XA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N05 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.36Å | Aromatic |
| N05 | C04 | sing | 1.32Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | O03 | sing | 1.43Å | 1.43Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C04 | O03 | sing | 1.36Å | 1.34Å | |
| C04 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.44Å | |
| O13 | C12 | doub | 1.22Å | 1.26Å | |
| C12 | C11 | sing | 1.46Å | 1.48Å | |
| C12 | O14 | sing | 1.35Å | 1.25Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C24 | sing | 1.47Å | 1.44Å | Aromatic |
| C11 | N15 | sing | 1.38Å | 1.36Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.37Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C06 | C07 | 121.5° | 121.1° |
| C06 | N05 | C04 | 118.2° | 121.8° |
| N05 | C06 | H061 | 119.2° | 119.4° |
| C06 | C07 | C08 | 119.7° | 119.4° |
| C07 | C06 | H061 | 119.2° | 119.4° |
| C06 | C07 | H071 | 120.1° | 120.3° |
| N05 | C04 | O03 | 119.0° | 119.8° |
| N05 | C04 | C09 | 124.8° | 120.4° |
| C07 | C08 | C09 | 120.3° | 118.4° |
| C08 | C07 | H071 | 120.1° | 120.3° |
| C07 | C08 | H081 | 119.9° | 120.8° |
| O03 | C02 | C01 | 103.6° | 109.5° |
| C02 | O03 | C04 | 117.8° | 117.0° |
| O03 | C02 | H021 | 110.9° | 109.5° |
| O03 | C02 | H022 | 110.9° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 110.9° | 109.5° |
| C01 | C02 | H022 | 110.9° | 109.5° |
| O03 | C04 | C09 | 116.2° | 119.7° |
| C04 | C09 | C08 | 115.1° | 118.8° |
| C04 | C09 | C10 | 125.3° | 120.6° |
| C08 | C09 | C10 | 119.5° | 120.6° |
| C09 | C08 | H081 | 119.9° | 120.8° |
| C09 | C10 | C11 | 129.5° | 126.8° |
| C09 | C10 | C24 | 126.2° | 126.8° |
| O13 | C12 | C11 | 117.3° | 120.0° |
| O13 | C12 | O14 | 123.7° | 120.0° |
| C11 | C12 | O14 | 118.7° | 120.0° |
| C12 | C11 | C10 | 128.6° | 125.5° |
| C12 | C11 | N15 | 120.0° | 125.5° |
| C12 | O14 | H1 | 109.5° | 114.0° |
| C11 | C10 | C24 | 104.2° | 106.5° |
| C10 | C11 | N15 | 111.1° | 109.0° |
| C10 | C24 | C23 | 132.8° | 133.6° |
| C10 | C24 | C16 | 109.2° | 106.5° |
| C11 | N15 | C16 | 109.0° | 110.0° |
| C11 | N15 | H151 | 125.5° | 125.0° |
| C23 | C24 | C16 | 118.0° | 119.9° |
| C24 | C23 | C22 | 118.9° | 119.8° |
| C24 | C23 | H231 | 120.6° | 120.0° |
| C24 | C16 | N15 | 106.5° | 108.0° |
| C24 | C16 | C17 | 125.7° | 119.2° |
| C23 | C22 | C21 | 122.2° | 120.5° |
| C23 | C22 | H221 | 118.9° | 119.8° |
| C22 | C23 | H231 | 120.6° | 120.1° |
| N15 | C16 | C17 | 127.7° | 132.8° |
| C16 | N15 | H151 | 125.5° | 125.0° |
| C16 | C17 | C21 | 114.4° | 119.8° |
| C16 | C17 | C18 | 123.9° | 120.1° |
| C22 | C21 | C17 | 120.7° | 120.6° |
| C22 | C21 | H211 | 119.6° | 119.7° |
| C21 | C22 | H221 | 118.9° | 119.7° |
| C21 | C17 | C18 | 121.6° | 120.1° |
| C17 | C21 | H211 | 119.6° | 119.7° |
| C17 | C18 | C19 | 108.8° | 109.4° |
| C17 | C18 | C20 | 114.0° | 109.5° |
| C17 | C18 | H181 | 107.0° | 109.5° |
| C19 | C18 | C20 | 112.6° | 109.5° |
| C19 | C18 | H181 | 106.9° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.4° |
| C20 | C18 | H181 | 107.0° | 109.5° |
| C18 | C20 | H202 | 109.5° | 109.5° |
| C18 | C20 | H203 | 109.5° | 109.4° |
