6JB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O22 | sing | 1.36Å | 1.42Å | |
| C19 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.46Å | |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | N9 | sing | 1.47Å | 1.48Å | |
| O10 | N9 | sing | 1.42Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C2 | sing | 1.53Å | 1.57Å | |
| N9 | C4 | sing | 1.35Å | 1.37Å | |
| O8 | P5 | doub | 1.48Å | 1.49Å | |
| C4 | O12 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | P5 | sing | 1.82Å | 1.83Å | |
| P5 | O6 | sing | 1.61Å | 1.51Å | |
| P5 | O7 | sing | 1.61Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | 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 | |
| O7 | H6 | sing | 0.97Å | 0.95Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| O6 | H18 | sing | 0.97Å | 0.95Å | |
| O10 | H19 | sing | 0.97Å | 0.95Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C18 | 119.9° | 120.0° |
| C20 | C21 | C19 | 120.0° | 119.9° |
| C21 | C20 | H16 | 120.0° | 120.0° |
| C20 | C21 | H17 | 120.0° | 120.0° |
| C20 | C18 | C16 | 120.0° | 120.1° |
| C20 | C18 | H15 | 120.0° | 119.9° |
| C18 | C20 | H16 | 120.1° | 120.0° |
| C21 | C19 | O22 | 119.3° | 120.0° |
| C21 | C19 | C17 | 119.9° | 119.9° |
| C19 | C21 | H17 | 120.0° | 120.0° |
| C18 | C16 | C17 | 120.0° | 120.1° |
| C18 | C16 | C15 | 120.3° | 120.0° |
| C16 | C18 | H15 | 120.0° | 119.9° |
| O22 | C19 | C17 | 120.8° | 120.1° |
| C19 | O22 | C23 | 121.7° | 117.0° |
| C19 | C17 | C16 | 120.2° | 119.9° |
| C19 | C17 | H14 | 119.9° | 120.0° |
| O22 | C23 | H22 | 109.5° | 109.5° |
| O22 | C23 | H23 | 109.5° | 109.5° |
| O22 | C23 | H24 | 109.5° | 109.4° |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C16 | C17 | H14 | 119.9° | 120.1° |
| C16 | C15 | C14 | 110.8° | 109.4° |
| C16 | C15 | H12 | 109.1° | 109.5° |
| C16 | C15 | H13 | 109.1° | 109.5° |
| C15 | C14 | C13 | 109.7° | 109.5° |
| C15 | C14 | H10 | 109.4° | 109.4° |
| C15 | C14 | H11 | 109.4° | 109.4° |
| C14 | C15 | H12 | 109.2° | 109.5° |
| C14 | C15 | H13 | 109.1° | 109.5° |
| C11 | N9 | O10 | 118.8° | 120.0° |
| C11 | N9 | C4 | 122.2° | 120.0° |
| N9 | C11 | H7 | 109.5° | 109.5° |
| N9 | C11 | H8 | 109.5° | 109.4° |
| N9 | C11 | H9 | 109.5° | 109.5° |
| O10 | N9 | C4 | 119.0° | 120.0° |
| N9 | O10 | H19 | 109.5° | 114.0° |
| C14 | C13 | C2 | 113.1° | 109.5° |
| C13 | C14 | H10 | 109.4° | 109.5° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| C14 | C13 | H20 | 108.6° | 109.5° |
| C14 | C13 | H21 | 108.6° | 109.5° |
| C13 | C2 | C3 | 111.2° | 109.5° |
