5BD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | N1 | sing | 1.39Å | 1.34Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.34Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | O1 | doub | 1.21Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.30Å | |
| C9 | C17 | sing | 1.51Å | 1.45Å | |
| C11 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.41Å | |
| C12 | C13 | sing | 1.48Å | 1.41Å | |
| C12 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C16 | sing | 1.48Å | 1.41Å | |
| C14 | O3 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | sing | 1.48Å | 1.41Å | |
| N1 | H81 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
| N2 | C10 | sing | 1.35Å | 1.31Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C10 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | C18 | sing | 1.51Å | 1.45Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | N3 | sing | 1.47Å | 1.50Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | N4 | sing | 1.47Å | 1.49Å | |
| N3 | C19 | sing | 1.47Å | 1.49Å | |
| N3 | C20 | sing | 1.47Å | 1.49Å | |
| N4 | C21 | sing | 1.47Å | 1.49Å | |
| N4 | C22 | sing | 1.47Å | 1.50Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 121.3° | 120.0° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.4° |
| C1 | C2 | H2 | 119.7° | 119.8° |
| C11 | C1 | H1 | 119.3° | 120.0° |
| C1 | C11 | C12 | 118.7° | 119.8° |
| C1 | C11 | C14 | 121.8° | 120.2° |
| C3 | C2 | H2 | 119.7° | 119.8° |
| C2 | C3 | N1 | 125.5° | 119.9° |
| C2 | C3 | C4 | 118.1° | 120.2° |
| N1 | C3 | C4 | 116.3° | 119.9° |
| C3 | N1 | C9 | 130.1° | 120.0° |
| C3 | N1 | H81 | 114.9° | 120.0° |
| C3 | C4 | C12 | 122.2° | 119.9° |
| C3 | C4 | H4 | 118.9° | 120.1° |
| C6 | C5 | C16 | 122.5° | 119.8° |
| C6 | C5 | H5 | 118.8° | 120.1° |
| C5 | C6 | C7 | 117.2° | 120.2° |
| C5 | C6 | N2 | 127.9° | 119.9° |
| C16 | C5 | H5 | 118.7° | 120.1° |
| C5 | C16 | C13 | 121.6° | 120.2° |
| C5 | C16 | C15 | 119.1° | 119.7° |
| C7 | C6 | N2 | 114.9° | 119.8° |
| C6 | C7 | C8 | 121.5° | 120.3° |
| C6 | C7 | H7 | 119.2° | 119.8° |
| C6 | N2 | C10 | 136.5° | 120.0° |
| C6 | N2 | HN2 | 111.7° | 120.0° |
| C8 | C7 | H7 | 119.3° | 119.9° |
| C7 | C8 | C15 | 121.1° | 120.0° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| C15 | C8 | H8 | 119.4° | 120.0° |
| C8 | C15 | C14 | 121.8° | 120.2° |
| C8 | C15 | C16 | 118.5° | 119.8° |
| O1 | C9 | N1 | 122.7° | 120.0° |
| O1 | C9 | C17 | 117.4° | 120.0° |
| N1 | C9 | C17 | 119.8° | 120.0° |
| C9 | N1 | H81 | 114.9° | 120.0° |
| C9 | C17 | H9 | 108.5° | 109.5° |
| C9 | C17 | N3 | 112.4° | 109.5° |
| C9 | C17 | H10 | 107.8° | 109.5° |
| C12 | C11 | C14 | 119.5° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.1° |
| C11 | C12 | C4 | 119.0° | 119.8° |
| C11 | C14 | O3 | 119.6° | 120.0° |
| C11 | C14 | C15 | 120.8° | 120.0° |
| C13 | C12 | C4 | 121.5° | 120.2° |
