1VE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | N17 | sing | 1.36Å | 1.38Å | Aromatic |
| N24 | C16 | sing | 1.36Å | 1.34Å | Aromatic |
| N17 | C16 | doub | 1.30Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | O14 | sing | 1.43Å | 1.43Å | |
| O14 | C13 | sing | 1.36Å | 1.40Å | |
| O8 | C7 | doub | 1.21Å | 1.23Å | |
| C26 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.35Å | |
| C6 | C2 | sing | 1.48Å | 1.42Å | Aromatic |
| C6 | N5 | doub | 1.32Å | 1.30Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.30Å | Aromatic |
| N5 | O4 | sing | 1.21Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | O4 | sing | 1.21Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H29 | sing | 1.08Å | 1.08Å | |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C12 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.08Å | 1.08Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C26 | H38 | sing | 1.08Å | 1.08Å | |
| N1 | H28 | sing | 0.97Å | 1.00Å | |
| N1 | H27 | sing | 0.97Å | 1.00Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| N24 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.4° | 120.4° |
| C21 | C20 | C19 | 120.3° | 120.7° |
| C20 | C21 | H36 | 119.8° | 119.8° |
| C21 | C20 | H35 | 119.9° | 119.6° |
| C21 | C22 | C23 | 119.6° | 119.6° |
| C22 | C21 | H36 | 119.8° | 119.8° |
| C21 | C22 | H37 | 120.2° | 120.2° |
| C20 | C19 | C18 | 119.5° | 119.9° |
| C20 | C19 | H34 | 120.3° | 120.0° |
| C19 | C20 | H35 | 119.9° | 119.7° |
| C22 | C23 | C18 | 120.1° | 119.9° |
| C22 | C23 | N24 | 134.4° | 134.1° |
| C23 | C22 | H37 | 120.2° | 120.2° |
| C19 | C18 | C23 | 120.1° | 119.5° |
| C19 | C18 | N17 | 131.0° | 133.6° |
| C18 | C19 | H34 | 120.3° | 120.1° |
| C18 | C23 | N24 | 105.5° | 106.1° |
| C23 | C18 | N17 | 108.9° | 106.9° |
| C23 | N24 | C16 | 109.5° | 107.3° |
| C23 | N24 | H25 | 125.2° | 126.4° |
| C18 | N17 | C16 | 106.6° | 109.6° |
| N24 | C16 | N17 | 109.5° | 110.1° |
| N24 | C16 | C15 | 124.9° | 124.9° |
| C16 | N24 | H25 | 125.3° | 126.4° |
| N17 | C16 | C15 | 125.5° | 124.9° |
| C16 | C15 | O14 | 112.0° | 109.4° |
| C16 | C15 | H33 | 108.8° | 109.5° |
| C16 | C15 | H32 | 108.8° | 109.5° |
| C15 | O14 | C13 | 119.2° | 117.0° |
| O14 | C15 | H33 | 108.8° | 109.5° |
| O14 | C15 | H32 | 108.8° | 109.4° |
| O14 | C13 | C26 | 122.7° | 120.0° |
| O14 | C13 | C12 | 116.8° | 120.0° |
| O8 | C7 | C9 | 119.2° | 120.0° |
| O8 | C7 | C6 | 117.5° | 120.0° |
| C13 | C26 | C9 | 120.4° | 119.8° |
| C26 | C13 | C12 | 120.5° | 120.0° |
| C13 | C26 | H38 | 119.8° | 120.1° |
| C26 | C9 | C7 | 118.4° | 120.1° |
| C26 | C9 | C10 | 118.7° | 119.7° |
| C9 | C26 | H38 | 119.8° | 120.1° |
| C13 | C12 | C11 | 119.7° | 120.3° |
| C13 | C12 | H31 | 120.2° | 119.9° |
| C9 | C7 | C6 | 123.3° | 120.0° |
