NVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C23 | doub | 1.22Å | 1.40Å | |
| O4 | C22 | sing | 1.36Å | 1.40Å | |
| C23 | C22 | sing | 1.47Å | 1.46Å | |
| C23 | N3 | sing | 1.35Å | 1.38Å | |
| C22 | C10 | doub | 1.39Å | 1.41Å | |
| N3 | C11 | sing | 1.36Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.19Å | |
| C10 | C1 | sing | 1.47Å | 1.56Å | |
| C10 | N2 | sing | 1.34Å | 1.40Å | |
| C11 | N2 | doub | 1.31Å | 1.42Å | |
| C11 | C12 | sing | 1.48Å | 1.53Å | |
| C1 | N1 | sing | 1.36Å | 1.48Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.48Å | 1.47Å | |
| C21 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C16 | O2 | sing | 1.36Å | 1.41Å | |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| C18 | C19 | doub | 1.32Å | 1.34Å | |
| C17 | O2 | sing | 1.44Å | 1.43Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.50Å | 1.56Å | |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | O3 | sing | 1.36Å | 1.43Å | |
| C20 | O3 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C23 | C22 | 120.7° | 120.9° |
| O5 | C23 | N3 | 119.5° | 120.9° |
| O4 | C22 | C23 | 120.4° | 121.0° |
| O4 | C22 | C10 | 119.2° | 121.0° |
| C22 | O4 | H21 | 109.5° | 114.0° |
| C22 | C23 | N3 | 119.7° | 118.2° |
| C23 | C22 | C10 | 120.4° | 118.0° |
| C23 | N3 | C11 | 119.3° | 119.8° |
| C23 | N3 | H14 | 120.4° | 120.0° |
| C22 | C10 | C1 | 119.0° | 119.9° |
| C22 | C10 | N2 | 119.8° | 119.4° |
| N3 | C11 | N2 | 120.5° | 122.4° |
| N3 | C11 | C12 | 120.3° | 118.8° |
| C11 | N3 | H14 | 120.4° | 120.1° |
| O1 | C1 | C10 | 119.7° | 119.6° |
| O1 | C1 | N1 | 118.5° | 119.5° |
| C1 | C10 | N2 | 121.2° | 120.6° |
| C10 | C1 | N1 | 121.8° | 120.9° |
| C10 | N2 | C11 | 120.3° | 122.0° |
| N2 | C11 | C12 | 119.1° | 118.8° |
| C11 | C12 | C13 | 121.5° | 120.1° |
| C11 | C12 | C21 | 118.1° | 120.4° |
| C1 | N1 | C2 | 124.0° | 115.8° |
| C1 | N1 | H1 | 118.0° | 122.1° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C13 | C12 | C21 | 120.4° | 119.5° |
| C12 | C13 | H15 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.2° |
| C14 | C13 | H15 | 120.2° | 120.0° |
| C13 | C14 | H16 | 120.2° | 119.9° |
| C12 | C21 | C16 | 120.5° | 119.9° |
| C12 | C21 | H13 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C15 | C14 | H16 | 120.1° | 119.9° |
| C14 | C15 | H17 | 120.0° | 119.9° |
| N1 | C2 | C3 | 109.5° | 109.6° |
| C2 | N1 | H1 | 118.0° | 122.1° |
| N1 | C2 | H2 | 109.5° | 109.4° |
| N1 | C2 | H3 | 109.5° | 109.5° |
| C21 | C16 | C15 | 119.9° | 120.2° |
| C21 | C16 | O2 | 119.2° | 119.7° |
| C16 | C21 | H13 | 119.7° | 120.0° |
| C15 | C16 | O2 | 120.8° | 120.1° |
| C16 | C15 | H17 | 120.1° | 120.0° |
| C2 | C3 | C4 | 111.2° | 109.7° |
| C3 | C2 | H2 | 109.5° | 109.4° |
