A1JJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C02 | sing | 1.47Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C13 | C01 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.37Å | 1.43Å | Aromatic |
| C17 | N16 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.45Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.45Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.46Å | Aromatic |
| N03 | C12 | sing | 1.47Å | 1.52Å | |
| C06 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C22 | sing | 1.46Å | 1.51Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N03 | C04 | 106.2° | 111.0° |
| N03 | C02 | C01 | 111.6° | 109.5° |
| C02 | N03 | C12 | 105.8° | 111.0° |
| N03 | C02 | H021 | 108.9° | 109.5° |
| N03 | C02 | H022 | 109.0° | 109.5° |
| N03 | C04 | C05 | 108.2° | 108.5° |
| C04 | N03 | C12 | 113.5° | 110.3° |
| N03 | C04 | H041 | 109.8° | 109.7° |
| N03 | C04 | H042 | 109.8° | 109.6° |
| C04 | C05 | C06 | 112.0° | 110.0° |
| C05 | C04 | H041 | 109.8° | 109.6° |
| C05 | C04 | H042 | 109.8° | 109.8° |
| C04 | C05 | H051 | 108.8° | 109.4° |
| C04 | C05 | H052 | 108.9° | 109.4° |
| C05 | C06 | C07 | 121.0° | 118.5° |
| C05 | C06 | C11 | 118.0° | 121.7° |
| C06 | C05 | H051 | 108.9° | 109.4° |
| C06 | C05 | H052 | 108.8° | 109.3° |
| C06 | C07 | C08 | 120.5° | 120.4° |
| C07 | C06 | C11 | 121.0° | 119.8° |
| C06 | C07 | H071 | 119.7° | 119.8° |
| C07 | C08 | C09 | 119.5° | 119.8° |
| C08 | C07 | H071 | 119.7° | 119.8° |
| C07 | C08 | H081 | 120.3° | 120.1° |
| C08 | C09 | C10 | 118.7° | 119.8° |
| C09 | C08 | H081 | 120.2° | 120.0° |
| C08 | C09 | H091 | 120.7° | 120.0° |
| C09 | C10 | C11 | 122.5° | 120.4° |
| C09 | C10 | H101 | 118.8° | 119.8° |
| C10 | C09 | H091 | 120.6° | 120.1° |
| C10 | C11 | C12 | 123.1° | 118.4° |
| C10 | C11 | C06 | 117.8° | 119.7° |
| C11 | C10 | H101 | 118.8° | 119.8° |
| C11 | C12 | N03 | 119.2° | 110.5° |
| C12 | C11 | C06 | 119.0° | 121.9° |
| C11 | C12 | H121 | 107.0° | 109.2° |
| C11 | C12 | H122 | 106.9° | 109.3° |
| C02 | C01 | C13 | 115.3° | 109.4° |
| C02 | C01 | H011 | 108.0° | 109.5° |
| C02 | C01 | H012 | 108.0° | 109.5° |
| C01 | C02 | H021 | 108.9° | 109.5° |
| C01 | C02 | H022 | 108.9° | 109.5° |
| C01 | C13 | C14 | 118.4° | 109.5° |
| C01 | C13 | H131 | 107.2° | 109.5° |
| C01 | C13 | H132 | 107.2° | 109.5° |
| C13 | C01 | H011 | 108.0° | 109.5° |
| C13 | C01 | H012 | 108.0° | 109.5° |
| C13 | C14 | C15 | 126.3° | 126.5° |
| C13 | C14 | C22 | 127.8° | 126.5° |
| C14 | C13 | H131 | 107.2° | 109.5° |
| C14 | C13 | H132 | 107.2° | 109.5° |
| C14 | C15 | N16 | 110.3° | 109.9° |
| C15 | C14 | C22 | 105.9° | 107.0° |
| C14 | C15 | H151 | 124.8° | 125.0° |
| C15 | N16 | C17 | 108.7° | 109.9° |
