7° | 120.0° |
| C19 | C20 | H8 | 120.0° | 119.9° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C | H5 | 109.4° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.4° |
| H10 | C24 | H12 | 109.4° | 109.4° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H14 | N3 | H15 | 109.4° | 120.0° |
| H18 | N2 | H19 | 109.4° | 120.0° |
| H20 | C17 | H21 | 109.4° | 109.5° |
| H20 | C17 | H22 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C5 | O1 | 179.9° | 179.7° |
| O | C6 | C5 | N | 90.2° | 175.5° |
| O | C6 | C5 | C1 | 92.8° | 4.8° |
| O | C6 | O1 | C7 | 67.6° | 0.0° |
| C6 | C5 | N | C1 | 177.0° | 179.7° |
| C6 | C5 | N | C4 | 176.7° | 180.0° |
| C6 | C5 | C1 | C | 1.7° | 0.0° |
| C6 | C5 | C1 | C2 | 178.6° | 180.0° |
| C5 | C6 | O1 | C7 | 112.5° | 179.7° |
| O1 | C6 | C5 | N | 89.9° | 4.8° |
| O1 | C6 | C5 | C1 | 87.1° | 174.9° |
| C6 | O1 | C7 | H1 | 180.0° | 60.0° |
| C6 | O1 | C7 | H2 | 60.0° | 60.0° |
| C6 | O1 | C7 | H3 | 60.0° | 180.0° |
| O5 | C23 | C22 | O6 | 0.5° | 0.3° |
| O5 | C23 | C22 | C18 | 178.4° | 179.4° |
| O5 | C23 | C18 | C2 | 2.8° | 0.3° |
| O5 | C23 | C22 | C21 | 178.4° | 180.0° |
| O5 | C23 | C18 | C19 | 179.3° | 180.0° |
| O3 | C16 | C11 | C10 | 0.7° | 0.0° |
| O3 | C16 | C11 | C15 | 179.5° | 179.7° |
| O3 | C16 | C15 | O4 | 0.4° | 0.3° |
| O3 | C16 | C11 | C12 | 179.8° | 179.8° |
| O3 | C16 | C15 | C14 | 179.3° | 179.8° |
| N | C5 | C1 | C | 178.5° | 179.7° |
| N | C5 | C1 | C2 | 1.7° | 0.2° |
| C5 | N | C4 | C8 | 175.4° | 180.0° |
| C5 | N | C4 | C3 | 3.2° | 0.0° |
| C1 | C5 | N | C4 | 0.3° | 0.3° |
| C5 | C1 | C | C2 | 179.7° | 180.0° |
| C5 | C1 | C2 | C3 | 0.8° | 0.0° |
| C5 | C1 | C2 | C18 | 179.3° | 180.0° |
| C5 | C1 | C | H4 | 90.2° | 82.9° |
| C5 | C1 | C | H5 | 149.9° | 157.1° |
| C5 | C1 | C | H6 | 29.9° | 37.2° |
| N | C4 | C8 | C9 | 9.8° | 27.1° |
| N | C4 | C8 | C3 | 171.9° | 180.0° |
| N | C4 | C8 | N1 | 162.2° | 152.7° |
| N | C4 | C3 | C2 | 4.1° | 0.2° |
| N | C4 | C3 | N3 | 178.7° | 180.0° |
| C9 | C10 | C11 | H17 | 180.0° | 180.0° |
| C9 | C10 | C11 | C16 | 179.1° | 180.0° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.4° | 0.2° |
| C10 | C9 | C8 | C4 | 176.4° | 180.0° |
| C10 | C9 | C8 | N1 | 4.3° | 0.3° |
| C10 | C11 | C16 | C12 | 179.5° | 179.8° |
| C10 | C11 | C16 | C15 | 178.8° | 179.7° |
| C11 | C10 | C9 | C8 | 3.2° | 0.1° |
| C10 | C11 | C12 | N1 | 0.6° | 0.3° |
