R77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| O10 | N9 | sing | 1.42Å | 1.41Å | |
| C11 | N9 | sing | 1.46Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N9 | C8 | sing | 1.35Å | 1.33Å | |
| O5 | P4 | doub | 1.48Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C8 | O12 | doub | 1.21Å | 1.21Å | |
| C8 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C13 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| P4 | O7 | sing | 1.61Å | 1.50Å | |
| P4 | C1 | sing | 1.82Å | 1.81Å | |
| P4 | O6 | sing | 1.61Å | 1.53Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| O7 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O10 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C19 | 120.4° | 119.9° |
| C21 | C22 | C20 | 119.3° | 120.0° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C22 | H22 | 120.4° | 119.9° |
| C21 | C19 | C17 | 120.4° | 120.0° |
| C21 | C19 | H20 | 119.8° | 120.0° |
| C19 | C21 | H21 | 119.8° | 120.0° |
| C22 | C20 | C18 | 120.0° | 120.0° |
| C20 | C22 | H22 | 120.4° | 120.0° |
| C22 | C20 | H23 | 120.1° | 120.0° |
| C19 | C17 | C18 | 118.8° | 120.0° |
| C19 | C17 | C16 | 122.0° | 120.0° |
| C17 | C19 | H20 | 119.8° | 120.0° |
| C20 | C18 | C17 | 121.2° | 120.0° |
| C18 | C20 | H23 | 120.0° | 120.0° |
| C20 | C18 | H24 | 119.4° | 120.0° |
| C18 | C17 | C16 | 119.1° | 120.0° |
| C17 | C18 | H24 | 119.4° | 120.0° |
| C17 | C16 | C15 | 115.5° | 109.5° |
| C17 | C16 | H18 | 108.0° | 109.5° |
| C17 | C16 | H19 | 107.9° | 109.5° |
| C16 | C15 | C14 | 113.0° | 109.5° |
| C16 | C15 | H16 | 108.6° | 109.5° |
| C16 | C15 | H17 | 108.6° | 109.4° |
| C15 | C16 | H18 | 107.9° | 109.5° |
| C15 | C16 | H19 | 107.9° | 109.5° |
| O10 | N9 | C11 | 117.4° | 120.0° |
| O10 | N9 | C8 | 117.0° | 120.0° |
| N9 | O10 | H8 | 109.5° | 114.0° |
| C11 | N9 | C8 | 125.7° | 120.0° |
| N9 | C11 | H9 | 109.5° | 109.5° |
| N9 | C11 | H10 | 109.5° | 109.5° |
| N9 | C11 | H11 | 109.5° | 109.4° |
| C15 | C14 | C13 | 111.7° | 109.5° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C15 | C14 | H15 | 108.9° | 109.5° |
| C14 | C15 | H16 | 108.6° | 109.5° |
| C14 | C15 | H17 | 108.6° | 109.5° |
| N9 | C8 | O12 | 121.6° | 120.0° |
| N9 | C8 | C3 | 119.2° | 120.0° |
| O5 | P4 | O7 | 111.5° | 109.4° |
| O5 | P4 | C1 | 107.6° | 109.5° |
| O5 | P4 | O6 | 113.9° | 109.5° |
| C14 | C13 | C2 | 112.5° | 109.5° |
| C14 | C13 | H12 | 108.7° | 109.5° |
| C14 | C13 | H13 | 108.7° | 109.5° |
| C13 | C14 | H14 | 108.9° | 109.5° |
| C13 | C14 | H15 | 108.9° | 109.5° |
