32Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C02 | N03 | sing | 1.35Å | 1.37Å | |
| C02 | C22 | sing | 1.48Å | 1.51Å | |
| N03 | C04 | sing | 1.46Å | 1.47Å | |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | C07 | doub | 1.38Å | 1.45Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C07 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | O08 | sing | 1.36Å | 1.39Å | |
| C18 | N13 | sing | 1.47Å | 1.51Å | |
| C09 | O08 | sing | 1.43Å | 1.43Å | |
| C09 | C10 | sing | 1.53Å | 1.58Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| N13 | C14 | sing | 1.47Å | 1.53Å | |
| N13 | C12 | sing | 1.47Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.59Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 118.6° | 120.4° |
| O01 | C02 | C22 | 122.7° | 120.4° |
| N03 | C02 | C22 | 118.5° | 119.1° |
| C02 | N03 | C04 | 122.6° | 121.2° |
| C02 | N03 | H031 | 118.7° | 119.4° |
| C02 | C22 | C21 | 117.7° | 121.1° |
| C02 | C22 | C06 | 119.7° | 118.9° |
| N03 | C04 | C05 | 115.0° | 111.0° |
| C04 | N03 | H031 | 118.7° | 119.4° |
| N03 | C04 | H041 | 108.1° | 109.2° |
| N03 | C04 | H042 | 108.1° | 109.2° |
| C22 | C21 | C20 | 118.9° | 119.7° |
| C21 | C22 | C06 | 122.4° | 120.0° |
| C22 | C21 | H211 | 120.6° | 120.1° |
| C21 | C20 | C19 | 119.3° | 120.3° |
| C21 | C20 | H201 | 120.3° | 119.8° |
| C20 | C21 | H211 | 120.5° | 120.2° |
| C22 | C06 | C05 | 120.0° | 119.2° |
| C22 | C06 | C07 | 118.5° | 119.9° |
| C04 | C05 | C06 | 114.1° | 109.9° |
| C05 | C04 | H041 | 108.1° | 109.1° |
| C05 | C04 | H042 | 108.1° | 109.1° |
| C04 | C05 | H051 | 108.3° | 109.4° |
| C04 | C05 | H052 | 108.3° | 109.4° |
| C05 | C06 | C07 | 121.4° | 120.9° |
| C06 | C05 | H051 | 108.3° | 109.4° |
| C06 | C05 | H052 | 108.3° | 109.3° |
| C06 | C07 | C19 | 118.3° | 119.8° |
| C06 | C07 | O08 | 116.9° | 120.1° |
| C20 | C19 | C07 | 121.6° | 120.4° |
| C20 | C19 | H191 | 119.2° | 119.8° |
| C19 | C20 | H201 | 120.3° | 119.9° |
| C18 | C17 | C16 | 111.1° | 109.3° |
| C17 | C18 | N13 | 115.1° | 109.5° |
| C18 | C17 | H172 | 109.1° | 109.5° |
| C18 | C17 | H171 | 109.1° | 109.5° |
| C17 | C18 | H181 | 108.1° | 109.5° |
| C17 | C18 | H182 | 108.1° | 109.4° |
| C17 | C16 | C15 | 110.8° | 109.2° |
| C17 | C16 | H161 | 109.1° | 109.5° |
| C17 | C16 | H162 | 109.1° | 109.6° |
| C16 | C17 | H172 | 109.1° | 109.5° |
| C16 | C17 | H171 | 109.1° | 109.4° |
| C19 | C07 | O08 | 121.1° | 120.1° |
| C07 | C19 | H191 | 119.2° | 119.8° |
| C07 | O08 | C09 | 127.5° | 117.0° |