| C3 | C2 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.0° | 109.4° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C16 | O2 | C17 | 115.5° | 116.4° |
| C17 | C18 | C19 | 121.8° | 119.0° |
| C18 | C17 | O2 | 112.0° | 110.9° |
| C18 | C17 | H8 | 108.8° | 109.4° |
| C18 | C17 | H9 | 108.8° | 108.6° |
| C17 | C18 | H18 | 119.1° | 120.9° |
| C18 | C19 | C20 | 121.5° | 118.9° |
| C18 | C19 | H10 | 119.3° | 120.1° |
| C19 | C18 | H18 | 119.1° | 120.1° |
| O2 | C17 | H8 | 108.8° | 109.3° |
| O2 | C17 | H9 | 108.8° | 109.2° |
| C8 | C9 | C4 | 121.1° | 120.1° |
| C9 | C8 | C7 | 119.7° | 120.1° |
| C9 | C8 | H6 | 120.2° | 120.0° |
| C8 | C9 | H7 | 119.4° | 120.0° |
| C9 | C4 | C3 | 120.2° | 120.3° |
| C9 | C4 | C5 | 119.3° | 120.0° |
| C4 | C9 | H7 | 119.4° | 120.0° |
| C19 | C20 | O3 | 111.9° | 110.9° |
| C20 | C19 | H10 | 119.2° | 121.0° |
| C19 | C20 | H11 | 108.9° | 109.2° |
| C19 | C20 | H12 | 108.9° | 109.2° |
| C8 | C7 | C6 | 120.1° | 119.8° |
| C7 | C8 | H6 | 120.1° | 119.9° |
| C8 | C7 | H20 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.5° | 119.7° |
| C4 | C3 | H4 | 109.1° | 109.4° |
| C4 | C3 | H5 | 109.0° | 109.4° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H19 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.0° | 120.0° |
| C7 | C6 | O3 | 119.4° | 120.4° |
| C6 | C7 | H20 | 120.0° | 120.1° |
| C5 | C6 | O3 | 120.6° | 119.6° |
| C6 | C5 | H19 | 120.1° | 120.0° |
| C6 | O3 | C20 | 116.8° | 116.3° |
| O3 | C20 | H11 | 108.9° | 109.2° |
| O3 | C20 | H12 | 108.8° | 109.1° |
| H2 | C2 | H3 | 109.4° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.3° |
| H11 | C20 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C23 | C22 | O4 | 0.0° | 1.6° |
| O5 | C23 | C22 | N3 | 180.0° | 179.9° |
| O5 | C23 | C22 | C10 | 179.8° | 178.4° |
| O5 | C23 | N3 | C11 | 179.7° | 177.4° |
| O5 | C23 | N3 | H14 | 0.3° | 2.5° |
| O4 | C22 | C23 | C10 | 179.9° | 180.0° |
| O4 | C22 | C23 | N3 | 180.0° | 178.3° |
| O4 | C22 | C10 | C1 | 0.1° | 1.4° |
| O4 | C22 | C10 | N2 | 179.9° | 178.2° |
| C22 | C23 | N3 | C11 | 0.3° | 2.6° |
| C23 | C22 | C10 | C1 | 179.9° | 178.7° |
| C23 | C22 | C10 | N2 | 0.2° | 1.8° |
| C23 | C22 | O4 | H21 | 164.3° | 0.0° |
| C22 | C23 | N3 | H14 | 179.7° | 177.4° |
| N3 | C23 | C22 | C10 | 0.1° | 1.7° |
| C23 | N3 | C11 | H14 | 180.0° | 180.0° |
| C23 | N3 | C11 | N2 | 0.5° | 0.2° |
| C23 | N3 | C11 | C12 | 179.9° | 179.3° |
| C22 | C10 | C1 | O1 | 46.7° | 11.7° |
| C22 | C10 | C1 | N2 | 179.8° | 179.6° |
| C22 | C10 | N2 | C11 | 0.5° | 4.4° |
| C22 | C10 | C1 | N1 | 132.6° | 168.3° |
| C10 | C22 | O4 | H21 | 15.8° | 180.0° |
| N3 | C11 | N2 | C10 | 0.7° | 3.5° |
| N3 | C11 | N2 | C12 | 179.4° | 179.4° |
| N3 | C11 | C12 | C13 | 24.5° | 6.7° |
| N3 | C11 | C12 | C21 | 155.4° | 173.7° |
| O1 | C1 | C10 | N1 | 179.2° | 180.0° |