| O12 | C8 | C3 | 119.2° | 120.0° |
| C8 | C3 | C2 | 112.9° | 109.5° |
| C8 | C3 | H6 | 108.6° | 109.5° |
| C8 | C3 | H7 | 108.6° | 109.5° |
| C3 | C2 | C13 | 108.0° | 109.5° |
| C3 | C2 | C1 | 108.6° | 109.5° |
| C3 | C2 | H5 | 110.1° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.5° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C13 | C2 | C1 | 110.0° | 109.4° |
| C13 | C2 | H5 | 110.1° | 109.5° |
| C2 | C13 | H12 | 108.7° | 109.5° |
| C2 | C13 | H13 | 108.7° | 109.4° |
| C2 | C1 | P4 | 114.7° | 109.4° |
| C2 | C1 | H3 | 108.1° | 109.5° |
| C2 | C1 | H4 | 108.1° | 109.5° |
| C1 | C2 | H5 | 110.0° | 109.5° |
| O7 | P4 | C1 | 105.9° | 109.5° |
| O7 | P4 | O6 | 112.8° | 109.5° |
| P4 | O7 | H2 | 109.5° | 114.1° |
| C1 | P4 | O6 | 104.4° | 109.5° |
| P4 | C1 | H3 | 108.1° | 109.4° |
| P4 | C1 | H4 | 108.2° | 109.5° |
| P4 | O6 | H1 | 109.5° | 114.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C19 | H21 | 180.0° | 180.0° |
| C21 | C22 | C20 | H22 | 180.0° | 179.9° |
| C22 | C21 | C19 | C17 | 1.3° | 0.1° |
| C21 | C22 | C20 | C18 | 0.6° | 0.0° |
| C22 | C21 | C19 | H20 | 178.7° | 180.0° |
| C21 | C22 | C20 | H23 | 179.5° | 180.0° |
| C19 | C21 | C22 | C20 | 0.1° | 0.0° |
| C21 | C19 | C17 | H20 | 180.0° | 179.9° |
| C21 | C19 | C17 | C18 | 1.8° | 0.1° |
| C21 | C19 | C17 | C16 | 179.3° | 179.7° |
| C19 | C21 | C22 | H22 | 179.9° | 179.9° |
| C22 | C20 | C18 | H23 | 180.0° | 180.0° |
| C22 | C20 | C18 | C17 | 0.0° | 0.0° |
| C20 | C22 | C21 | H21 | 179.9° | 179.9° |
| C22 | C20 | C18 | H24 | 179.9° | 179.7° |
| C19 | C17 | C18 | C20 | 1.1° | 0.0° |
| C19 | C17 | C18 | C16 | 177.6° | 179.7° |
| C19 | C17 | C16 | C15 | 70.6° | 89.7° |
| C19 | C17 | C16 | H18 | 50.2° | 150.3° |
| C19 | C17 | C16 | H19 | 168.5° | 30.4° |
| C17 | C19 | C21 | H21 | 178.8° | 179.9° |
| C19 | C17 | C18 | H24 | 178.9° | 179.7° |
| C20 | C18 | C17 | H24 | 180.0° | 179.7° |
| C20 | C18 | C17 | C16 | 178.7° | 179.7° |
| C18 | C20 | C22 | H22 | 179.4° | 179.9° |
| C18 | C17 | C16 | C15 | 111.9° | 90.0° |
| C18 | C17 | C16 | H18 | 127.3° | 30.0° |
| C18 | C17 | C16 | H19 | 9.0° | 150.0° |
| C18 | C17 | C19 | H20 | 178.2° | 180.0° |
| C17 | C18 | C20 | H23 | 180.0° | 180.0° |
| C17 | C16 | C15 | H18 | 120.9° | 120.0° |
| C17 | C16 | C15 | H19 | 120.9° | 120.1° |
| C17 | C16 | C15 | C14 | 81.7° | 180.0° |
| C17 | C16 | C15 | H16 | 38.8° | 60.0° |
| C17 | C16 | C15 | H17 | 157.8° | 60.0° |
| C17 | C16 | H18 | H19 | 117.3° | 120.0° |
| C16 | C17 | C19 | H20 | 0.7° | 0.4° |