| C18 | N13 | C14 | 113.1° | 111.2° |
| C18 | N13 | C12 | 108.3° | 111.0° |
| N13 | C18 | H181 | 108.1° | 109.5° |
| N13 | C18 | H182 | 108.1° | 109.4° |
| O08 | C09 | C10 | 101.1° | 109.5° |
| O08 | C09 | H091 | 111.5° | 109.5° |
| O08 | C09 | H092 | 111.5° | 109.5° |
| C09 | C10 | C11 | 114.7° | 109.5° |
| C10 | C09 | H091 | 111.5° | 109.4° |
| C10 | C09 | H092 | 111.5° | 109.5° |
| C09 | C10 | H102 | 108.1° | 109.5° |
| C09 | C10 | H101 | 108.2° | 109.4° |
| C16 | C15 | C14 | 114.9° | 109.3° |
| C16 | C15 | H151 | 108.1° | 109.5° |
| C16 | C15 | H152 | 108.1° | 109.5° |
| C15 | C16 | H161 | 109.1° | 109.5° |
| C15 | C16 | H162 | 109.1° | 109.5° |
| C10 | C11 | C12 | 111.4° | 109.5° |
| C11 | C10 | H102 | 108.1° | 109.5° |
| C11 | C10 | H101 | 108.1° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C11 | C12 | N13 | 113.0° | 109.5° |
| C12 | C11 | H111 | 109.0° | 109.4° |
| C12 | C11 | H112 | 109.0° | 109.4° |
| C11 | C12 | H122 | 108.6° | 109.5° |
| C11 | C12 | H121 | 108.6° | 109.4° |
| C14 | N13 | C12 | 115.9° | 111.0° |
| N13 | C14 | C15 | 117.4° | 109.5° |
| N13 | C14 | H141 | 107.4° | 109.5° |
| N13 | C14 | H142 | 107.4° | 109.4° |
| N13 | C12 | H122 | 108.6° | 109.5° |
| N13 | C12 | H121 | 108.6° | 109.5° |
| C15 | C14 | H141 | 107.5° | 109.5° |
| C15 | C14 | H142 | 107.5° | 109.4° |
| C14 | C15 | H151 | 108.1° | 109.5° |
| C14 | C15 | H152 | 108.1° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.1° |
| H051 | C05 | H052 | 109.5° | 109.3° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C22 | 175.3° | 179.8° |
| O01 | C02 | N03 | C04 | 179.9° | 177.2° |
| O01 | C02 | C22 | C21 | 12.8° | 18.2° |
| O01 | C02 | C22 | C06 | 162.2° | 162.6° |
| O01 | C02 | N03 | H031 | 0.1° | 2.8° |
| C02 | N03 | C04 | H031 | 180.0° | 180.0° |
| N03 | C02 | C22 | C21 | 172.1° | 162.0° |
| N03 | C02 | C22 | C06 | 12.8° | 17.2° |
| C02 | N03 | C04 | C05 | 29.5° | 37.7° |
| C02 | N03 | C04 | H041 | 91.3° | 82.7° |
| C02 | N03 | C04 | H042 | 150.3° | 158.1° |
| C22 | C02 | N03 | C04 | 4.6° | 3.0° |
| C02 | C22 | C21 | C06 | 174.9° | 179.1° |
| C02 | C22 | C21 | C20 | 178.0° | 179.8° |
| C02 | C22 | C06 | C05 | 3.8° | 0.5° |
| C02 | C22 | C06 | C07 | 173.3° | 179.7° |
| C22 | C02 | N03 | H031 | 175.4° | 177.0° |
| C02 | C22 | C21 | H211 | 2.0° | 0.1° |
| N03 | C04 | C05 | H041 | 120.8° | 120.5° |
| N03 | C04 | C05 | H042 | 120.8° | 120.4° |
| N03 | C04 | C05 | C06 | 36.2° | 51.1° |
| N03 | C04 | H041 | H042 | 117.5° | 119.3° |
| N03 | C04 | C05 | H051 | 156.9° | 171.3° |