| C12 | C13 | O2 | 119.5° | 120.1° |
| C12 | C13 | C16 | 121.0° | 119.8° |
| C12 | C4 | H4 | 118.9° | 120.1° |
| O2 | C13 | C16 | 119.6° | 120.1° |
| C13 | C16 | C15 | 119.3° | 120.0° |
| O3 | C14 | C15 | 119.6° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C10 | N2 | HN2 | 111.8° | 120.1° |
| N2 | C10 | O4 | 114.5° | 120.0° |
| N2 | C10 | C18 | 128.4° | 120.0° |
| O4 | C10 | C18 | 117.2° | 120.0° |
| C10 | C18 | H11 | 108.9° | 109.5° |
| C10 | C18 | H12 | 108.4° | 109.5° |
| C10 | C18 | N4 | 111.3° | 109.5° |
| H9 | C17 | N3 | 108.5° | 109.4° |
| H9 | C17 | H10 | 111.8° | 109.5° |
| N3 | C17 | H10 | 107.8° | 109.5° |
| C17 | N3 | C19 | 112.5° | 111.0° |
| C17 | N3 | C20 | 114.1° | 111.0° |
| H11 | C18 | H12 | 110.9° | 109.4° |
| H11 | C18 | N4 | 108.9° | 109.5° |
| H12 | C18 | N4 | 108.5° | 109.5° |
| C18 | N4 | C21 | 112.8° | 111.0° |
| C18 | N4 | C22 | 113.1° | 111.0° |
| C19 | N3 | C20 | 111.9° | 111.0° |
| N3 | C19 | H16 | 109.5° | 109.4° |
| N3 | C19 | H17 | 109.5° | 109.5° |
| N3 | C19 | H18 | 109.4° | 109.5° |
| N3 | C20 | H13 | 109.5° | 109.4° |
| N3 | C20 | H14 | 109.5° | 109.4° |
| N3 | C20 | H15 | 109.4° | 109.5° |
| C21 | N4 | C22 | 111.2° | 111.0° |
| N4 | C21 | H19 | 109.5° | 109.5° |
| N4 | C21 | H20 | 109.5° | 109.4° |
| N4 | C21 | H21 | 109.5° | 109.5° |
| N4 | C22 | H22 | 109.5° | 109.5° |
| N4 | C22 | H23 | 109.5° | 109.5° |
| N4 | C22 | H24 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.5° | 109.6° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H24 | 109.5° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C11 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C11 | C12 | 0.5° | 0.0° |
| C2 | C1 | C11 | C14 | 179.6° | 179.9° |
| C11 | C1 | C2 | C3 | 0.7° | 0.0° |
| C11 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C11 | C12 | C14 | 180.0° | 179.9° |
| C1 | C11 | C12 | C13 | 179.4° | 180.0° |
| C1 | C11 | C12 | C4 | 0.2° | 0.0° |
| C1 | C11 | C14 | O3 | 4.2° | 0.1° |
| C1 | C11 | C14 | C15 | 175.4° | 180.0° |
| H1 | C1 | C2 | C3 | 179.3° | 179.7° |
| H1 | C1 | C2 | H2 | 0.7° | 0.4° |
| H1 | C1 | C11 | C12 | 179.5° | 179.6° |
| H1 | C1 | C11 | C14 | 0.4° | 0.3° |
| C2 | C3 | N1 | C4 | 178.1° | 179.9° |
| C2 | C3 | N1 | C9 | 17.3° | 144.8° |
| C2 | C3 | C4 | C12 | 0.4° | 0.1° |
| C2 | C3 | N1 | H81 | 162.7° | 35.2° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| H2 | C2 | C3 | N1 | 1.3° | 0.1° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| C3 | N1 | C9 | O1 | 21.7° | 4.6° |
| C3 | N1 | C9 | H81 | 180.0° | 180.0° |
| C3 | N1 | C9 | C17 | 160.9° | 175.4° |
| N1 | C3 | C4 | C12 | 178.6° | 180.0° |
| N1 | C3 | C4 | H4 | 1.4° | 0.0° |
| C4 | C3 | N1 | C9 | 164.6° | 35.1° |
| C3 | C4 | C12 | C11 | 0.2° | 0.0° |
| C3 | C4 | C12 | C13 | 179.5° | 179.9° |
| C3 | C4 | C12 | H4 | 180.0° | 180.0° |