| C10 | C11 | C12 | C13 | 179.0° | 179.7° |
| C11 | C10 | C9 | H16 | 176.8° | 180.0° |
| C11 | C16 | C15 | O4 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.1° |
| C16 | C11 | C12 | N1 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.5° | 0.0° |
| C16 | C11 | C10 | H17 | 0.9° | 0.0° |
| C16 | C15 | O4 | C14 | 179.6° | 179.9° |
| C16 | C15 | O4 | C17 | 111.0° | 67.3° |
| C15 | C16 | C11 | C12 | 0.7° | 0.1° |
| C16 | C15 | C14 | C13 | 1.3° | 0.0° |
| C16 | C15 | C14 | N2 | 180.0° | 180.0° |
| C9 | C8 | C4 | N1 | 171.9° | 179.7° |
| C9 | C8 | N1 | C12 | 3.6° | 0.3° |
| C9 | C8 | C4 | C3 | 178.4° | 152.9° |
| C8 | C9 | C10 | H17 | 176.8° | 180.0° |
| O4 | C15 | C14 | C13 | 179.1° | 180.0° |
| O4 | C15 | C14 | N2 | 0.4° | 0.1° |
| C15 | O4 | C17 | H20 | 180.0° | 66.8° |
| C15 | O4 | C17 | H21 | 60.0° | 173.2° |
| C15 | O4 | C17 | H22 | 60.0° | 53.2° |
| C17 | O4 | C15 | C14 | 68.6° | 112.6° |
| O4 | C17 | H20 | H21 | 120.0° | 120.0° |
| O4 | C17 | H20 | H22 | 120.0° | 120.0° |
| O4 | C17 | H21 | H22 | 120.0° | 120.0° |
| C | C1 | C2 | C3 | 179.5° | 180.0° |
| C | C1 | C2 | C18 | 0.4° | 0.0° |
| C1 | C | H4 | H5 | 120.0° | 119.9° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C11 | C12 | N1 | C8 | 1.8° | 0.0° |
| C11 | C12 | N1 | C13 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C11 | C12 | C13 | O2 | 179.6° | 180.0° |
| C12 | C11 | C10 | H17 | 178.6° | 179.8° |
| C24 | O6 | C22 | C23 | 116.7° | 179.7° |
| C24 | O6 | C22 | C21 | 62.2° | 0.0° |
| O6 | C24 | H10 | H11 | 120.0° | 120.0° |
| O6 | C24 | H10 | H12 | 120.0° | 120.0° |
| O6 | C24 | H11 | H12 | 120.0° | 120.0° |
| O6 | C22 | C23 | C21 | 178.9° | 179.7° |
| O6 | C22 | C23 | C18 | 178.9° | 179.7° |
| O6 | C22 | C21 | C20 | 179.1° | 180.0° |
| O6 | C22 | C21 | H9 | 0.9° | 0.0° |
| C22 | O6 | C24 | H10 | 180.0° | 180.0° |
| C22 | O6 | C24 | H11 | 60.0° | 60.0° |
| C22 | O6 | C24 | H12 | 60.0° | 60.0° |
| C15 | C14 | C13 | C12 | 1.6° | 0.0° |
| C15 | C14 | C13 | N2 | 178.7° | 180.0° |
| C15 | C14 | C13 | O2 | 179.6° | 180.0° |
| C15 | C14 | N2 | H18 | 180.0° | 173.9° |
| C15 | C14 | N2 | H19 | 60.0° | 6.0° |
| C1 | C2 | C3 | C4 | 2.0° | 0.3° |
| C1 | C2 | C18 | C23 | 113.2° | 90.2° |
| C1 | C2 | C3 | C18 | 179.9° | 180.0° |
| C1 | C2 | C3 | N3 | 179.2° | 180.0° |
| C1 | C2 | C18 | C19 | 64.6° | 90.0° |
| C2 | C1 | C | H4 | 90.1° | 97.2° |