| N16 | C15 | H151 | 124.8° | 125.0° |
| C15 | N16 | H161 | 125.7° | 125.0° |
| N16 | C17 | C18 | 132.0° | 133.5° |
| N16 | C17 | C22 | 107.9° | 107.2° |
| C17 | N16 | H161 | 125.7° | 125.1° |
| C17 | C18 | C19 | 121.4° | 119.8° |
| C18 | C17 | C22 | 120.0° | 119.3° |
| C17 | C18 | H181 | 119.3° | 120.1° |
| C18 | C19 | C20 | 120.1° | 120.6° |
| C19 | C18 | H181 | 119.3° | 120.1° |
| C18 | C19 | H191 | 119.9° | 119.7° |
| C19 | C20 | C21 | 118.6° | 120.5° |
| C19 | C20 | H201 | 120.7° | 119.7° |
| C20 | C19 | H191 | 119.9° | 119.6° |
| C20 | C21 | C22 | 122.6° | 119.7° |
| C21 | C20 | H201 | 120.7° | 119.7° |
| C20 | C21 | H211 | 118.7° | 120.2° |
| C21 | C22 | C14 | 135.6° | 134.0° |
| C21 | C22 | C17 | 117.2° | 120.0° |
| C22 | C21 | H211 | 118.7° | 120.1° |
| N03 | C12 | H121 | 106.9° | 109.3° |
| N03 | C12 | H122 | 107.0° | 109.3° |
| C14 | C22 | C17 | 107.2° | 106.0° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.7° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N03 | C04 | C12 | 115.8° | 123.5° |
| C02 | N03 | C04 | C05 | 163.5° | 165.3° |
| C02 | N03 | C12 | C11 | 126.3° | 175.9° |
| N03 | C02 | C01 | H021 | 120.3° | 120.0° |
| N03 | C02 | C01 | H022 | 120.3° | 120.0° |
| N03 | C02 | C01 | C13 | 127.3° | 180.0° |
| N03 | C02 | C01 | H011 | 111.8° | 60.0° |
| N03 | C02 | C01 | H012 | 6.5° | 60.0° |
| N03 | C02 | H021 | H022 | 119.0° | 120.0° |
| C02 | N03 | C04 | H041 | 43.7° | 45.6° |
| C02 | N03 | C04 | H042 | 76.7° | 74.8° |
| C02 | N03 | C12 | H121 | 4.9° | 55.8° |
| C02 | N03 | C12 | H122 | 112.4° | 63.8° |
| N03 | C04 | C05 | H041 | 119.8° | 119.7° |
| N03 | C04 | C05 | H042 | 119.8° | 119.7° |
| N03 | C04 | C05 | C06 | 63.1° | 50.4° |
| C04 | N03 | C12 | C11 | 10.2° | 52.5° |
| C04 | N03 | C02 | C01 | 4.4° | 170.0° |
| C04 | N03 | C02 | H021 | 124.7° | 70.0° |
| C04 | N03 | C02 | H022 | 115.9° | 50.0° |
| N03 | C04 | H041 | H042 | 120.6° | 120.4° |
| N03 | C04 | C05 | H051 | 176.6° | 170.6° |
| N03 | C04 | C05 | H052 | 57.3° | 69.6° |
| C04 | N03 | C12 | H121 | 111.2° | 67.7° |
| C04 | N03 | C12 | H122 | 131.6° | 172.7° |
| C04 | C05 | C06 | H051 | 120.4° | 120.1° |
| C04 | C05 | C06 | H052 | 120.4° | 120.1° |
| C04 | C05 | C06 | C07 | 140.9° | 163.0° |
| C05 | C04 | N03 | C12 | 47.7° | 71.2° |
| C04 | C05 | C06 | C11 | 39.0° | 17.0° |
| C05 | C04 | H041 | H042 | 120.6° | 120.6° |
| C04 | C05 | H051 | H052 | 118.9° | 119.8° |
| C05 | C06 | C07 | C11 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 179.5° | 179.5° |
| C05 | C06 | C11 | C10 | 180.0° | 179.7° |
| C05 | C06 | C11 | C12 | 1.0° | 0.6° |
| C06 | C05 | C04 | H041 | 56.8° | 170.1° |
| C06 | C05 | C04 | H042 | 177.1° | 69.3° |
| C06 | C05 | H051 | H052 | 118.8° | 119.7° |
