PJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C09 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.40Å | |
| C09 | N08 | sing | 1.40Å | 1.48Å | |
| O22 | N21 | doub | 1.22Å | 1.24Å | |
| N08 | C06 | sing | 1.35Å | 1.41Å | |
| N08 | C16 | sing | 1.47Å | 1.55Å | |
| O07 | C06 | doub | 1.22Å | 1.26Å | |
| C24 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| N21 | C20 | sing | 1.48Å | 1.52Å | |
| N21 | O23 | doub | 1.22Å | 1.23Å | |
| C06 | C04 | sing | 1.48Å | 1.54Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.57Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C03 | sing | 1.51Å | 1.61Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.35Å | 1.39Å | |
| C04 | O05 | sing | 1.35Å | 1.36Å | |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C02 | sing | 1.48Å | 1.54Å | |
| C26 | C31 | doub | 1.40Å | 1.41Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.25Å | |
| C30 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 119.6° | 120.2° |
| C12 | C11 | C10 | 119.5° | 120.2° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| C12 | C11 | H111 | 120.3° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C13 | C12 | H121 | 120.2° | 119.9° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| C11 | C10 | C09 | 122.8° | 120.0° |
| C10 | C11 | H111 | 120.2° | 119.9° |
| C11 | C10 | H101 | 118.6° | 120.0° |
| C13 | C14 | C09 | 123.3° | 119.9° |
| C13 | C14 | O15 | 119.0° | 120.1° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C10 | C09 | C14 | 115.0° | 119.8° |
| C10 | C09 | N08 | 120.4° | 120.1° |
| C09 | C10 | H101 | 118.6° | 120.0° |
| C09 | C14 | O15 | 117.6° | 120.1° |
| C14 | C09 | N08 | 124.6° | 120.1° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C09 | N08 | C06 | 129.0° | 126.0° |
| C09 | N08 | C16 | 124.6° | 126.1° |
| O22 | N21 | C20 | 121.1° | 120.0° |
| O22 | N21 | O23 | 116.7° | 120.0° |
| C06 | N08 | C16 | 106.4° | 107.9° |
| N08 | C06 | O07 | 124.8° | 125.0° |
| N08 | C06 | C04 | 112.5° | 110.0° |
| N08 | C16 | C17 | 113.4° | 110.1° |
| N08 | C16 | C03 | 104.7° | 106.2° |
| N08 | C16 | H161 | 107.7° | 110.1° |
| O07 | C06 | C04 | 122.7° | 125.0° |
| C25 | C24 | C20 | 118.6° | 120.0° |
| C24 | C25 | C17 | 120.7° | 120.0° |
| C24 | C25 | H251 | 119.6° | 120.0° |
| C25 | C24 | H241 | 120.7° | 120.0° |
| C24 | C20 | N21 | 119.9° | 120.0° |
| C24 | C20 | C19 | 121.4° | 120.0° |
| C20 | C24 | H241 | 120.7° | 120.0° |
| C25 | C17 | C16 | 124.4° | 120.0° |
| C25 | C17 | C18 | 118.2° | 120.0° |
| C17 | C25 | H251 | 119.6° | 120.0° |
| C20 | N21 | O23 | 122.2° | 120.0° |
| N21 | C20 | C19 | 118.7° | 120.0° |
| C06 | C04 | C03 | 107.5° | 109.1° |
