8XX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | sing | 1.51Å | 1.55Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.50Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C11 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N03 | sing | 1.40Å | 1.47Å | |
| C18 | N17 | sing | 1.47Å | 1.45Å | |
| C04 | N03 | sing | 1.46Å | 1.46Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| N17 | C16 | sing | 1.40Å | 1.44Å | |
| N17 | C21 | sing | 1.47Å | 1.42Å | |
| C27 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.57Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C02 | C12 | sing | 1.48Å | 1.51Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | O26 | doub | 1.21Å | 1.19Å | |
| C23 | N24 | sing | 1.35Å | 1.44Å | |
| C15 | N24 | sing | 1.40Å | 1.47Å | |
| C15 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C07 | 120.8° | 119.9° |
| C09 | C08 | C10 | 120.1° | 119.9° |
| C08 | C09 | H093 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C07 | C08 | C10 | 119.2° | 120.2° |
| C08 | C07 | C06 | 120.7° | 120.1° |
| C08 | C07 | H071 | 119.6° | 120.0° |
| C08 | C10 | C11 | 120.2° | 120.0° |
| C08 | C10 | H101 | 119.9° | 119.9° |
| C07 | C06 | C05 | 119.8° | 119.9° |
| C07 | C06 | H061 | 120.1° | 120.1° |
| C06 | C07 | H071 | 119.7° | 119.9° |
| C10 | C11 | C05 | 120.6° | 120.0° |
| C11 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C06 | C05 | C11 | 119.6° | 119.8° |
| C06 | C05 | N03 | 124.3° | 120.1° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C19 | C20 | C18 | 60.5° | 60.0° |
| C20 | C19 | C18 | 59.0° | 60.0° |
| C19 | C20 | H202 | 119.9° | 117.5° |
| C19 | C20 | H201 | 119.9° | 117.5° |
| C20 | C19 | H191 | 120.1° | 117.5° |
| C20 | C19 | H192 | 120.1° | 117.5° |
| C20 | C18 | C19 | 60.5° | 60.0° |
| C20 | C18 | N17 | 129.9° | 117.5° |
| C18 | C20 | H202 | 119.9° | 117.5° |
| C18 | C20 | H201 | 119.9° | 117.5° |
| C20 | C18 | H181 | 111.0° | 117.5° |
| C19 | C18 | N17 | 123.4° | 117.5° |
| C19 | C18 | H181 | 110.7° | 117.5° |
| C18 | C19 | H191 | 120.2° | 117.5° |
| C18 | C19 | H192 | 120.2° | 117.5° |
| C11 | C05 | N03 | 116.1° | 120.1° |
| C05 | C11 | H111 | 119.7° | 120.0° |
| C05 | N03 | C04 | 119.5° | 120.0° |
| C05 | N03 | C02 | 122.7° | 120.0° |
| C18 | N17 | C16 | 117.6° | 111.0° |
| C18 | N17 | C21 | 118.0° | 111.0° |
| N17 | C18 | H181 | 111.8° | 115.6° |
| C04 | N03 | C02 | 117.5° | 120.0° |
| N03 | C04 | H043 | 109.5° | 109.5° |
| N03 | C04 | H041 | 109.5° | 109.5° |
| N03 | C04 | H042 | 109.5° | 109.5° |
| N03 | C02 | C12 | 121.4° | 120.0° |
| N03 | C02 | O01 | 121.6° | 120.0° |
| C16 | N17 | C21 | 118.6° | 111.9° |
| N17 | C16 | C27 | 121.2° | 120.0° |
| N17 | C16 | C15 | 118.5° | 120.2° |
| N17 | C21 | C23 | 113.1° | 109.8° |
| N17 | C21 | C22 | 110.9° | 108.8° |
| N17 | C21 | H211 | 109.6° | 110.1° |
| C16 | C27 | C12 | 118.4° | 119.9° |
| C27 | C16 | C15 | 120.3° | 119.8° |
| C16 | C27 | H271 | 120.8° | 120.1° |
| C27 | C12 | C02 | 118.5° | 120.0° |
| C27 | C12 | C13 | 122.0° | 120.0° |
| C12 | C27 | H271 | 120.8° | 120.1° |