| N03 | C04 | C05 | H052 | 84.5° | 69.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C21 | C22 | C06 | C05 | 178.6° | 179.7° |
| C21 | C22 | C06 | C07 | 1.6° | 0.5° |
| C22 | C21 | C20 | C19 | 9.5° | 0.4° |
| C22 | C21 | C20 | H201 | 170.5° | 179.7° |
| C20 | C21 | C22 | C06 | 7.1° | 0.6° |
| C21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C21 | C20 | C19 | C07 | 3.5° | 0.0° |
| C21 | C20 | C19 | H191 | 176.5° | 179.9° |
| C22 | C06 | C05 | C04 | 20.6° | 34.2° |
| C22 | C06 | C05 | C07 | 176.9° | 179.8° |
| C22 | C06 | C07 | C19 | 7.5° | 0.2° |
| C22 | C06 | C07 | O08 | 166.2° | 179.7° |
| C22 | C06 | C05 | H051 | 141.3° | 154.3° |
| C22 | C06 | C05 | H052 | 100.1° | 85.9° |
| C06 | C22 | C21 | H211 | 172.9° | 179.2° |
| C04 | C05 | C06 | H051 | 120.7° | 120.1° |
| C04 | C05 | C06 | H052 | 120.7° | 120.1° |
| C04 | C05 | C06 | C07 | 162.5° | 146.1° |
| C05 | C04 | N03 | H031 | 150.5° | 142.3° |
| C05 | C04 | H041 | H042 | 117.5° | 119.2° |
| C04 | C05 | H051 | H052 | 117.9° | 119.8° |
| C05 | C06 | C07 | C19 | 175.5° | 180.0° |
| C05 | C06 | C07 | O08 | 16.8° | 0.0° |
| C06 | C05 | C04 | H041 | 84.6° | 69.3° |
| C06 | C05 | C04 | H042 | 157.0° | 171.5° |
| C06 | C05 | H051 | H052 | 117.9° | 119.7° |
| C06 | C07 | C19 | C20 | 5.1° | 0.1° |
| C06 | C07 | C19 | O08 | 157.7° | 179.9° |
| C06 | C07 | O08 | C09 | 77.0° | 180.0° |
| C07 | C06 | C05 | H051 | 41.8° | 25.9° |
| C07 | C06 | C05 | H052 | 76.9° | 93.8° |
| C06 | C07 | C19 | H191 | 174.9° | 180.0° |
| C20 | C19 | C07 | H191 | 180.0° | 180.0° |
| C20 | C19 | C07 | O08 | 162.8° | 180.0° |
| C19 | C20 | C21 | H211 | 170.5° | 179.5° |
| C18 | C17 | C16 | H172 | 120.3° | 120.0° |
| C18 | C17 | C16 | H171 | 120.2° | 119.9° |
| C17 | C18 | N13 | H181 | 120.8° | 120.0° |
| C17 | C18 | N13 | H182 | 120.8° | 119.9° |
| C18 | C17 | C16 | C15 | 56.1° | 57.6° |
| C17 | C18 | N13 | C14 | 16.4° | 61.7° |
| C17 | C18 | N13 | C12 | 146.3° | 174.2° |
| C18 | C17 | C16 | H161 | 176.4° | 62.2° |
| C18 | C17 | C16 | H162 | 64.1° | 177.5° |
| C18 | C17 | H172 | H171 | 119.3° | 120.1° |
| C17 | C18 | H181 | H182 | 117.5° | 119.9° |
| C16 | C17 | C18 | N13 | 62.2° | 59.2° |
| C17 | C16 | C15 | H161 | 120.2° | 119.9° |
| C17 | C16 | C15 | H162 | 120.2° | 120.0° |
| C17 | C16 | C15 | C14 | 10.0° | 57.7° |
| C17 | C16 | C15 | H151 | 110.8° | 177.6° |
| C17 | C16 | C15 | H152 | 130.8° | 62.3° |
| C17 | C16 | H161 | H162 | 119.4° | 120.3° |
| C16 | C17 | H172 | H171 | 119.3° | 120.0° |