| C06 | C04 | O05 | 124.9° | 125.4° |
| C20 | C19 | C18 | 119.0° | 120.0° |
| C20 | C19 | H191 | 120.5° | 120.0° |
| C16 | C17 | C18 | 117.4° | 119.9° |
| C17 | C16 | C03 | 116.2° | 110.1° |
| C17 | C16 | H161 | 107.4° | 110.0° |
| C17 | C18 | C19 | 122.0° | 119.9° |
| C17 | C18 | H181 | 119.0° | 120.0° |
| C16 | C03 | C04 | 109.0° | 106.8° |
| C16 | C03 | C02 | 119.6° | 126.6° |
| C03 | C16 | H161 | 107.0° | 110.1° |
| C19 | C18 | H181 | 119.0° | 120.0° |
| C18 | C19 | H191 | 120.5° | 120.0° |
| C03 | C04 | O05 | 125.9° | 125.5° |
| C04 | C03 | C02 | 131.1° | 126.6° |
| C04 | O05 | H051 | 109.5° | 114.0° |
| C03 | C02 | C26 | 123.5° | 120.0° |
| C03 | C02 | O01 | 119.2° | 120.0° |
| C27 | C28 | C29 | 120.2° | 120.1° |
| C28 | C27 | C26 | 121.6° | 119.8° |
| C27 | C28 | H281 | 119.9° | 120.0° |
| C28 | C27 | H271 | 119.2° | 120.0° |
| C28 | C29 | C30 | 119.0° | 120.3° |
| C29 | C28 | H281 | 119.9° | 119.9° |
| C28 | C29 | H291 | 120.5° | 119.8° |
| C27 | C26 | C02 | 120.9° | 120.1° |
| C27 | C26 | C31 | 117.6° | 119.7° |
| C26 | C27 | H271 | 119.2° | 120.1° |
| C29 | C30 | C31 | 120.3° | 120.2° |
| C29 | C30 | H301 | 119.9° | 119.9° |
| C30 | C29 | H291 | 120.5° | 119.9° |
| C02 | C26 | C31 | 121.5° | 120.2° |
| C26 | C02 | O01 | 117.2° | 120.0° |
| C26 | C31 | C30 | 121.3° | 119.8° |
| C26 | C31 | H311 | 119.3° | 120.1° |
| C31 | C30 | H301 | 119.8° | 119.9° |
| C30 | C31 | H311 | 119.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H121 | 180.0° | 179.2° |
| C12 | C11 | C10 | H111 | 180.0° | 179.1° |
| C11 | C12 | C13 | C14 | 0.1° | 0.5° |
| C12 | C11 | C10 | C09 | 0.0° | 0.6° |
| C12 | C11 | C10 | H101 | 180.0° | 179.4° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.8° |
| C12 | C13 | C14 | H131 | 180.0° | 179.5° |
| C12 | C13 | C14 | C09 | 0.3° | 0.0° |
| C12 | C13 | C14 | O15 | 179.7° | 179.7° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | C14 | 0.4° | 0.0° |
| C11 | C10 | C09 | N08 | 179.6° | 180.0° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C13 | C14 | C09 | C10 | 0.5° | 0.3° |
| C13 | C14 | C09 | O15 | 179.4° | 179.7° |
| C13 | C14 | C09 | N08 | 179.7° | 179.7° |
| C14 | C13 | C12 | H121 | 179.9° | 179.7° |
| C13 | C14 | O15 | H151 | 180.0° | 90.3° |
| C10 | C09 | C14 | N08 | 179.2° | 180.0° |
| C10 | C09 | C14 | O15 | 180.0° | 180.0° |
| C10 | C09 | N08 | C06 | 111.4° | 99.3° |
| C10 | C09 | N08 | C16 | 69.4° | 80.7° |
| C09 | C10 | C11 | H111 | 180.0° | 179.7° |
| C14 | C09 | N08 | C06 | 67.7° | 80.7° |
| C14 | C09 | N08 | C16 | 111.5° | 99.3° |
| C14 | C09 | C10 | H101 | 179.6° | 180.0° |
| C09 | C14 | C13 | H131 | 179.7° | 179.4° |