| C7 | C9 | C10 | 122.9° | 120.2° |
| C7 | C6 | C2 | 125.8° | 128.7° |
| C7 | C6 | N5 | 125.4° | 128.7° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C9 | C10 | H29 | 119.8° | 120.1° |
| N1 | C2 | C6 | 127.0° | 128.7° |
| N1 | C2 | N3 | 123.5° | 128.8° |
| C2 | N1 | H28 | 109.5° | 120.0° |
| C2 | N1 | H27 | 109.5° | 120.1° |
| C2 | C6 | N5 | 108.8° | 102.5° |
| C6 | C2 | N3 | 109.5° | 102.5° |
| C6 | N5 | O4 | 105.1° | 109.3° |
| C2 | N3 | O4 | 105.2° | 109.5° |
| N5 | O4 | N3 | 111.5° | 116.1° |
| C12 | C11 | C10 | 120.2° | 120.2° |
| C12 | C11 | H30 | 119.9° | 119.9° |
| C11 | C12 | H31 | 120.1° | 119.9° |
| C11 | C10 | H29 | 119.7° | 120.0° |
| C10 | C11 | H30 | 119.9° | 119.9° |
| H33 | C15 | H32 | 109.4° | 109.5° |
| H28 | N1 | H27 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H36 | 180.0° | 180.0° |
| C21 | C20 | C19 | H35 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | H34 | 179.6° | 180.0° |
| C20 | C21 | C22 | H37 | 179.7° | 180.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C22 | C23 | H37 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.0° |
| C21 | C22 | C23 | N24 | 179.9° | 179.7° |
| C22 | C21 | C20 | H35 | 179.5° | 180.0° |
| C20 | C19 | C18 | H34 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.0° | 0.0° |
| C20 | C19 | C18 | N17 | 179.8° | 180.0° |
| C19 | C20 | C21 | H36 | 179.5° | 180.0° |
| C22 | C23 | C18 | C19 | 0.2° | 0.0° |
| C22 | C23 | C18 | N24 | 179.8° | 179.8° |
| C22 | C23 | C18 | N17 | 179.6° | 180.0° |
| C22 | C23 | N24 | C16 | 179.6° | 179.9° |
| C23 | C22 | C21 | H36 | 179.7° | 180.0° |
| C22 | C23 | N24 | H25 | 0.4° | 0.3° |
| C19 | C18 | C23 | N17 | 179.8° | 179.9° |
| C19 | C18 | C23 | N24 | 179.9° | 179.8° |
| C19 | C18 | N17 | C16 | 179.2° | 179.9° |
| C18 | C19 | C20 | H35 | 179.6° | 180.0° |
| C18 | C23 | N24 | C16 | 0.6° | 0.4° |
| C23 | C18 | N17 | C16 | 1.0° | 0.0° |
| C23 | C18 | C19 | H34 | 180.0° | 180.0° |
| C18 | C23 | C22 | H37 | 179.9° | 180.0° |
| C18 | C23 | N24 | H25 | 179.4° | 180.0° |
| N24 | C23 | C18 | N17 | 0.3° | 0.3° |
| C23 | N24 | C16 | H25 | 180.0° | 179.6° |
| C23 | N24 | C16 | N17 | 1.3° | 0.4° |
| C23 | N24 | C16 | C15 | 178.4° | 179.9° |
| N24 | C23 | C22 | H37 | 0.1° | 0.3° |
| C18 | N17 | C16 | N24 | 1.4° | 0.2° |
| C18 | N17 | C16 | C15 | 178.5° | 179.9° |
| N17 | C18 | C19 | H34 | 0.2° | 0.1° |
| N24 | C16 | N17 | C15 | 177.0° | 179.7° |
| N24 | C16 | C15 | O14 | 70.9° | 0.3° |
| N24 | C16 | C15 | H33 | 49.5° | 119.7° |
| N24 | C16 | C15 | H32 | 168.7° | 120.3° |
| N17 | C16 | C15 | O14 | 112.5° | 180.0° |
| N17 | C16 | C15 | H33 | 127.1° | 59.9° |
| N17 | C16 | C15 | H32 | 7.9° | 60.1° |
| N17 | C16 | N24 | H25 | 178.7° | 180.0° |
| C16 | C15 | O14 | H33 | 120.4° | 120.0° |