| C2 | C1 | C | H5 | 29.8° | 22.8° |
| C2 | C1 | C | H6 | 149.8° | 142.8° |
| O1 | C7 | H1 | H2 | 120.0° | 119.9° |
| O1 | C7 | H1 | H3 | 120.0° | 120.0° |
| O1 | C7 | H2 | H3 | 120.0° | 120.0° |
| C4 | C8 | N1 | C12 | 175.6° | 180.0° |
| C8 | C4 | C3 | C2 | 175.5° | 179.7° |
| C8 | C4 | C3 | N3 | 7.3° | 0.0° |
| C4 | C8 | C9 | H16 | 3.6° | 0.0° |
| C8 | N1 | C12 | C13 | 177.9° | 180.0° |
| N1 | C8 | C4 | C3 | 9.7° | 27.3° |
| N1 | C8 | C9 | H16 | 175.7° | 179.8° |
| N1 | C12 | C13 | C14 | 178.9° | 180.0° |
| N1 | C12 | C13 | O2 | 0.1° | 0.0° |
| C12 | C13 | C14 | O2 | 178.8° | 180.0° |
| C12 | C13 | C14 | N2 | 179.7° | 180.0° |
| C4 | C3 | C2 | N3 | 177.2° | 179.8° |
| C4 | C3 | C2 | C18 | 177.9° | 179.7° |
| C4 | C3 | N3 | H14 | 180.0° | 164.5° |
| C4 | C3 | N3 | H15 | 60.0° | 15.5° |
| C22 | C23 | C18 | C2 | 178.8° | 179.7° |
| C22 | C23 | C18 | C19 | 0.9° | 0.6° |
| C23 | C22 | C21 | C20 | 0.2° | 0.3° |
| C23 | C22 | C21 | H9 | 179.8° | 179.7° |
| C22 | C23 | O5 | H13 | 180.0° | 90.0° |
| C23 | C18 | C2 | C3 | 66.9° | 89.8° |
| C23 | C18 | C2 | C19 | 177.8° | 179.7° |
| C18 | C23 | C22 | C21 | 0.0° | 0.6° |
| C23 | C18 | C19 | C20 | 1.6° | 0.3° |
| C23 | C18 | C19 | H7 | 178.4° | 179.8° |
| C18 | C23 | O5 | H13 | 1.6° | 90.6° |
| C13 | C14 | N2 | H18 | 1.3° | 6.1° |
| C13 | C14 | N2 | H19 | 121.3° | 173.9° |
| N2 | C14 | C13 | O2 | 0.8° | 0.0° |
| C14 | N2 | H18 | H19 | 120.0° | 180.0° |
| C3 | C2 | C18 | C19 | 115.3° | 90.0° |
| C2 | C3 | N3 | H14 | 2.9° | 15.3° |
| C2 | C3 | N3 | H15 | 117.1° | 164.8° |
| C18 | C2 | C3 | N3 | 0.8° | 0.0° |
| C2 | C18 | C19 | C20 | 179.5° | 180.0° |
| C2 | C18 | C19 | H7 | 0.5° | 0.1° |
| C3 | N3 | H14 | H15 | 120.0° | 180.0° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C22 | C21 | C20 | H8 | 179.5° | 179.9° |
| C18 | C19 | C20 | C21 | 1.5° | 0.0° |
| C18 | C19 | C20 | H7 | 180.0° | 179.9° |
| C18 | C19 | C20 | H8 | 178.6° | 179.9° |
| C21 | C20 | C19 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | H7 | 178.5° | 179.9° |
| C19 | C20 | C21 | H9 | 179.5° | 180.0° |
| H1 | C7 | H2 | H3 | 120.1° | 120.1° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H7 | C19 | C20 | H8 | 1.5° | 0.0° |
| H8 | C20 | C21 | H9 | 0.5° | 0.0° |
| H10 | C24 | H11 | H12 | 120.0° | 120.0° |
| H16 | C9 | C10 | H17 | 3.2° | 0.0° |
| H20 | C17 | H21 | H22 | 120.0° | 120.0° |