| C13 | C2 | C1 | 111.4° | 109.5° |
| C13 | C2 | H3 | 107.5° | 109.4° |
| C2 | C13 | H20 | 108.6° | 109.4° |
| C2 | C13 | H21 | 108.5° | 109.4° |
| N9 | C4 | O12 | 120.4° | 120.0° |
| N9 | C4 | C3 | 121.5° | 120.0° |
| O8 | P5 | C1 | 110.1° | 109.5° |
| O8 | P5 | O6 | 109.3° | 109.5° |
| O8 | P5 | O7 | 109.2° | 109.5° |
| O12 | C4 | C3 | 117.9° | 120.0° |
| C4 | C3 | C2 | 108.5° | 109.5° |
| C4 | C3 | H4 | 109.7° | 109.5° |
| C4 | C3 | H5 | 109.7° | 109.5° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C3 | C2 | H3 | 107.8° | 109.5° |
| C2 | C3 | H4 | 109.7° | 109.4° |
| C2 | C3 | H5 | 109.7° | 109.4° |
| C2 | C1 | P5 | 109.7° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 107.8° | 109.5° |
| C1 | P5 | O6 | 108.9° | 109.5° |
| C1 | P5 | O7 | 109.5° | 109.5° |
| P5 | C1 | H1 | 109.4° | 109.5° |
| P5 | C1 | H2 | 109.4° | 109.5° |
| O6 | P5 | O7 | 109.8° | 109.4° |
| P5 | O6 | H18 | 109.5° | 114.0° |
| P5 | O7 | H6 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.4° | 109.5° |
| H22 | C23 | H24 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C18 | H16 | 180.0° | 179.8° |
| C20 | C21 | C19 | H17 | 180.0° | 179.9° |
| C21 | C20 | C18 | C16 | 0.8° | 0.2° |
| C20 | C21 | C19 | O22 | 179.5° | 180.0° |
| C20 | C21 | C19 | C17 | 0.9° | 0.0° |
| C21 | C20 | C18 | H15 | 179.2° | 179.8° |
| C18 | C20 | C21 | C19 | 0.7° | 0.2° |
| C20 | C18 | C16 | H15 | 180.0° | 180.0° |
| C20 | C18 | C16 | C17 | 1.0° | 0.1° |
| C20 | C18 | C16 | C15 | 179.8° | 180.0° |
| C18 | C20 | C21 | H17 | 179.3° | 179.7° |
| C21 | C19 | O22 | C17 | 178.6° | 180.0° |
| C21 | C19 | O22 | C23 | 169.2° | 0.0° |
| C21 | C19 | C17 | C16 | 1.1° | 0.3° |
| C21 | C19 | C17 | H14 | 178.8° | 180.0° |
| C19 | C21 | C20 | H16 | 179.2° | 180.0° |
| C18 | C16 | C17 | C19 | 1.2° | 0.3° |
| C18 | C16 | C17 | C15 | 179.2° | 180.0° |
| C18 | C16 | C15 | C14 | 108.3° | 90.0° |
| C18 | C16 | C15 | H12 | 12.0° | 30.0° |
| C18 | C16 | C15 | H13 | 131.5° | 150.0° |
| C18 | C16 | C17 | H14 | 178.8° | 180.0° |
| C16 | C18 | C20 | H16 | 179.2° | 180.0° |
| O22 | C19 | C17 | C16 | 179.7° | 179.7° |
| O22 | C19 | C17 | H14 | 0.3° | 0.0° |
| O22 | C19 | C21 | H17 | 0.6° | 0.0° |
| C19 | O22 | C23 | H22 | 180.0° | 60.1° |
| C19 | O22 | C23 | H23 | 60.0° | 60.0° |
| C19 | O22 | C23 | H24 | 60.0° | 180.0° |
| C17 | C19 | O22 | C23 | 12.2° | 180.0° |
| C19 | C17 | C16 | H14 | 180.0° | 179.7° |
| C19 | C17 | C16 | C15 | 179.6° | 179.7° |
| C17 | C19 | C21 | H17 | 179.1° | 180.0° |
| O22 | C23 | H22 | H23 | 120.0° | 120.1° |