| C05 | C06 | C07 | H071 | 0.5° | 0.2° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C06 | C07 | C08 | C09 | 0.5° | 0.6° |
| C07 | C06 | C11 | C10 | 0.1° | 0.3° |
| C07 | C06 | C11 | C12 | 179.1° | 179.4° |
| C07 | C06 | C05 | H051 | 20.5° | 42.8° |
| C07 | C06 | C05 | H052 | 98.7° | 76.9° |
| C06 | C07 | C08 | H081 | 179.5° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C06 | C11 | 0.4° | 0.5° |
| C07 | C08 | C09 | H091 | 179.9° | 179.6° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.4° | 0.3° |
| C08 | C09 | C10 | H101 | 179.6° | 180.0° |
| C09 | C08 | C07 | H071 | 179.5° | 179.8° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 179.4° | 179.5° |
| C09 | C10 | C11 | C06 | 0.5° | 0.2° |
| C10 | C09 | C08 | H081 | 179.9° | 179.9° |
| C10 | C11 | C12 | C06 | 178.9° | 179.7° |
| C10 | C11 | C12 | N03 | 165.3° | 162.7° |
| C11 | C10 | C09 | H091 | 179.6° | 179.7° |
| C10 | C11 | C12 | H121 | 43.9° | 77.1° |
| C10 | C11 | C12 | H122 | 73.3° | 42.5° |
| C11 | C12 | N03 | H121 | 121.4° | 120.2° |
| C11 | C12 | N03 | H122 | 121.4° | 120.3° |
| C12 | C11 | C10 | H101 | 0.6° | 0.2° |
| C11 | C12 | H121 | H122 | 115.5° | 119.5° |
| C02 | C01 | C13 | H011 | 120.9° | 120.0° |
| C02 | C01 | C13 | H012 | 120.8° | 120.0° |
| C02 | C01 | C13 | C14 | 51.1° | 180.0° |
| C01 | C02 | N03 | C12 | 116.5° | 66.9° |
| C02 | C01 | C13 | H131 | 172.3° | 60.0° |
| C02 | C01 | C13 | H132 | 70.2° | 60.0° |
| C02 | C01 | H011 | H012 | 117.3° | 120.0° |
| C01 | C02 | H021 | H022 | 119.0° | 120.0° |
| C01 | C13 | C14 | H131 | 121.3° | 120.0° |
| C01 | C13 | C14 | H132 | 121.3° | 120.0° |
| C01 | C13 | C14 | C15 | 61.4° | 95.0° |
| C01 | C13 | C14 | C22 | 118.4° | 85.0° |
| C01 | C13 | H131 | H132 | 116.0° | 120.0° |
| C13 | C01 | H011 | H012 | 117.4° | 120.1° |
| C13 | C01 | C02 | H021 | 7.0° | 60.0° |
| C13 | C01 | C02 | H022 | 112.3° | 60.0° |
| C13 | C14 | C15 | C22 | 179.8° | 180.0° |
| C13 | C14 | C15 | N16 | 180.0° | 179.8° |
| C13 | C14 | C22 | C21 | 0.2° | 0.1° |
| C13 | C14 | C22 | C17 | 179.8° | 179.6° |
| C14 | C13 | H131 | H132 | 116.0° | 120.0° |
| C13 | C14 | C15 | H151 | 0.0° | 0.0° |
| C14 | C13 | C01 | H011 | 69.8° | 60.0° |
| C14 | C13 | C01 | H012 | 171.9° | 60.0° |
| C14 | C15 | N16 | H151 | 180.0° | 179.8° |
| C14 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C22 | C21 | 180.0° | 179.9° |
| C15 | C14 | C22 | C17 | 0.4° | 0.4° |
| C15 | C14 | C13 | H131 | 59.9° | 145.0° |
| C15 | C14 | C13 | H132 | 177.4° | 25.0° |
| C14 | C15 | N16 | H161 | 179.9° | 179.7° |
| C15 | N16 | C17 | H161 | 180.0° | 179.7° |
| C15 | N16 | C17 | C18 | 179.5° | 180.0° |
| N16 | C15 | C14 | C22 | 0.2° | 0.2° |
| C15 | N16 | C17 | C22 | 0.4° | 0.3° |