| C18 | C20 | H201 | 109.4° | 109.5° |
| H193 | C19 | H191 | 109.5° | 109.5° |
| H193 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H021 | C02 | H022 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C06 | C07 | H061 | 180.0° | 180.0° |
| N05 | C06 | C07 | C08 | 4.0° | 0.3° |
| C06 | N05 | C04 | O03 | 178.9° | 180.0° |
| C06 | N05 | C04 | C09 | 0.3° | 0.2° |
| N05 | C06 | C07 | H071 | 176.0° | 180.0° |
| C07 | C06 | N05 | C04 | 0.9° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 6.3° | 0.3° |
| C06 | C07 | C08 | H081 | 173.7° | 180.0° |
| N05 | C04 | O03 | C02 | 7.8° | 0.2° |
| N05 | C04 | O03 | C09 | 179.3° | 179.8° |
| N05 | C04 | C09 | C08 | 2.5° | 0.2° |
| N05 | C04 | C09 | C10 | 178.9° | 179.8° |
| C04 | N05 | C06 | H061 | 179.1° | 180.0° |
| C07 | C08 | C09 | C04 | 5.4° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 178.0° | 180.0° |
| C08 | C07 | C06 | H061 | 176.1° | 179.8° |
| O03 | C02 | C01 | H021 | 119.1° | 120.0° |
| O03 | C02 | C01 | H022 | 119.1° | 120.0° |
| C02 | O03 | C04 | C09 | 173.0° | 180.0° |
| O03 | C02 | C01 | H011 | 180.0° | 179.9° |
| O03 | C02 | C01 | H012 | 60.0° | 60.0° |
| O03 | C02 | C01 | H013 | 60.0° | 60.0° |
| O03 | C02 | H021 | H022 | 122.7° | 119.9° |
| C01 | C02 | O03 | C04 | 175.9° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 122.7° | 120.1° |
| O03 | C04 | C09 | C08 | 176.7° | 180.0° |
| O03 | C04 | C09 | C10 | 0.3° | 0.0° |
| C04 | O03 | C02 | H021 | 65.0° | 59.9° |
| C04 | O03 | C02 | H022 | 56.8° | 60.0° |
| C04 | C09 | C08 | C10 | 176.6° | 180.0° |
| C04 | C09 | C10 | C11 | 130.3° | 90.0° |
| C04 | C09 | C10 | C24 | 54.3° | 90.0° |
| C04 | C09 | C08 | H081 | 174.5° | 179.8° |
| C08 | C09 | C10 | C11 | 46.0° | 90.0° |
| C08 | C09 | C10 | C24 | 129.5° | 90.0° |
| C09 | C08 | C07 | H071 | 173.7° | 180.0° |
| C09 | C10 | C11 | C12 | 10.8° | 0.1° |
| C09 | C10 | C11 | C24 | 176.2° | 180.0° |
| C09 | C10 | C11 | N15 | 175.7° | 180.0° |
| C09 | C10 | C24 | C23 | 2.9° | 0.0° |
| C09 | C10 | C24 | C16 | 175.6° | 179.7° |
| C10 | C09 | C08 | H081 | 2.1° | 0.2° |
| O13 | C12 | C11 | O14 | 173.4° | 179.9° |
| O13 | C12 | C11 | C10 | 33.0° | 0.1° |
| O13 | C12 | C11 | N15 | 140.0° | 180.0° |
| O13 | C12 | O14 | H1 | 0.0° | 0.0° |
| C12 | C11 | C10 | N15 | 173.5° | 179.9° |
| C12 | C11 | C10 | C24 | 173.0° | 179.9° |
| C12 | C11 | N15 | C16 | 174.0° | 179.7° |
| C12 | C11 | N15 | H151 | 6.0° | 0.1° |
| C11 | C12 | O14 | H1 | 173.0° | 180.0° |
| O14 | C12 | C11 | C10 | 153.5° | 180.0° |
| O14 | C12 | C11 | N15 | 33.4° | 0.1° |
| C11 | C10 | C24 | C23 | 179.2° | 180.0° |
| C11 | C10 | C24 | C16 | 0.8° | 0.2° |
| C10 | C11 | N15 | C16 | 0.1° | 0.3° |
| C10 | C11 | N15 | H151 | 179.9° | 180.0° |
| C24 | C10 | C11 | N15 | 0.5° | 0.0° |
| C10 | C24 | C23 | C16 | 178.4° | 179.7° |
| C10 | C24 | C23 | C22 | 178.7° | 179.9° |
| C10 | C24 | C16 | N15 | 0.7° | 0.4° |
| C10 | C24 | C16 | C17 | 177.4° | 179.9° |
| C10 | C24 | C23 | H231 | 1.3° | 0.1° |
| C11 | N15 | C16 | C24 | 0.4° | 0.4° |
| C11 | N15 | C16 | H151 | 180.0° | 179.8° |
| C11 | N15 | C16 | C17 | 177.0° | 179.8° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C23 | C24 | C16 | N15 | 179.4° | 179.8° |