| O22 | C23 | H22 | H24 | 120.0° | 120.0° |
| O22 | C23 | H23 | H24 | 120.0° | 120.0° |
| C17 | C16 | C15 | C14 | 72.5° | 90.0° |
| C17 | C16 | C15 | H12 | 167.2° | 150.0° |
| C17 | C16 | C15 | H13 | 47.7° | 30.0° |
| C17 | C16 | C18 | H15 | 179.0° | 180.0° |
| C16 | C15 | C14 | H12 | 120.2° | 120.0° |
| C16 | C15 | C14 | H13 | 120.2° | 120.0° |
| C16 | C15 | C14 | C13 | 78.3° | 180.0° |
| C16 | C15 | C14 | H10 | 161.7° | 60.0° |
| C16 | C15 | C14 | H11 | 41.7° | 60.0° |
| C16 | C15 | H12 | H13 | 119.4° | 120.0° |
| C15 | C16 | C17 | H14 | 0.4° | 0.0° |
| C15 | C16 | C18 | H15 | 0.2° | 0.0° |
| C15 | C14 | C13 | H10 | 120.1° | 120.0° |
| C15 | C14 | C13 | H11 | 120.0° | 120.0° |
| C15 | C14 | C13 | C2 | 178.8° | 180.0° |
| C15 | C14 | H10 | H11 | 119.9° | 119.9° |
| C14 | C15 | H12 | H13 | 119.4° | 120.0° |
| C15 | C14 | C13 | H20 | 58.3° | 60.0° |
| C15 | C14 | C13 | H21 | 60.7° | 60.0° |
| C11 | N9 | O10 | C4 | 179.9° | 180.0° |
| C11 | N9 | C4 | O12 | 179.6° | 0.0° |
| C11 | N9 | C4 | C3 | 4.9° | 180.0° |
| N9 | C11 | H7 | H8 | 120.0° | 120.0° |
| N9 | C11 | H7 | H9 | 120.0° | 120.0° |
| N9 | C11 | H8 | H9 | 120.0° | 119.9° |
| C11 | N9 | O10 | H19 | 179.9° | 180.0° |
| O10 | N9 | C4 | O12 | 0.5° | 180.0° |
| O10 | N9 | C4 | C3 | 175.2° | 0.0° |
| O10 | N9 | C11 | H7 | 180.0° | 180.0° |
| O10 | N9 | C11 | H8 | 60.0° | 60.0° |
| O10 | N9 | C11 | H9 | 60.0° | 59.9° |
| C14 | C13 | C2 | H20 | 120.5° | 120.1° |
| C14 | C13 | C2 | H21 | 120.5° | 120.0° |
| C14 | C13 | C2 | C3 | 65.2° | 175.0° |
| C14 | C13 | C2 | C1 | 59.2° | 65.0° |
| C14 | C13 | C2 | H3 | 177.1° | 55.0° |
| C13 | C14 | H10 | H11 | 119.9° | 120.1° |
| C13 | C14 | C15 | H12 | 41.9° | 60.0° |
| C13 | C14 | C15 | H13 | 161.5° | 60.0° |
| C14 | C13 | H20 | H21 | 118.4° | 120.1° |
| C13 | C2 | C3 | C4 | 86.6° | 66.9° |
| C13 | C2 | C3 | C1 | 124.6° | 120.0° |
| C13 | C2 | C3 | H3 | 117.5° | 119.9° |
| C13 | C2 | C1 | H3 | 117.7° | 120.0° |
| C13 | C2 | C1 | P5 | 100.2° | 163.9° |
| C13 | C2 | C1 | H1 | 19.9° | 44.0° |
| C13 | C2 | C1 | H2 | 139.8° | 76.1° |
| C13 | C2 | C3 | H4 | 33.2° | 173.1° |
| C13 | C2 | C3 | H5 | 153.5° | 53.1° |
| C2 | C13 | C14 | H10 | 61.1° | 60.1° |
| C2 | C13 | C14 | H11 | 58.8° | 60.0° |
| C2 | C13 | H20 | H21 | 118.4° | 119.9° |
| N9 | C4 | O12 | C3 | 174.9° | 180.0° |
| N9 | C4 | C3 | C2 | 98.8° | 176.0° |
| N9 | C4 | C3 | H4 | 21.1° | 56.0° |
| N9 | C4 | C3 | H5 | 141.4° | 64.1° |
| C4 | N9 | C11 | H7 | 0.1° | 0.0° |
| C4 | N9 | C11 | H8 | 120.1° | 120.0° |