| N16 | C17 | C18 | C22 | 179.1° | 179.7° |
| N16 | C17 | C18 | C19 | 179.6° | 180.0° |
| N16 | C17 | C22 | C21 | 179.8° | 180.0° |
| N16 | C17 | C22 | C14 | 0.5° | 0.4° |
| C17 | N16 | C15 | H151 | 179.9° | 179.7° |
| N16 | C17 | C18 | H181 | 0.4° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C22 | C21 | 0.5° | 0.2° |
| C18 | C17 | C22 | C14 | 179.8° | 179.8° |
| C17 | C18 | C19 | H191 | 180.0° | 179.6° |
| C18 | C17 | N16 | H161 | 0.5° | 0.3° |
| C18 | C19 | C20 | H191 | 180.0° | 179.6° |
| C18 | C19 | C20 | C21 | 0.5° | 0.4° |
| C19 | C18 | C17 | C22 | 0.6° | 0.3° |
| C18 | C19 | C20 | H201 | 179.4° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.6° |
| C19 | C20 | C21 | C22 | 0.6° | 0.4° |
| C19 | C20 | C21 | H211 | 179.4° | 180.0° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.6° |
| C20 | C21 | C22 | C14 | 179.6° | 179.4° |
| C20 | C21 | C22 | C17 | 0.0° | 0.1° |
| C21 | C20 | C19 | H191 | 179.4° | 180.0° |
| C21 | C22 | C14 | C17 | 179.6° | 179.5° |
| C22 | C21 | C20 | H201 | 179.4° | 180.0° |
| N03 | C12 | C11 | C06 | 15.8° | 17.6° |
| C12 | N03 | C02 | H021 | 3.8° | 53.0° |
| C12 | N03 | C02 | H022 | 123.2° | 173.1° |
| C12 | N03 | C04 | H041 | 72.1° | 169.1° |
| C12 | N03 | C04 | H042 | 167.5° | 48.6° |
| N03 | C12 | H121 | H122 | 115.6° | 119.5° |
| C06 | C11 | C10 | H101 | 179.5° | 179.9° |
| C11 | C06 | C05 | H051 | 159.4° | 137.2° |
| C11 | C06 | C05 | H052 | 81.4° | 103.1° |
| C11 | C06 | C07 | H071 | 179.6° | 179.8° |
| C06 | C11 | C12 | H121 | 137.2° | 102.6° |
| C06 | C11 | C12 | H122 | 105.6° | 137.8° |
| C22 | C14 | C13 | H131 | 120.4° | 35.0° |
| C22 | C14 | C13 | H132 | 2.9° | 155.0° |
| C22 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C22 | C21 | H211 | 0.4° | 0.2° |
| C17 | C22 | C21 | H211 | 180.0° | 179.7° |
| C22 | C17 | C18 | H181 | 179.4° | 179.7° |
| C22 | C17 | N16 | H161 | 179.6° | 180.0° |
| H101 | C10 | C09 | H091 | 0.4° | 0.1° |
| H131 | C13 | C01 | H011 | 51.4° | 60.0° |
| H131 | C13 | C01 | H012 | 66.9° | 180.0° |
| H132 | C13 | C01 | H011 | 168.9° | NaN° |
| H132 | C13 | C01 | H012 | 50.6° | 59.9° |
| H151 | C15 | N16 | H161 | 0.1° | 0.1° |
| H201 | C20 | C21 | H211 | 0.6° | 0.4° |
| H201 | C20 | C19 | H191 | 0.6° | 0.4° |
| H011 | C01 | C02 | H021 | 127.9° | 180.0° |
| H011 | C01 | C02 | H022 | 8.5° | 60.0° |
| H012 | C01 | C02 | H021 | 113.8° | 60.0° |
| H012 | C01 | C02 | H022 | 126.8° | 180.0° |
| H041 | C04 | C05 | H051 | 63.6° | 69.7° |
| H041 | C04 | C05 | H052 | 177.1° | 50.1° |
| H042 | C04 | C05 | H051 | 56.7° | 50.9° |
| H042 | C04 | C05 | H052 | 62.5° | 170.6° |
| H071 | C07 | C08 | H081 | 0.5° | 0.4° |
| H081 | C08 | C09 | H091 | 0.2° | 0.2° |
| H181 | C18 | C19 | H191 | 0.0° | 0.4° |