| C16 | C17 | C18 | H181 | 58.6° | 179.2° |
| C16 | C17 | C18 | H182 | 176.9° | 60.8° |
| C19 | C07 | O08 | C09 | 125.0° | 0.0° |
| C07 | C19 | C20 | H201 | 176.5° | 179.9° |
| C07 | O08 | C09 | C10 | 163.5° | 180.0° |
| C07 | O08 | C09 | H091 | 44.9° | 60.0° |
| C07 | O08 | C09 | H092 | 77.8° | 60.0° |
| O08 | C07 | C19 | H191 | 17.2° | 0.0° |
| C18 | N13 | C12 | C11 | 57.4° | 65.8° |
| C18 | N13 | C14 | C12 | 125.9° | 124.1° |
| C18 | N13 | C14 | C15 | 30.2° | 61.8° |
| C18 | N13 | C12 | H122 | 63.2° | 54.3° |
| C18 | N13 | C12 | H121 | 177.9° | 174.2° |
| C18 | N13 | C14 | H141 | 151.3° | 58.3° |
| C18 | N13 | C14 | H142 | 91.0° | 178.3° |
| N13 | C18 | C17 | H172 | 58.0° | 179.1° |
| N13 | C18 | C17 | H171 | 177.5° | 60.7° |
| N13 | C18 | H181 | H182 | 117.5° | 120.0° |
| O08 | C09 | C10 | H091 | 118.7° | 120.0° |
| O08 | C09 | C10 | H092 | 118.6° | 120.0° |
| O08 | C09 | C10 | C11 | 148.9° | 180.0° |
| O08 | C09 | H091 | H092 | 123.9° | 120.0° |
| O08 | C09 | C10 | H102 | 90.3° | 60.0° |
| O08 | C09 | C10 | H101 | 28.1° | 60.0° |
| C09 | C10 | C11 | H102 | 120.8° | 120.0° |
| C09 | C10 | C11 | H101 | 120.8° | 120.0° |
| C09 | C10 | C11 | C12 | 121.4° | 180.0° |
| C10 | C09 | H091 | H092 | 123.9° | 120.0° |
| C09 | C10 | H102 | H101 | 117.6° | 120.0° |
| C09 | C10 | C11 | H111 | 1.2° | 60.0° |
| C09 | C10 | C11 | H112 | 118.3° | 60.0° |
| C16 | C15 | C14 | N13 | 33.8° | 59.2° |
| C16 | C15 | C14 | H151 | 120.8° | 119.9° |
| C16 | C15 | C14 | H152 | 120.8° | 119.9° |
| C16 | C15 | C14 | H141 | 154.9° | 60.9° |
| C16 | C15 | C14 | H142 | 87.3° | 179.2° |
| C16 | C15 | H151 | H152 | 117.5° | 120.1° |
| C15 | C16 | H161 | H162 | 119.4° | 120.1° |
| C15 | C16 | C17 | H172 | 64.1° | 177.6° |
| C15 | C16 | C17 | H171 | 176.4° | 62.3° |
| C10 | C11 | C12 | H111 | 120.3° | 120.0° |
| C10 | C11 | C12 | H112 | 120.3° | 120.0° |
| C10 | C11 | C12 | N13 | 73.7° | 180.0° |
| C11 | C10 | C09 | H091 | 30.2° | 60.0° |
| C11 | C10 | C09 | H092 | 92.5° | 60.0° |
| C11 | C10 | H102 | H101 | 117.6° | 120.0° |
| C10 | C11 | H111 | H112 | 119.2° | 120.0° |
| C10 | C11 | C12 | H122 | 165.8° | 60.0° |
| C10 | C11 | C12 | H121 | 46.8° | 60.0° |
| C11 | C12 | N13 | C14 | 174.3° | 170.0° |
| C11 | C12 | N13 | H122 | 120.5° | 120.0° |
| C11 | C12 | N13 | H121 | 120.6° | 120.0° |
| C12 | C11 | C10 | H102 | 117.8° | 60.0° |
| C12 | C11 | C10 | H101 | 0.7° | 60.0° |
| C12 | C11 | H111 | H112 | 119.1° | 119.9° |
| C11 | C12 | H122 | H121 | 118.4° | 120.0° |
| N13 | C14 | C15 | H141 | 121.1° | 120.1° |