| C16 | C15 | O14 | H32 | 120.4° | 119.9° |
| C16 | C15 | O14 | C13 | 100.9° | 180.0° |
| C16 | C15 | H33 | H32 | 118.8° | 120.0° |
| C15 | C16 | N24 | H25 | 1.6° | 0.3° |
| C15 | O14 | C13 | C26 | 33.3° | 180.0° |
| C15 | O14 | C13 | C12 | 143.8° | 0.0° |
| O14 | C15 | H33 | H32 | 118.8° | 120.0° |
| O14 | C13 | C26 | C12 | 177.0° | 180.0° |
| O14 | C13 | C26 | C9 | 179.3° | 179.8° |
| O14 | C13 | C12 | C11 | 179.3° | 180.0° |
| O14 | C13 | C12 | H31 | 0.7° | 0.0° |
| C13 | O14 | C15 | H33 | 138.7° | 60.0° |
| C13 | O14 | C15 | H32 | 19.5° | 60.0° |
| O14 | C13 | C26 | H38 | 0.7° | 0.0° |
| O8 | C7 | C9 | C26 | 9.0° | 0.0° |
| O8 | C7 | C9 | C6 | 179.5° | 180.0° |
| O8 | C7 | C9 | C10 | 171.7° | 179.5° |
| O8 | C7 | C6 | C2 | 19.9° | 0.1° |
| O8 | C7 | C6 | N5 | 158.0° | 180.0° |
| C13 | C26 | C9 | H38 | 180.0° | 179.8° |
| C13 | C26 | C9 | C7 | 178.2° | 180.0° |
| C13 | C26 | C9 | C10 | 1.2° | 0.5° |
| C26 | C13 | C12 | C11 | 2.1° | 0.0° |
| C26 | C13 | C12 | H31 | 177.9° | 180.0° |
| C9 | C26 | C13 | C12 | 2.3° | 0.2° |
| C26 | C9 | C7 | C10 | 179.3° | 179.6° |
| C26 | C9 | C7 | C6 | 170.5° | 180.0° |
| C26 | C9 | C10 | C11 | 0.0° | 0.5° |
| C26 | C9 | C10 | H29 | 180.0° | 179.8° |
| C13 | C12 | C11 | H31 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C13 | C12 | C11 | H30 | 179.1° | 180.0° |
| C12 | C13 | C26 | H38 | 177.8° | 180.0° |
| C9 | C7 | C6 | C2 | 160.5° | 180.0° |
| C9 | C7 | C6 | N5 | 21.6° | 0.0° |
| C7 | C9 | C10 | C11 | 179.3° | 179.9° |
| C7 | C9 | C10 | H29 | 0.7° | 0.2° |
| C7 | C9 | C26 | H38 | 1.8° | 0.2° |
| C6 | C7 | C9 | C10 | 8.8° | 0.4° |
| C7 | C6 | C2 | N1 | 2.1° | 0.2° |
| C7 | C6 | C2 | N5 | 178.2° | 180.0° |
| C7 | C6 | C2 | N3 | 179.1° | 180.0° |
| C7 | C6 | N5 | O4 | 179.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C9 | C10 | C11 | H29 | 180.0° | 179.7° |
| C9 | C10 | C11 | H30 | 179.8° | 179.8° |
| C10 | C9 | C26 | H38 | 178.8° | 179.8° |
| N1 | C2 | C6 | N3 | 178.9° | 179.8° |
| N1 | C2 | C6 | N5 | 179.7° | 179.8° |
| N1 | C2 | N3 | O4 | 179.1° | 179.8° |
| C2 | N1 | H28 | H27 | 120.0° | 180.0° |
| C2 | C6 | N5 | O4 | 1.1° | 0.0° |
| C6 | C2 | N3 | O4 | 0.2° | 0.1° |
| C6 | C2 | N1 | H28 | 178.7° | 179.7° |
| C6 | C2 | N1 | H27 | 58.7° | 0.3° |
| N5 | C6 | C2 | N3 | 0.9° | 0.0° |
| C6 | N5 | O4 | N3 | 1.0° | 0.0° |
| C2 | N3 | O4 | N5 | 0.4° | 0.0° |
| N3 | C2 | N1 | H28 | 0.0° | 0.0° |
| N3 | C2 | N1 | H27 | 120.0° | 180.0° |
| C12 | C11 | C10 | H30 | 180.0° | 180.0° |
| C12 | C11 | C10 | H29 | 179.9° | 180.0° |
| C10 | C11 | C12 | H31 | 179.1° | 180.0° |
| H29 | C10 | C11 | H30 | 0.2° | 0.1° |
| H30 | C11 | C12 | H31 | 0.8° | 0.1° |
| H34 | C19 | C20 | H35 | 0.4° | 0.0° |
| H36 | C21 | C22 | H37 | 0.3° | 0.0° |
| H36 | C21 | C20 | H35 | 0.5° | 0.0° |