| C4 | C3 | N1 | H81 | 15.4° | 144.9° |
| C6 | C5 | C16 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | N2 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 1.8° | 0.1° |
| C5 | C6 | C7 | H7 | 178.2° | 180.0° |
| C6 | C5 | C16 | C13 | 179.1° | 180.0° |
| C6 | C5 | C16 | C15 | 0.6° | 0.1° |
| C5 | C6 | N2 | C10 | 12.7° | 35.1° |
| C5 | C6 | N2 | HN2 | 167.3° | 144.8° |
| C16 | C5 | C6 | C7 | 2.0° | 0.0° |
| C16 | C5 | C6 | N2 | 177.6° | 180.0° |
| C5 | C16 | C15 | C8 | 1.1° | 0.1° |
| C5 | C16 | C13 | C12 | 174.6° | 180.0° |
| C5 | C16 | C13 | O2 | 5.4° | 0.1° |
| C5 | C16 | C13 | C15 | 179.8° | 179.8° |
| C5 | C16 | C15 | C14 | 178.6° | 180.0° |
| H5 | C5 | C6 | C7 | 177.9° | 180.0° |
| H5 | C5 | C6 | N2 | 2.5° | 0.0° |
| H5 | C5 | C16 | C13 | 0.9° | 0.1° |
| H5 | C5 | C16 | C15 | 179.3° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C15 | 0.1° | 0.2° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C6 | N2 | C10 | 166.9° | 144.9° |
| C7 | C6 | N2 | HN2 | 13.1° | 35.2° |
| N2 | C6 | C7 | C8 | 177.9° | 179.8° |
| N2 | C6 | C7 | H7 | 2.1° | 0.0° |
| C6 | N2 | C10 | HN2 | 180.0° | 179.9° |
| C6 | N2 | C10 | O4 | 173.7° | 4.5° |
| C6 | N2 | C10 | C18 | 5.5° | 175.4° |
| C7 | C8 | C15 | H8 | 180.0° | 179.7° |
| C7 | C8 | C15 | C14 | 178.3° | 179.8° |
| C7 | C8 | C15 | C16 | 1.3° | 0.1° |
| H7 | C7 | C8 | C15 | 179.9° | 179.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.2° |
| C8 | C15 | C14 | C11 | 176.0° | 180.0° |
| C8 | C15 | C16 | C13 | 179.2° | 179.9° |
| C8 | C15 | C14 | O3 | 3.6° | 0.1° |
| C8 | C15 | C14 | C16 | 179.6° | 179.9° |
| H8 | C8 | C15 | C14 | 1.7° | 0.1° |
| H8 | C8 | C15 | C16 | 178.7° | 179.8° |
| O1 | C9 | N1 | C17 | 177.4° | 180.0° |
| O1 | C9 | N1 | H81 | 158.3° | 175.4° |
| O1 | C9 | C17 | H9 | 177.0° | 120.0° |
| O1 | C9 | C17 | N3 | 57.0° | 0.0° |
| O1 | C9 | C17 | H10 | 61.7° | 120.0° |
| N1 | C9 | C17 | H9 | 0.6° | 60.0° |
| N1 | C9 | C17 | N3 | 120.5° | 180.0° |
| N1 | C9 | C17 | H10 | 120.7° | 60.0° |
| C17 | C9 | N1 | H81 | 19.1° | 4.6° |
| C9 | C17 | H9 | N3 | 122.4° | 120.0° |
| C9 | C17 | H9 | H10 | 118.8° | 120.0° |
| C9 | C17 | N3 | H10 | 118.7° | 120.0° |
| C9 | C17 | N3 | C19 | 163.8° | 170.0° |
| C9 | C17 | N3 | C20 | 67.3° | 66.0° |
| C11 | C12 | C13 | C4 | 179.6° | 179.9° |
| C11 | C12 | C13 | O2 | 175.7° | 180.0° |
| C11 | C12 | C13 | C16 | 4.4° | 0.0° |
| C12 | C11 | C14 | O3 | 175.9° | 180.0° |
| C12 | C11 | C14 | C15 | 4.5° | 0.1° |
| C11 | C12 | C4 | H4 | 179.9° | 180.0° |
| C14 | C11 | C12 | C13 | 0.5° | 0.1° |
| C14 | C11 | C12 | C4 | 179.8° | 179.9° |
| C11 | C14 | O3 | C15 | 179.6° | 180.0° |
| C11 | C14 | C15 | C16 | 3.6° | 0.1° |
| C12 | C13 | O2 | C16 | 179.9° | 180.0° |
| C13 | C12 | C4 | H4 | 0.5° | 0.0° |
| C12 | C13 | C16 | C15 | 5.2° | 0.1° |
| C4 | C12 | C13 | O2 | 4.7° | 0.0° |
| C4 | C12 | C13 | C16 | 175.3° | 180.0° |