| C16 | C17 | C18 | H24 | 1.3° | 0.0° |
| C16 | C15 | C14 | H16 | 120.5° | 120.0° |
| C16 | C15 | C14 | H17 | 120.5° | 120.0° |
| C16 | C15 | C14 | C13 | 174.7° | 180.0° |
| C16 | C15 | C14 | H14 | 65.0° | 60.0° |
| C16 | C15 | C14 | H15 | 54.4° | 60.0° |
| C16 | C15 | H16 | H17 | 118.4° | 120.0° |
| C15 | C16 | H18 | H19 | 117.2° | 120.0° |
| O10 | N9 | C11 | C8 | 179.9° | 179.9° |
| O10 | N9 | C8 | O12 | 7.4° | 180.0° |
| O10 | N9 | C8 | C3 | 174.5° | 0.1° |
| O10 | N9 | C11 | H9 | 180.0° | 180.0° |
| O10 | N9 | C11 | H10 | 60.0° | 59.9° |
| O10 | N9 | C11 | H11 | 60.0° | 60.0° |
| C11 | N9 | C8 | O12 | 172.5° | 0.1° |
| C11 | N9 | C8 | C3 | 5.7° | 180.0° |
| C11 | N9 | O10 | H8 | 176.5° | 0.1° |
| N9 | C11 | H9 | H10 | 120.0° | 120.1° |
| N9 | C11 | H9 | H11 | 120.0° | 119.9° |
| N9 | C11 | H10 | H11 | 120.0° | 119.9° |
| C15 | C14 | C13 | H14 | 120.3° | 120.0° |
| C15 | C14 | C13 | H15 | 120.3° | 120.0° |
| C15 | C14 | C13 | C2 | 79.4° | 180.0° |
| C15 | C14 | C13 | H12 | 41.1° | 60.0° |
| C15 | C14 | C13 | H13 | 160.2° | 60.0° |
| C15 | C14 | H14 | H15 | 119.0° | 120.0° |
| C14 | C15 | H16 | H17 | 118.4° | 120.0° |
| C14 | C15 | C16 | H18 | 157.4° | 60.0° |
| C14 | C15 | C16 | H19 | 39.1° | 59.9° |
| N9 | C8 | O12 | C3 | 178.1° | 180.0° |
| N9 | C8 | C3 | C2 | 100.5° | 173.0° |
| N9 | C8 | C3 | H6 | 20.0° | 53.0° |
| N9 | C8 | C3 | H7 | 139.0° | 67.0° |
| C8 | N9 | O10 | H8 | 3.4° | 180.0° |
| C8 | N9 | C11 | H9 | 0.1° | 0.1° |
| C8 | N9 | C11 | H10 | 120.1° | 120.0° |
| C8 | N9 | C11 | H11 | 119.9° | 120.1° |
| O5 | P4 | C1 | C2 | 30.6° | 56.6° |
| O5 | P4 | O7 | C1 | 116.8° | 120.0° |
| O5 | P4 | O7 | O6 | 129.6° | 120.0° |
| O5 | P4 | C1 | O6 | 121.4° | 120.0° |
| O5 | P4 | O6 | H1 | 0.0° | 180.0° |
| O5 | P4 | O7 | H2 | 0.0° | 60.0° |
| O5 | P4 | C1 | H3 | 151.4° | 63.4° |
| O5 | P4 | C1 | H4 | 90.1° | 176.6° |
| C14 | C13 | C2 | C3 | 66.5° | 175.0° |
| C14 | C13 | C2 | H12 | 120.4° | 120.1° |
| C14 | C13 | C2 | H13 | 120.4° | 120.0° |
| C14 | C13 | C2 | C1 | 175.1° | 65.0° |
| C14 | C13 | C2 | H5 | 53.7° | 55.0° |
| C14 | C13 | H12 | H13 | 118.6° | 120.0° |
| C13 | C14 | H14 | H15 | 119.0° | 120.0° |
| C13 | C14 | C15 | H16 | 54.2° | 60.0° |
| C13 | C14 | C15 | H17 | 64.8° | 60.0° |
| O12 | C8 | C3 | C2 | 81.4° | 7.0° |
| O12 | C8 | C3 | H6 | 158.1° | 127.0° |
| O12 | C8 | C3 | H7 | 39.2° | 113.0° |
| C8 | C3 | C2 | H6 | 120.5° | 120.0° |
| C8 | C3 | C2 | H7 | 120.5° | 120.0° |
| C8 | C3 | C2 | C13 | 165.7° | 173.7° |
| C8 | C3 | C2 | C1 | 75.0° | 66.3° |