| O1 | C1 | C10 | N2 | 133.2° | 168.7° |
| O1 | C1 | N1 | C2 | 179.4° | 15.2° |
| O1 | C1 | N1 | H1 | 0.6° | 164.5° |
| C1 | C10 | N2 | C11 | 179.6° | 176.0° |
| C10 | C1 | N1 | C2 | 1.4° | 164.8° |
| C10 | C1 | N1 | H1 | 178.6° | 15.5° |
| C10 | N2 | C11 | C12 | 180.0° | 177.0° |
| N2 | C10 | C1 | N1 | 47.6° | 11.3° |
| N2 | C11 | C12 | C13 | 156.1° | 173.8° |
| N2 | C11 | C12 | C21 | 23.9° | 5.7° |
| N2 | C11 | N3 | H14 | 179.5° | 179.9° |
| C11 | C12 | C13 | C21 | 180.0° | 179.5° |
| C11 | C12 | C13 | C14 | 179.9° | 179.4° |
| C11 | C12 | C21 | C16 | 179.7° | 179.7° |
| C11 | C12 | C21 | H13 | 0.3° | 0.2° |
| C11 | C12 | C13 | H15 | 0.0° | 0.6° |
| C12 | C11 | N3 | H14 | 0.1° | 0.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 145.3° | 130.5° |
| C1 | N1 | C2 | H2 | 25.3° | 10.5° |
| C1 | N1 | C2 | H3 | 94.7° | 109.5° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C21 | C16 | 0.3° | 0.2° |
| C13 | C12 | C21 | H13 | 179.7° | 179.7° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | C21 | 0.0° | 0.1° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H17 | 179.9° | 179.8° |
| C12 | C21 | C16 | H13 | 180.0° | 179.9° |
| C12 | C21 | C16 | C15 | 0.5° | 0.5° |
| C12 | C21 | C16 | O2 | 180.0° | 179.6° |
| C21 | C12 | C13 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C21 | 0.4° | 0.5° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C14 | C15 | C16 | O2 | 180.0° | 179.6° |
| C15 | C14 | C13 | H15 | 179.9° | 179.8° |
| N1 | C2 | C3 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | H3 | 120.0° | 120.1° |
| N1 | C2 | C3 | C4 | 54.9° | 106.1° |
| N1 | C2 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | C3 | H4 | 175.2° | 13.9° |
| N1 | C2 | C3 | H5 | 65.4° | 133.8° |
| C21 | C16 | C15 | O2 | 179.6° | 179.9° |
| C21 | C16 | O2 | C17 | 76.3° | 1.3° |
| C21 | C16 | C15 | H17 | 179.6° | 179.5° |
| C15 | C16 | O2 | C17 | 104.1° | 178.7° |
| C15 | C16 | C21 | H13 | 179.5° | 179.4° |
| C16 | C15 | C14 | H16 | 179.9° | 179.9° |
| C2 | C3 | C4 | C9 | 71.8° | 105.6° |
| C2 | C3 | C4 | H4 | 120.3° | 120.1° |
| C2 | C3 | C4 | H5 | 120.3° | 120.1° |
| C2 | C3 | C4 | C5 | 109.0° | 74.1° |
| C3 | C2 | N1 | H1 | 34.7° | 49.3° |
| C3 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 119.2° | 119.9° |
| C16 | O2 | C17 | C18 | 85.9° | 166.0° |
| C16 | O2 | C17 | H8 | 153.7° | 73.3° |
| C16 | O2 | C17 | H9 | 34.5° | 46.4° |
| O2 | C16 | C21 | H13 | 0.1° | 0.5° |
| O2 | C16 | C15 | H17 | 0.0° | 0.4° |
| C17 | C18 | C19 | H18 | 180.0° | 179.0° |
| C18 | C17 | O2 | H8 | 120.4° | 120.7° |
| C18 | C17 | O2 | H9 | 120.4° | 119.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | H8 | H9 | 118.8° | 118.8° |
| C17 | C18 | C19 | H10 | 179.8° | 179.9° |
| C19 | C18 | C17 | O2 | 61.2° | 171.4° |