| C16 | C15 | N24 | 118.7° | 119.4° |
| C16 | C15 | C14 | 120.9° | 120.3° |
| C23 | C21 | C22 | 107.4° | 109.4° |
| C21 | C23 | O26 | 123.6° | 120.2° |
| C21 | C23 | N24 | 112.8° | 119.5° |
| C23 | C21 | H211 | 107.7° | 109.4° |
| C22 | C21 | H211 | 108.0° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.4° |
| C21 | C22 | H223 | 109.5° | 109.4° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C12 | C02 | O01 | 116.9° | 120.0° |
| C02 | C12 | C13 | 119.5° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.0° |
| C12 | C13 | H131 | 120.5° | 120.0° |
| O26 | C23 | N24 | 123.5° | 120.3° |
| C23 | N24 | C15 | 122.7° | 118.7° |
| C23 | N24 | C25 | 118.7° | 120.7° |
| N24 | C15 | C14 | 120.4° | 120.2° |
| C15 | N24 | C25 | 118.5° | 120.6° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| N24 | C25 | H252 | 109.5° | 109.4° |
| N24 | C25 | H253 | 109.5° | 109.4° |
| N24 | C25 | H251 | 109.5° | 109.4° |
| C14 | C13 | H131 | 120.5° | 119.9° |
| C13 | C14 | H141 | 120.3° | 119.9° |
| H202 | C20 | H201 | 109.5° | 115.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H043 | C04 | H041 | 109.5° | 109.5° |
| H043 | C04 | H042 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H093 | C09 | H092 | 109.5° | 109.5° |
| H093 | C09 | H091 | 109.4° | 109.4° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 115.6° |
| H252 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C07 | C10 | 179.8° | 179.9° |
| C09 | C08 | C07 | C06 | 180.0° | 179.5° |
| C09 | C08 | C10 | C11 | 179.8° | 179.9° |
| C09 | C08 | C10 | H101 | 0.2° | 0.3° |
| C09 | C08 | C07 | H071 | 0.0° | 0.2° |
| C08 | C09 | H093 | H092 | 120.0° | 120.1° |
| C08 | C09 | H093 | H091 | 120.0° | 120.0° |
| C08 | C09 | H092 | H091 | 120.0° | 119.9° |
| C08 | C07 | C06 | H071 | 180.0° | 179.2° |
| C07 | C08 | C10 | C11 | 0.4° | 0.0° |
| C08 | C07 | C06 | C05 | 0.3° | 0.7° |
| C07 | C08 | C10 | H101 | 179.6° | 179.7° |
| C08 | C07 | C06 | H061 | 179.7° | 179.8° |
| C07 | C08 | C09 | H093 | 89.9° | 89.9° |
| C07 | C08 | C09 | H092 | 150.1° | 150.0° |
| C07 | C08 | C09 | H091 | 30.1° | 30.0° |
| C10 | C08 | C07 | C06 | 0.3° | 0.4° |
| C08 | C10 | C11 | H101 | 180.0° | 179.7° |
| C08 | C10 | C11 | C05 | 0.0° | 0.2° |
| C10 | C08 | C07 | H071 | 179.8° | 179.7° |
| C10 | C08 | C09 | H093 | 89.9° | 90.0° |
| C10 | C08 | C09 | H092 | 30.1° | 30.1° |
| C10 | C08 | C09 | H091 | 150.1° | 150.0° |
| C08 | C10 | C11 | H111 | 180.0° | 179.7° |
| C07 | C06 | C05 | H061 | 180.0° | 179.5° |
| C07 | C06 | C05 | C11 | 0.7° | 0.5° |
| C07 | C06 | C05 | N03 | 178.3° | 179.6° |
| C10 | C11 | C05 | C06 | 0.5° | 0.0° |
| C10 | C11 | C05 | H111 | 180.0° | 179.9° |
| C10 | C11 | C05 | N03 | 178.4° | 180.0° |
| C06 | C05 | C11 | N03 | 177.8° | 179.9° |
| C06 | C05 | N03 | C04 | 66.6° | 7.4° |
| C06 | C05 | N03 | C02 | 119.7° | 172.7° |
| C05 | C06 | C07 | H071 | 179.7° | 180.0° |
| C06 | C05 | C11 | H111 | 179.5° | 179.9° |
| C19 | C20 | C18 | H202 | 109.6° | 107.5° |
| C19 | C20 | C18 | H201 | 109.6° | 107.5° |
| C20 | C19 | C18 | H191 | 109.2° | 107.5° |