| C23 | C24 | C16 | C17 | 3.9° | 0.3° |
| C24 | C23 | C22 | C21 | 1.8° | 0.1° |
| C24 | C23 | C22 | H221 | 178.2° | 180.0° |
| C16 | C24 | C23 | C22 | 2.9° | 0.3° |
| C24 | C16 | N15 | C17 | 176.6° | 179.4° |
| C24 | C16 | C17 | C21 | 3.3° | 0.0° |
| C24 | C16 | C17 | C18 | 179.4° | 180.0° |
| C16 | C24 | C23 | H231 | 177.1° | 179.8° |
| C24 | C16 | N15 | H151 | 179.6° | 179.8° |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C23 | C22 | C21 | C17 | 1.4° | 0.2° |
| C23 | C22 | C21 | H211 | 178.7° | 179.9° |
| N15 | C16 | C17 | C21 | 179.3° | 179.4° |
| N15 | C16 | C17 | C18 | 3.4° | 0.6° |
| C16 | C17 | C21 | C22 | 1.9° | 0.3° |
| C16 | C17 | C21 | C18 | 177.4° | 180.0° |
| C16 | C17 | C18 | C19 | 98.7° | 120.0° |
| C16 | C17 | C18 | C20 | 134.6° | 120.0° |
| C16 | C17 | C18 | H181 | 16.5° | 0.0° |
| C16 | C17 | C21 | H211 | 178.1° | 180.0° |
| C17 | C16 | N15 | H151 | 3.1° | 0.4° |
| C22 | C21 | C17 | H211 | 180.0° | 179.7° |
| C22 | C21 | C17 | C18 | 179.3° | 179.7° |
| C21 | C22 | C23 | H231 | 178.2° | 179.9° |
| C21 | C17 | C18 | C19 | 84.2° | 60.0° |
| C21 | C17 | C18 | C20 | 42.4° | 60.0° |
| C21 | C17 | C18 | H181 | 160.6° | 180.0° |
| C17 | C21 | C22 | H221 | 178.6° | 179.7° |
| C17 | C18 | C19 | C20 | 127.4° | 120.0° |
| C17 | C18 | C19 | H181 | 115.3° | 120.0° |
| C17 | C18 | C20 | H181 | 118.1° | 120.0° |
| C17 | C18 | C19 | H193 | 180.0° | 60.0° |
| C17 | C18 | C19 | H191 | 60.0° | 60.1° |
| C17 | C18 | C19 | H192 | 60.0° | 180.0° |
| C17 | C18 | C20 | H202 | 180.0° | 60.0° |
| C17 | C18 | C20 | H203 | 60.0° | 60.0° |
| C17 | C18 | C20 | H201 | 60.0° | 180.0° |
| C18 | C17 | C21 | H211 | 0.8° | 0.1° |
| C19 | C18 | C20 | H181 | 117.2° | 120.0° |
| C18 | C19 | H193 | H191 | 120.0° | 120.1° |
| C18 | C19 | H193 | H192 | 120.0° | 119.9° |
| C18 | C19 | H191 | H192 | 120.0° | 119.9° |
| C19 | C18 | C20 | H202 | 55.4° | 60.0° |
| C19 | C18 | C20 | H203 | 64.7° | 180.0° |
| C19 | C18 | C20 | H201 | 175.3° | 60.1° |
| C20 | C18 | C19 | H193 | 52.6° | 180.0° |
| C20 | C18 | C19 | H191 | 172.6° | 59.9° |
| C20 | C18 | C19 | H192 | 67.4° | 60.0° |
| C18 | C20 | H202 | H203 | 120.0° | 120.0° |
| C18 | C20 | H202 | H201 | 120.0° | 120.0° |
| C18 | C20 | H203 | H201 | 119.9° | 120.0° |
| H181 | C18 | C19 | H193 | 64.7° | 60.0° |
| H181 | C18 | C19 | H191 | 55.3° | 179.9° |
| H181 | C18 | C19 | H192 | 175.3° | 60.0° |
| H181 | C18 | C20 | H202 | 61.8° | 180.0° |
| H181 | C18 | C20 | H203 | 178.1° | 60.0° |
| H181 | C18 | C20 | H201 | 58.1° | 59.9° |
| H193 | C19 | H191 | H192 | 120.0° | 120.0° |
| H202 | C20 | H203 | H201 | 120.0° | 120.0° |
| H211 | C21 | C22 | H221 | 1.4° | 0.0° |
| H221 | C22 | C23 | H231 | 1.9° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H011 | C01 | C02 | H021 | 60.9° | 60.0° |
| H011 | C01 | C02 | H022 | 60.9° | 60.0° |
| H012 | C01 | C02 | H021 | 179.1° | 60.0° |
| H012 | C01 | C02 | H022 | 59.1° | 180.0° |
| H013 | C01 | C02 | H021 | 59.1° | NaN° |
| H013 | C01 | C02 | H022 | 179.1° | 60.0° |
| H061 | C06 | C07 | H071 | 4.0° | 0.0° |
| H071 | C07 | C08 | H081 | 6.3° | 0.3° |