| N13 | C14 | C15 | H142 | 121.2° | 119.9° |
| C14 | N13 | C12 | H122 | 65.1° | 69.9° |
| C14 | N13 | C12 | H121 | 53.8° | 50.0° |
| N13 | C14 | H141 | H142 | 116.4° | 119.9° |
| N13 | C14 | C15 | H151 | 154.6° | 179.1° |
| N13 | C14 | C15 | H152 | 87.0° | 60.7° |
| C14 | N13 | C18 | H181 | 104.4° | 178.2° |
| C14 | N13 | C18 | H182 | 137.2° | 58.2° |
| C12 | N13 | C14 | C15 | 95.7° | 174.2° |
| N13 | C12 | C11 | H111 | 46.6° | 60.0° |
| N13 | C12 | C11 | H112 | 166.0° | 60.0° |
| N13 | C12 | H122 | H121 | 118.4° | 120.0° |
| C12 | N13 | C14 | H141 | 25.4° | 65.8° |
| C12 | N13 | C14 | H142 | 143.1° | 54.2° |
| C12 | N13 | C18 | H181 | 25.5° | 54.1° |
| C12 | N13 | C18 | H182 | 92.9° | 65.9° |
| C15 | C14 | H141 | H142 | 116.4° | 120.0° |
| C14 | C15 | H151 | H152 | 117.6° | 120.1° |
| C14 | C15 | C16 | H161 | 130.1° | 62.2° |
| C14 | C15 | C16 | H162 | 110.3° | 177.6° |
| H031 | N03 | C04 | H041 | 88.7° | 97.3° |
| H031 | N03 | C04 | H042 | 29.7° | 21.9° |
| H041 | C04 | C05 | H051 | 36.1° | 50.8° |
| H041 | C04 | C05 | H052 | 154.7° | 170.6° |
| H042 | C04 | C05 | H051 | 82.3° | 68.3° |
| H042 | C04 | C05 | H052 | 36.3° | 51.4° |
| H091 | C09 | C10 | H102 | 151.0° | 180.0° |
| H091 | C09 | C10 | H101 | 90.6° | 60.0° |
| H092 | C09 | C10 | H102 | 28.3° | 60.0° |
| H092 | C09 | C10 | H101 | 146.7° | 180.0° |
| H102 | C10 | C11 | H111 | 122.0° | 180.0° |
| H102 | C10 | C11 | H112 | 2.5° | 60.0° |
| H101 | C10 | C11 | H111 | 119.6° | 60.0° |
| H101 | C10 | C11 | H112 | 120.9° | 180.0° |
| H111 | C11 | C12 | H122 | 73.9° | 180.0° |
| H111 | C11 | C12 | H121 | 167.1° | 60.1° |
| H112 | C11 | C12 | H122 | 45.5° | 60.0° |
| H112 | C11 | C12 | H121 | 73.4° | 180.0° |
| H141 | C14 | C15 | H151 | 84.2° | 59.1° |
| H141 | C14 | C15 | H152 | 34.2° | 179.2° |
| H142 | C14 | C15 | H151 | 33.5° | 60.9° |
| H142 | C14 | C15 | H152 | 151.9° | 59.2° |
| H151 | C15 | C16 | H161 | 9.3° | 57.7° |
| H151 | C15 | C16 | H162 | 129.0° | 62.4° |
| H152 | C15 | C16 | H161 | 109.0° | 177.8° |
| H152 | C15 | C16 | H162 | 10.6° | 57.7° |
| H161 | C16 | C17 | H172 | 56.1° | 57.7° |
| H161 | C16 | C17 | H171 | 63.4° | 177.8° |
| H162 | C16 | C17 | H172 | 175.7° | 62.5° |
| H162 | C16 | C17 | H171 | 56.2° | 57.6° |
| H172 | C17 | C18 | H181 | 178.9° | 60.8° |
| H172 | C17 | C18 | H182 | 62.8° | 59.2° |
| H171 | C17 | C18 | H181 | 61.6° | 59.3° |
| H171 | C17 | C18 | H182 | 56.7° | 179.3° |
| H191 | C19 | C20 | H201 | 3.5° | 0.0° |
| H201 | C20 | C21 | H211 | 9.5° | 0.4° |