| O2 | C13 | C16 | C15 | 174.8° | 179.9° |
| C13 | C16 | C15 | C14 | 1.2° | 0.2° |
| O3 | C14 | C15 | C16 | 176.7° | 179.9° |
| N2 | C10 | O4 | C18 | 179.3° | 180.0° |
| N2 | C10 | C18 | H11 | 48.6° | 60.0° |
| N2 | C10 | C18 | H12 | 169.4° | 60.0° |
| N2 | C10 | C18 | N4 | 71.4° | 180.0° |
| HN2 | N2 | C10 | O4 | 6.3° | 175.4° |
| HN2 | N2 | C10 | C18 | 174.5° | 4.6° |
| O4 | C10 | C18 | H11 | 130.6° | 120.0° |
| O4 | C10 | C18 | H12 | 9.8° | 120.1° |
| O4 | C10 | C18 | N4 | 109.4° | 0.0° |
| C10 | C18 | H11 | H12 | 119.2° | 120.0° |
| C10 | C18 | H11 | N4 | 121.5° | 120.0° |
| C10 | C18 | H12 | N4 | 121.0° | 120.1° |
| C10 | C18 | N4 | C21 | 160.5° | 66.0° |
| C10 | C18 | N4 | C22 | 72.2° | 170.0° |
| H9 | C17 | N3 | H10 | 121.3° | 120.0° |
| H9 | C17 | N3 | C19 | 76.2° | 70.0° |
| H9 | C17 | N3 | C20 | 52.7° | 54.0° |
| C17 | N3 | C19 | C20 | 130.0° | 124.0° |
| C17 | N3 | C19 | H16 | 6.7° | 60.0° |
| C17 | N3 | C19 | H17 | 126.8° | 180.0° |
| C17 | N3 | C19 | H18 | 113.3° | 59.9° |
| C17 | N3 | C20 | H13 | 165.8° | 60.0° |
| C17 | N3 | C20 | H14 | 74.2° | 179.9° |
| C17 | N3 | C20 | H15 | 45.8° | 60.0° |
| H10 | C17 | N3 | C19 | 45.1° | 50.0° |
| H10 | C17 | N3 | C20 | 173.9° | 173.9° |
| H11 | C18 | H12 | N4 | 119.5° | 120.0° |
| H11 | C18 | N4 | C21 | 40.5° | 54.0° |
| H11 | C18 | N4 | C22 | 167.8° | 70.0° |
| H12 | C18 | N4 | C21 | 80.2° | 173.9° |
| H12 | C18 | N4 | C22 | 47.0° | 50.0° |
| C18 | N4 | C21 | C22 | 128.2° | 123.9° |
| C18 | N4 | C21 | H19 | 153.0° | 60.0° |
| C18 | N4 | C21 | H20 | 33.0° | 180.0° |
| C18 | N4 | C21 | H21 | 87.0° | 60.0° |
| C18 | N4 | C22 | H22 | 87.0° | 60.0° |
| C18 | N4 | C22 | H23 | 152.9° | 180.0° |
| C18 | N4 | C22 | H24 | 32.9° | 60.0° |
| N3 | C19 | H16 | H17 | 120.0° | 120.0° |
| N3 | C19 | H16 | H18 | 120.0° | 120.0° |
| N3 | C19 | H17 | H18 | 119.9° | 120.0° |
| C19 | N3 | C20 | H13 | 36.6° | 176.0° |
| C19 | N3 | C20 | H14 | 156.7° | 56.1° |
| C19 | N3 | C20 | H15 | 83.4° | 64.0° |
| C20 | N3 | C19 | H16 | 136.7° | 64.0° |
| C20 | N3 | C19 | H17 | 103.2° | 56.0° |
| C20 | N3 | C19 | H18 | 16.7° | 176.1° |
| N3 | C20 | H13 | H14 | 120.0° | 119.9° |
| N3 | C20 | H13 | H15 | 120.0° | 120.0° |
| N3 | C20 | H14 | H15 | 119.9° | 120.1° |
| N4 | C21 | H19 | H20 | 120.0° | 120.0° |
| N4 | C21 | H19 | H21 | 120.0° | 120.0° |
| N4 | C21 | H20 | H21 | 120.0° | 120.0° |
| C21 | N4 | C22 | H22 | 144.9° | 176.1° |
| C21 | N4 | C22 | H23 | 24.8° | 56.0° |
| C21 | N4 | C22 | H24 | 95.2° | 63.9° |
| C22 | N4 | C21 | H19 | 78.7° | 63.9° |
| C22 | N4 | C21 | H20 | 161.2° | 56.1° |
| C22 | N4 | C21 | H21 | 41.2° | 176.0° |
| N4 | C22 | H22 | H23 | 120.0° | 120.0° |
| N4 | C22 | H22 | H24 | 120.0° | 120.0° |
| N4 | C22 | H23 | H24 | 120.0° | 120.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
| H22 | C22 | H23 | H24 | 120.0° | 120.0° |