| C20 | C19 | C18 | H192 | 109.2° | 107.5° |
| C19 | C20 | C18 | N17 | 110.6° | 107.5° |
| C19 | C20 | H202 | H201 | 144.5° | 145.7° |
| C19 | C20 | C18 | H181 | 102.5° | 107.5° |
| C20 | C19 | H191 | H192 | 145.3° | 145.7° |
| C20 | C18 | N17 | H181 | 146.7° | 145.7° |
| C20 | C18 | N17 | C16 | 77.9° | 56.0° |
| C20 | C18 | N17 | C21 | 129.2° | 178.8° |
| C18 | C20 | H202 | H201 | 144.4° | 145.7° |
| C19 | C18 | N17 | H181 | 135.9° | 145.7° |
| C19 | C18 | N17 | C16 | 155.4° | 124.7° |
| C19 | C18 | N17 | C21 | 51.8° | 110.2° |
| C18 | C19 | H191 | H192 | 145.3° | 145.7° |
| C11 | C05 | N03 | C04 | 111.1° | 172.7° |
| C11 | C05 | N03 | C02 | 62.6° | 7.2° |
| C05 | C11 | C10 | H101 | 180.0° | 179.9° |
| C11 | C05 | C06 | H061 | 179.3° | 180.0° |
| C05 | N03 | C04 | C02 | 174.0° | 179.9° |
| C05 | N03 | C02 | C12 | 7.1° | 173.8° |
| C05 | N03 | C02 | O01 | 177.2° | 6.1° |
| C05 | N03 | C04 | H043 | 180.0° | 83.7° |
| C05 | N03 | C04 | H041 | 60.0° | 156.3° |
| C05 | N03 | C04 | H042 | 60.0° | 36.3° |
| N03 | C05 | C06 | H061 | 1.6° | 0.1° |
| N03 | C05 | C11 | H111 | 1.6° | 0.1° |
| C18 | N17 | C16 | C21 | 152.7° | 124.6° |
| C18 | N17 | C16 | C27 | 5.3° | 91.0° |
| C18 | N17 | C16 | C15 | 176.9° | 88.8° |
| C18 | N17 | C21 | C23 | 160.4° | 73.7° |
| C18 | N17 | C21 | C22 | 78.9° | 46.0° |
| N17 | C18 | C20 | H202 | 0.9° | 145.0° |
| N17 | C18 | C20 | H201 | 139.8° | 0.0° |
| C18 | N17 | C21 | H211 | 40.2° | 165.8° |
| N17 | C18 | C19 | H191 | 130.2° | 145.0° |
| N17 | C18 | C19 | H192 | 11.5° | 0.0° |
| C04 | N03 | C02 | C12 | 179.0° | 6.1° |
| C04 | N03 | C02 | O01 | 3.4° | 173.9° |
| N03 | C04 | H043 | H041 | 120.0° | 120.0° |
| N03 | C04 | H043 | H042 | 120.0° | 120.0° |
| N03 | C04 | H041 | H042 | 120.0° | 120.0° |
| N03 | C02 | C12 | C27 | 51.8° | 158.4° |
| N03 | C02 | C12 | O01 | 175.9° | 180.0° |
| N03 | C02 | C12 | C13 | 131.9° | 21.5° |
| C02 | N03 | C04 | H043 | 5.9° | 96.3° |
| C02 | N03 | C04 | H041 | 114.1° | 23.8° |
| C02 | N03 | C04 | H042 | 126.0° | 143.8° |
| N17 | C16 | C27 | C15 | 177.7° | 179.8° |
| N17 | C16 | C27 | C12 | 179.6° | 179.9° |
| C16 | N17 | C21 | C23 | 47.0° | 50.9° |
| C16 | N17 | C21 | C22 | 73.7° | 170.6° |
| N17 | C16 | C15 | N24 | 2.7° | 0.4° |
| N17 | C16 | C15 | C14 | 178.8° | 179.9° |
| C16 | N17 | C21 | H211 | 167.2° | 69.6° |
| C16 | N17 | C18 | H181 | 68.8° | 89.7° |
| N17 | C16 | C27 | H271 | 0.4° | 0.3° |
| C21 | N17 | C16 | C27 | 147.4° | 144.4° |
| C21 | N17 | C16 | C15 | 30.3° | 35.8° |
| N17 | C21 | C23 | C22 | 122.7° | 119.3° |
| N17 | C21 | C23 | H211 | 121.2° | 120.9° |
| N17 | C21 | C22 | H211 | 120.1° | 120.3° |
| N17 | C21 | C23 | O26 | 146.9° | 144.2° |
| N17 | C21 | C23 | N24 | 31.0° | 35.7° |
| N17 | C21 | C22 | H222 | 180.0° | 59.9° |
| N17 | C21 | C22 | H223 | 60.0° | 60.1° |
| N17 | C21 | C22 | H221 | 60.0° | 179.9° |
| C21 | N17 | C18 | H181 | 84.1° | 35.5° |
| C16 | C27 | C12 | H271 | 180.0° | 179.8° |
| C16 | C27 | C12 | C02 | 178.3° | 180.0° |
| C16 | C27 | C12 | C13 | 2.1° | 0.1° |
| C27 | C16 | C15 | N24 | 179.5° | 179.7° |