| C09 | C14 | O15 | H151 | 0.5° | 90.0° |
| O15 | C14 | C09 | N08 | 0.9° | 0.0° |
| O15 | C14 | C13 | H131 | 0.3° | 0.2° |
| C09 | N08 | C06 | C16 | 179.3° | 180.0° |
| C09 | N08 | C06 | O07 | 0.3° | 0.0° |
| C09 | N08 | C06 | C04 | 179.7° | 180.0° |
| C09 | N08 | C16 | C17 | 52.8° | 60.8° |
| C09 | N08 | C16 | C03 | 179.6° | 180.0° |
| C09 | N08 | C16 | H161 | 65.9° | 60.7° |
| N08 | C09 | C10 | H101 | 0.4° | 0.0° |
| O22 | N21 | C20 | C24 | 18.3° | 180.0° |
| O22 | N21 | C20 | O23 | 179.2° | 180.0° |
| O22 | N21 | C20 | C19 | 161.6° | 0.0° |
| N08 | C06 | O07 | C04 | 180.0° | 180.0° |
| C06 | N08 | C16 | C17 | 126.6° | 119.2° |
| C06 | N08 | C16 | C03 | 1.1° | 0.0° |
| N08 | C06 | C04 | C03 | 0.6° | 0.0° |
| N08 | C06 | C04 | O05 | 166.4° | 180.0° |
| C06 | N08 | C16 | H161 | 114.7° | 119.3° |
| C16 | N08 | C06 | O07 | 179.6° | 180.0° |
| N08 | C16 | C17 | C25 | 105.1° | 125.9° |
| C16 | N08 | C06 | C04 | 0.4° | 0.0° |
| N08 | C16 | C17 | C03 | 121.4° | 116.8° |
| N08 | C16 | C17 | H161 | 118.9° | 121.6° |
| N08 | C16 | C17 | C18 | 73.2° | 54.1° |
| N08 | C16 | C03 | H161 | 114.1° | 119.3° |
| N08 | C16 | C03 | C04 | 1.5° | 0.0° |
| N08 | C16 | C03 | C02 | 172.9° | 180.0° |
| O07 | C06 | C04 | C03 | 179.4° | 180.0° |
| O07 | C06 | C04 | O05 | 13.6° | 0.0° |
| C25 | C24 | C20 | H241 | 180.0° | 180.0° |
| C24 | C25 | C17 | H251 | 180.0° | 179.8° |
| C25 | C24 | C20 | N21 | 179.3° | 180.0° |
| C25 | C24 | C20 | C19 | 0.5° | 0.0° |
| C24 | C25 | C17 | C16 | 179.6° | 179.7° |
| C24 | C25 | C17 | C18 | 1.3° | 0.3° |
| C20 | C24 | C25 | C17 | 1.1° | 0.0° |
| C24 | C20 | N21 | C19 | 179.8° | 179.9° |
| C24 | C20 | N21 | O23 | 162.5° | 0.0° |
| C24 | C20 | C19 | C18 | 0.1° | 0.3° |
| C20 | C24 | C25 | H251 | 178.9° | 179.7° |
| C24 | C20 | C19 | H191 | 179.9° | 179.7° |
| C25 | C17 | C16 | C18 | 178.3° | 180.0° |
| C25 | C17 | C16 | C03 | 133.5° | 117.3° |
| C25 | C17 | C18 | C19 | 0.9° | 0.6° |
| C17 | C25 | C24 | H241 | 178.9° | 180.0° |
| C25 | C17 | C18 | H181 | 179.1° | 180.0° |
| C25 | C17 | C16 | H161 | 13.8° | 4.3° |
| N21 | C20 | C19 | C18 | 179.7° | 179.7° |
| N21 | C20 | C24 | H241 | 0.7° | 0.1° |
| N21 | C20 | C19 | H191 | 0.3° | 0.3° |
| O23 | N21 | C20 | C19 | 17.7° | 180.0° |
| C06 | C04 | C03 | C16 | 1.3° | 0.0° |
| C06 | C04 | C03 | O05 | 165.6° | 180.0° |
| C06 | C04 | C03 | C02 | 172.3° | 180.0° |
| C06 | C04 | O05 | H051 | 180.0° | 0.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.6° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C20 | C24 | H241 | 179.5° | 180.0° |
| C20 | C19 | C18 | H181 | 179.7° | 180.0° |
| C17 | C16 | C03 | H161 | 119.9° | 121.5° |