| C8 | C3 | C2 | H5 | 45.5° | 53.7° |
| C8 | C3 | H6 | H7 | 118.4° | 120.0° |
| C3 | C2 | C13 | C1 | 118.4° | 120.0° |
| C3 | C2 | C13 | H5 | 120.2° | 120.0° |
| C3 | C2 | C1 | H5 | 120.6° | 120.0° |
| C3 | C2 | C1 | P4 | 169.6° | 126.0° |
| C3 | C2 | C1 | H3 | 69.7° | 6.1° |
| C3 | C2 | C1 | H4 | 48.8° | 114.0° |
| C2 | C3 | H6 | H7 | 118.5° | 120.0° |
| C3 | C2 | C13 | H12 | 173.0° | 55.0° |
| C3 | C2 | C13 | H13 | 53.9° | 65.0° |
| C13 | C2 | C1 | H5 | 121.4° | 120.0° |
| C13 | C2 | C1 | P4 | 72.4° | 114.0° |
| C13 | C2 | C1 | H3 | 48.3° | 126.1° |
| C13 | C2 | C1 | H4 | 166.8° | 6.0° |
| C13 | C2 | C3 | H6 | 45.2° | 66.3° |
| C13 | C2 | C3 | H7 | 73.8° | 53.7° |
| C2 | C13 | H12 | H13 | 118.7° | 119.9° |
| C2 | C13 | C14 | H14 | 160.3° | 60.0° |
| C2 | C13 | C14 | H15 | 40.9° | 60.0° |
| C2 | C1 | P4 | O7 | 150.0° | 176.5° |
| C2 | C1 | P4 | H3 | 120.8° | 119.9° |
| C2 | C1 | P4 | H4 | 120.7° | 120.1° |
| C2 | C1 | P4 | O6 | 90.7° | 63.5° |
| C2 | C1 | H3 | H4 | 117.6° | 120.1° |
| C1 | C2 | C3 | H6 | 164.5° | 53.7° |
| C1 | C2 | C3 | H7 | 45.5° | 173.6° |
| C1 | C2 | C13 | H12 | 54.7° | 174.9° |
| C1 | C2 | C13 | H13 | 64.5° | 55.0° |
| O7 | P4 | C1 | O6 | 119.3° | 120.0° |
| O7 | P4 | O6 | H1 | 128.3° | 60.0° |
| O7 | P4 | C1 | H3 | 89.3° | 56.6° |
| O7 | P4 | C1 | H4 | 29.2° | 63.4° |
| C1 | P4 | O6 | H1 | 117.1° | 60.0° |
| C1 | P4 | O7 | H2 | 116.8° | 180.0° |
| P4 | C1 | H3 | H4 | 117.6° | 120.0° |
| P4 | C1 | C2 | H5 | 49.0° | 6.0° |
| O6 | P4 | O7 | H2 | 129.6° | 59.9° |
| O6 | P4 | C1 | H3 | 30.0° | 176.6° |
| O6 | P4 | C1 | H4 | 148.5° | 56.6° |
| H3 | C1 | C2 | H5 | 169.8° | 113.9° |
| H4 | C1 | C2 | H5 | 71.8° | 126.0° |
| H5 | C2 | C3 | H6 | 75.0° | 173.7° |
| H5 | C2 | C3 | H7 | 166.0° | 66.3° |
| H5 | C2 | C13 | H12 | 66.8° | 65.0° |
| H5 | C2 | C13 | H13 | 174.1° | 175.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C13 | C14 | H14 | 79.2° | 179.9° |
| H12 | C13 | C14 | H15 | 161.4° | 60.0° |
| H13 | C13 | C14 | H14 | 39.9° | 59.9° |
| H13 | C13 | C14 | H15 | 79.5° | 180.0° |
| H14 | C14 | C15 | H16 | 174.5° | 180.0° |
| H14 | C14 | C15 | H17 | 55.5° | 59.9° |
| H15 | C14 | C15 | H16 | 66.2° | 60.0° |
| H15 | C14 | C15 | H17 | 174.9° | 180.0° |
| H16 | C15 | C16 | H18 | 82.1° | 180.0° |
| H16 | C15 | C16 | H19 | 159.7° | 60.1° |
| H17 | C15 | C16 | H18 | 36.9° | 60.0° |
| H17 | C15 | C16 | H19 | 81.4° | 179.9° |
| H20 | C19 | C21 | H21 | 1.3° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C20 | H23 | 0.6° | 0.1° |
| H23 | C20 | C18 | H24 | 0.0° | 0.3° |