| C27 | C16 | C15 | C14 | 1.0° | 0.3° |
| C12 | C27 | C16 | C15 | 1.8° | 0.1° |
| C27 | C12 | C02 | C13 | 176.3° | 179.9° |
| C27 | C12 | C02 | O01 | 124.1° | 21.6° |
| C27 | C12 | C13 | C14 | 1.5° | 0.0° |
| C27 | C12 | C13 | H131 | 178.5° | 179.8° |
| C16 | C15 | N24 | C23 | 16.7° | 17.5° |
| C16 | C15 | N24 | C14 | 178.5° | 179.4° |
| C16 | C15 | N24 | C25 | 161.5° | 162.5° |
| C16 | C15 | C14 | C13 | 0.4° | 0.4° |
| C16 | C15 | C14 | H141 | 179.7° | 179.5° |
| C15 | C16 | C27 | H271 | 178.1° | 179.9° |
| C23 | C21 | C22 | H211 | 115.9° | 119.8° |
| C21 | C23 | O26 | N24 | 177.8° | 179.9° |
| C21 | C23 | N24 | C15 | 0.8° | 1.7° |
| C21 | C23 | N24 | C25 | 179.0° | 178.3° |
| C23 | C21 | C22 | H222 | 55.9° | 60.0° |
| C23 | C21 | C22 | H223 | 64.1° | 179.9° |
| C23 | C21 | C22 | H221 | 175.9° | 60.0° |
| C22 | C21 | C23 | O26 | 90.4° | 24.9° |
| C22 | C21 | C23 | N24 | 91.7° | 155.0° |
| C21 | C22 | H222 | H223 | 120.0° | 119.9° |
| C21 | C22 | H222 | H221 | 120.0° | 120.0° |
| C21 | C22 | H223 | H221 | 120.0° | 120.0° |
| C02 | C12 | C13 | C14 | 177.7° | 179.9° |
| C02 | C12 | C13 | H131 | 2.3° | 0.1° |
| C02 | C12 | C27 | H271 | 1.7° | 0.2° |
| O01 | C02 | C12 | C13 | 52.2° | 158.5° |
| C12 | C13 | C14 | C15 | 0.6° | 0.2° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | H141 | 179.5° | 179.7° |
| C13 | C12 | C27 | H271 | 177.9° | 179.7° |
| O26 | C23 | N24 | C15 | 177.2° | 178.2° |
| O26 | C23 | N24 | C25 | 1.1° | 1.8° |
| O26 | C23 | C21 | H211 | 25.7° | 94.9° |
| C23 | N24 | C15 | C25 | 178.3° | 180.0° |
| C23 | N24 | C15 | C14 | 164.7° | 161.9° |
| N24 | C23 | C21 | H211 | 152.3° | 85.2° |
| C23 | N24 | C25 | H252 | 180.0° | 90.0° |
| C23 | N24 | C25 | H253 | 60.0° | 30.0° |
| C23 | N24 | C25 | H251 | 60.0° | 149.9° |
| N24 | C15 | C14 | C13 | 178.9° | 179.8° |
| N24 | C15 | C14 | H141 | 1.1° | 0.1° |
| C15 | N24 | C25 | H252 | 1.7° | 90.0° |
| C15 | N24 | C25 | H253 | 121.7° | 150.0° |
| C15 | N24 | C25 | H251 | 118.4° | 30.0° |
| C14 | C15 | N24 | C25 | 17.0° | 18.0° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 179.4° | 180.0° |
| N24 | C25 | H252 | H253 | 120.0° | 119.9° |
| N24 | C25 | H252 | H251 | 120.0° | 120.0° |
| N24 | C25 | H253 | H251 | 120.0° | 119.9° |
| H101 | C10 | C11 | H111 | 0.0° | 0.1° |
| H131 | C13 | C14 | H141 | 0.6° | 0.1° |
| H202 | C20 | C18 | H181 | 147.8° | 0.0° |
| H202 | C20 | C19 | H191 | 141.2° | 0.0° |
| H202 | C20 | C19 | H192 | 0.4° | 145.0° |
| H201 | C20 | C18 | H181 | 7.1° | 145.0° |
| H201 | C20 | C19 | H191 | 0.4° | 145.0° |
| H201 | C20 | C19 | H192 | 141.2° | 0.0° |
| H211 | C21 | C22 | H222 | 60.0° | 179.8° |
| H211 | C21 | C22 | H223 | 179.9° | 60.3° |
| H211 | C21 | C22 | H221 | 60.1° | 59.8° |
| H222 | C22 | H223 | H221 | 120.0° | 120.0° |
| H043 | C04 | H041 | H042 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.3° | 0.5° |
| H093 | C09 | H092 | H091 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 6.1° | 0.0° |
| H181 | C18 | C19 | H192 | 147.8° | 145.0° |
| H252 | C25 | H253 | H251 | 120.0° | 120.1° |