| C16 | C17 | C18 | C19 | 179.3° | 179.4° |
| C17 | C16 | C03 | C04 | 124.4° | 119.2° |
| C17 | C16 | C03 | C02 | 61.1° | 60.8° |
| C16 | C17 | C25 | H251 | 0.4° | 0.0° |
| C16 | C17 | C18 | H181 | 0.7° | 0.0° |
| C18 | C17 | C16 | C03 | 48.2° | 62.7° |
| C17 | C18 | C19 | H181 | 180.0° | 179.4° |
| C18 | C17 | C25 | H251 | 178.7° | 180.0° |
| C18 | C17 | C16 | H161 | 167.9° | 175.7° |
| C17 | C18 | C19 | H191 | 179.7° | 179.4° |
| C16 | C03 | C04 | C02 | 173.5° | 180.0° |
| C16 | C03 | C04 | O05 | 166.9° | 180.0° |
| C16 | C03 | C02 | C26 | 2.4° | 67.3° |
| C16 | C03 | C02 | O01 | 177.9° | 112.8° |
| C04 | C03 | C02 | C26 | 175.3° | 112.8° |
| C04 | C03 | C02 | O01 | 4.9° | 67.2° |
| C04 | C03 | C16 | H161 | 115.6° | 119.3° |
| C03 | C04 | O05 | H051 | 16.8° | 180.0° |
| O05 | C04 | C03 | C02 | 6.6° | 0.0° |
| C03 | C02 | C26 | C27 | 73.9° | 177.9° |
| C03 | C02 | C26 | O01 | 179.7° | 180.0° |
| C03 | C02 | C26 | C31 | 106.2° | 2.1° |
| C02 | C03 | C16 | H161 | 58.8° | 60.8° |
| C27 | C28 | C29 | H281 | 180.0° | 179.7° |
| C28 | C27 | C26 | H271 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.2° | 0.0° |
| C28 | C27 | C26 | C02 | 180.0° | 180.0° |
| C28 | C27 | C26 | C31 | 0.0° | 0.1° |
| C27 | C28 | C29 | H291 | 179.8° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C29 | C30 | H291 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.3° | 0.0° |
| C29 | C28 | C27 | H271 | 179.9° | 180.0° |
| C28 | C29 | C30 | H301 | 179.7° | 180.0° |
| C27 | C26 | C02 | C31 | 180.0° | 179.9° |
| C27 | C26 | C02 | O01 | 106.4° | 2.0° |
| C27 | C26 | C31 | C30 | 0.1° | 0.1° |
| C26 | C27 | C28 | H281 | 179.9° | 179.7° |
| C27 | C26 | C31 | H311 | 179.9° | 180.0° |
| C29 | C30 | C31 | C26 | 0.2° | 0.0° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C30 | C29 | C28 | H281 | 179.7° | 179.7° |
| C29 | C30 | C31 | H311 | 179.8° | 180.0° |
| C02 | C26 | C31 | C30 | 179.9° | 180.0° |
| C02 | C26 | C27 | H271 | 0.0° | 0.0° |
| C02 | C26 | C31 | H311 | 0.1° | 0.0° |
| C31 | C26 | C02 | O01 | 73.6° | 177.9° |
| C26 | C31 | C30 | H311 | 180.0° | 180.0° |
| C31 | C26 | C27 | H271 | 180.0° | 180.0° |
| C26 | C31 | C30 | H301 | 179.8° | 180.0° |
| C31 | C30 | C29 | H291 | 179.7° | 180.0° |
| H281 | C28 | C27 | H271 | 0.1° | 0.3° |
| H281 | C28 | C29 | H291 | 0.2° | 0.4° |
| H301 | C30 | C29 | H291 | 0.3° | 0.1° |
| H301 | C30 | C31 | H311 | 0.2° | 0.0° |
| H251 | C25 | C24 | H241 | 1.1° | 0.2° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| H121 | C12 | C11 | H111 | 0.2° | 0.9° |
| H121 | C12 | C13 | H131 | 0.1° | 0.8° |
| H111 | C11 | C10 | H101 | 0.0° | 0.3° |