| C4 | N9 | C11 | H9 | 119.9° | 120.0° |
| C4 | N9 | O10 | H19 | 0.2° | 0.0° |
| O8 | P5 | C1 | C2 | 40.8° | 59.1° |
| O8 | P5 | C1 | O6 | 119.9° | 120.0° |
| O8 | P5 | C1 | O7 | 120.1° | 120.0° |
| O8 | P5 | O6 | O7 | 119.8° | 120.0° |
| O8 | P5 | C1 | H1 | 79.3° | 179.0° |
| O8 | P5 | C1 | H2 | 160.8° | 60.9° |
| O8 | P5 | O7 | H6 | 0.0° | 60.0° |
| O8 | P5 | O6 | H18 | 0.0° | 180.0° |
| O12 | C4 | C3 | C2 | 76.1° | 4.0° |
| O12 | C4 | C3 | H4 | 164.1° | 124.0° |
| O12 | C4 | C3 | H5 | 43.8° | 115.9° |
| C4 | C3 | C2 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | H5 | 119.9° | 120.0° |
| C4 | C3 | C2 | C1 | 148.8° | 173.1° |
| C4 | C3 | C2 | H3 | 30.9° | 53.1° |
| C4 | C3 | H4 | H5 | 120.5° | 120.1° |
| C3 | C2 | C1 | H3 | 117.8° | 120.0° |
| C3 | C2 | C1 | P5 | 135.4° | 76.0° |
| C3 | C2 | C1 | H1 | 104.6° | 164.0° |
| C3 | C2 | C1 | H2 | 15.3° | 44.0° |
| C2 | C3 | H4 | H5 | 120.4° | 119.9° |
| C3 | C2 | C13 | H20 | 55.3° | 54.9° |
| C3 | C2 | C13 | H21 | 174.3° | 65.0° |
| C2 | C1 | P5 | H1 | 120.0° | 119.9° |
| C2 | C1 | P5 | H2 | 120.0° | 120.0° |
| C2 | C1 | P5 | O6 | 160.7° | 60.9° |
| C2 | C1 | P5 | O7 | 79.3° | 179.1° |
| C2 | C1 | H1 | H2 | 119.9° | 120.0° |
| C1 | C2 | C3 | H4 | 91.4° | 53.1° |
| C1 | C2 | C3 | H5 | 28.9° | 66.9° |
| C1 | C2 | C13 | H20 | 179.7° | 175.0° |
| C1 | C2 | C13 | H21 | 61.3° | 55.0° |
| C1 | P5 | O6 | O7 | 119.9° | 120.0° |
| P5 | C1 | H1 | H2 | 119.9° | 120.0° |
| P5 | C1 | C2 | H3 | 17.6° | 44.0° |
| C1 | P5 | O7 | H6 | 120.6° | 180.0° |
| C1 | P5 | O6 | H18 | 120.4° | 60.0° |
| O6 | P5 | C1 | H1 | 40.6° | 59.0° |
| O6 | P5 | C1 | H2 | 79.3° | 179.1° |
| O6 | P5 | O7 | H6 | 119.9° | 60.0° |
| O7 | P5 | C1 | H1 | 160.7° | 61.0° |
| O7 | P5 | C1 | H2 | 40.7° | 59.1° |
| O7 | P5 | O6 | H18 | 119.8° | 60.1° |
| H1 | C1 | C2 | H3 | 137.6° | 76.0° |
| H2 | C1 | C2 | H3 | 102.5° | 164.0° |
| H3 | C2 | C3 | H4 | 150.7° | 66.9° |
| H3 | C2 | C3 | H5 | 88.9° | 173.1° |
| H3 | C2 | C13 | H20 | 62.4° | 65.0° |
| H3 | C2 | C13 | H21 | 56.6° | 175.0° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H10 | C14 | C15 | H12 | 78.1° | 60.0° |
| H10 | C14 | C15 | H13 | 41.4° | 180.0° |
| H10 | C14 | C13 | H20 | 178.3° | 59.9° |
| H10 | C14 | C13 | H21 | 59.4° | 180.0° |
| H11 | C14 | C15 | H12 | 162.0° | 180.0° |
| H11 | C14 | C15 | H13 | 78.5° | 60.0° |
| H11 | C14 | C13 | H20 | 61.8° | 180.0° |
| H11 | C14 | C13 | H21 | 179.3° | 59.9° |
| H15 | C18 | C20 | H16 | 0.8° | 0.0° |
| H16 | C20 | C21 | H17 | 0.7° | 0.0° |
| H22 | C23 | H23 | H24 | 120.0° | 119.9° |