| C18 | C19 | C20 | H10 | 180.0° | 179.9° |
| C18 | C19 | C20 | O3 | 169.0° | 177.4° |
| C19 | C18 | C17 | H8 | 59.2° | 50.7° |
| C19 | C18 | C17 | H9 | 178.4° | 68.6° |
| C18 | C19 | C20 | H11 | 70.6° | 62.2° |
| C18 | C19 | C20 | H12 | 48.7° | 57.1° |
| O2 | C17 | H8 | H9 | 118.8° | 119.5° |
| O2 | C17 | C18 | H18 | 118.8° | 7.6° |
| C8 | C9 | C4 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C9 | C4 | C3 | 179.5° | 179.3° |
| C8 | C9 | C4 | C5 | 1.2° | 0.4° |
| C9 | C8 | C7 | C6 | 1.2° | 0.5° |
| C9 | C8 | C7 | H20 | 178.8° | 179.5° |
| C4 | C9 | C8 | C7 | 1.3° | 0.8° |
| C9 | C4 | C3 | C5 | 179.3° | 179.8° |
| C9 | C4 | C5 | C6 | 0.9° | 0.2° |
| C9 | C4 | C3 | H4 | 168.0° | 134.3° |
| C9 | C4 | C3 | H5 | 48.5° | 14.5° |
| C4 | C9 | C8 | H6 | 178.7° | 179.2° |
| C9 | C4 | C5 | H19 | 179.1° | 179.9° |
| C19 | C20 | O3 | C6 | 41.7° | 165.1° |
| C19 | C20 | O3 | H11 | 120.4° | 120.4° |
| C19 | C20 | O3 | H12 | 120.4° | 120.4° |
| C19 | C20 | H11 | H12 | 118.9° | 119.4° |
| C20 | C19 | C18 | H18 | 179.8° | 179.0° |
| C8 | C7 | C6 | H20 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.9° | 0.1° |
| C8 | C7 | C6 | O3 | 180.0° | 179.8° |
| C7 | C8 | C9 | H7 | 178.7° | 179.2° |
| C3 | C4 | C5 | C6 | 179.8° | 179.9° |
| C4 | C3 | C2 | H2 | 65.1° | 133.9° |
| C4 | C3 | C2 | H3 | 174.9° | 14.0° |
| C4 | C3 | H4 | H5 | 119.2° | 119.9° |
| C3 | C4 | C9 | H7 | 0.5° | 0.7° |
| C3 | C4 | C5 | H19 | 0.2° | 0.1° |
| C4 | C5 | C6 | C7 | 0.8° | 0.4° |
| C4 | C5 | C6 | H19 | 180.0° | 180.0° |
| C4 | C5 | C6 | O3 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 11.3° | 45.9° |
| C5 | C4 | C3 | H5 | 130.8° | 165.8° |
| C5 | C4 | C9 | H7 | 178.8° | 179.5° |
| C7 | C6 | C5 | O3 | 179.1° | 179.7° |
| C7 | C6 | O3 | C20 | 101.0° | 160.0° |
| C6 | C7 | C8 | H6 | 178.9° | 179.5° |
| C7 | C6 | C5 | H19 | 179.2° | 179.6° |
| C5 | C6 | O3 | C20 | 79.9° | 19.7° |
| C5 | C6 | C7 | H20 | 179.1° | 179.9° |
| C6 | O3 | C20 | H11 | 162.1° | 44.8° |
| C6 | O3 | C20 | H12 | 78.7° | 74.5° |
| O3 | C6 | C5 | H19 | 0.2° | 0.1° |
| O3 | C6 | C7 | H20 | 0.0° | 0.2° |
| O3 | C20 | C19 | H10 | 11.0° | 2.6° |
| O3 | C20 | H11 | H12 | 118.8° | 119.2° |
| H1 | N1 | C2 | H2 | 154.7° | 169.3° |
| H1 | N1 | C2 | H3 | 85.3° | 70.8° |
| H2 | C2 | C3 | H4 | 55.2° | 106.0° |
| H2 | C2 | C3 | H5 | 174.6° | 13.8° |
| H3 | C2 | C3 | H4 | 64.8° | 134.0° |
| H3 | C2 | C3 | H5 | 54.6° | 106.1° |
| H6 | C8 | C9 | H7 | 1.3° | 0.8° |
| H6 | C8 | C7 | H20 | 1.1° | 0.6° |
| H8 | C17 | C18 | H18 | 120.8° | 128.3° |
| H9 | C17 | C18 | H18 | 1.6° | 112.5° |
| H10 | C19 | C20 | H11 | 109.4° | 117.7° |
| H10 | C19 | C20 | H12 | 131.3° | 122.9° |
| H10 | C19 | C18 | H18 | 0.2° | 1.1° |
| H15 | C13 | C14 | H16 | 0.1° | 0.1° |
| H16 | C14 | C15 | H17 | 0.1° | 0.2° |
