DZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | sing | 1.36Å | 1.36Å | |
| O16 | C15 | sing | 1.36Å | 1.38Å | |
| C13 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.35Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.36Å | |
| C17 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C02 | sing | 1.48Å | 1.51Å | |
| O01 | C02 | doub | 1.22Å | 1.14Å | |
| C02 | N03 | sing | 1.35Å | 1.42Å | |
| N03 | N04 | sing | 1.40Å | 1.36Å | |
| N04 | C05 | doub | 1.30Å | 1.21Å | |
| C05 | C06 | sing | 1.47Å | 1.50Å | |
| N10 | C06 | sing | 1.37Å | 1.31Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.26Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.35Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å | |
| O18 | H181 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | C15 | 120.8° | 120.0° |
| O14 | C13 | C12 | 121.6° | 119.9° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| O16 | C15 | C13 | 120.0° | 119.9° |
| O16 | C15 | C17 | 119.0° | 119.9° |
| C15 | O16 | H161 | 109.5° | 114.0° |
| C15 | C13 | C12 | 117.6° | 120.1° |
| C13 | C15 | C17 | 121.0° | 120.1° |
| C13 | C12 | C11 | 121.6° | 119.9° |
| C13 | C12 | H121 | 119.2° | 120.0° |
| C15 | C17 | O18 | 116.4° | 120.0° |
| C15 | C17 | C19 | 121.4° | 120.1° |
| C12 | C11 | C19 | 120.7° | 119.9° |
| C12 | C11 | C02 | 120.0° | 120.1° |
| C11 | C12 | H121 | 119.2° | 120.0° |
| O18 | C17 | C19 | 122.2° | 120.0° |
| C17 | O18 | H181 | 109.5° | 114.0° |
| C17 | C19 | C11 | 117.6° | 119.9° |
| C17 | C19 | H191 | 121.2° | 120.0° |
| C19 | C11 | C02 | 119.2° | 120.0° |
| C11 | C19 | H191 | 121.2° | 120.0° |
| C11 | C02 | O01 | 123.2° | 120.0° |
| C11 | C02 | N03 | 116.3° | 120.0° |
| O01 | C02 | N03 | 120.4° | 120.0° |
| C02 | N03 | N04 | 119.4° | 120.0° |
| C02 | N03 | H031 | 120.3° | 120.1° |
| N03 | N04 | C05 | 118.7° | 120.0° |
| N04 | N03 | H031 | 120.3° | 120.0° |
| N04 | C05 | C06 | 115.7° | 120.0° |
| N04 | C05 | H051 | 122.2° | 120.0° |
| C05 | C06 | N10 | 122.9° | 126.2° |
| C05 | C06 | C07 | 126.0° | 126.2° |
| C06 | C05 | H051 | 122.1° | 120.0° |
| C06 | N10 | C09 | 108.7° | 108.6° |
| N10 | C06 | C07 | 111.0° | 107.6° |
| C06 | N10 | H101 | 125.6° | 125.7° |
| N10 | C09 | C08 | 108.7° | 108.8° |
| N10 | C09 | H091 | 125.6° | 125.6° |
| C09 | N10 | H101 | 125.6° | 125.7° |
| C06 | C07 | C08 | 103.7° | 107.2° |
| C06 | C07 | H071 | 128.1° | 126.4° |
| C09 | C08 | C07 | 107.8° | 107.8° |
| C09 | C08 | H081 | 126.1° | 126.1° |
| C08 | C09 | H091 | 125.6° | 125.6° |
| C08 | C07 | H071 | 128.2° | 126.4° |
| C07 | C08 | H081 | 126.1° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C15 | O16 | 2.0° | 0.0° |
| O14 | C13 | C15 | C12 | 177.3° | 180.0° |
| O14 | C13 | C15 | C17 | 178.9° | 180.0° |
| O14 | C13 | C12 | C11 | 178.9° | 180.0° |
| O14 | C13 | C12 | H121 | 1.1° | 0.1° |
| O16 | C15 | C13 | C17 | 179.1° | 180.0° |
| O16 | C15 | C13 | C12 | 179.2° | 180.0° |
| O16 | C15 | C17 | O18 | 0.3° | 0.1° |
| O16 | C15 | C17 | C19 | 178.5° | 180.0° |
| C15 | C13 | C12 | C11 | 1.7° | 0.0° |
| C13 | C15 | C17 | O18 | 178.8° | 179.9° |
| C13 | C15 | C17 | C19 | 0.7° | 0.0° |
| C15 | C13 | C12 | H121 | 178.3° | 179.9° |
| C15 | C13 | O14 | H141 | 180.0° | 90.0° |
| C13 | C15 | O16 | H161 | 180.0° | 90.0° |
| C12 | C13 | C15 | C17 | 1.6° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | C19 | 0.6° | 0.1° |
| C13 | C12 | C11 | C02 | 178.1° | 179.7° |
| C12 | C13 | O14 | H141 | 2.9° | 90.0° |
| C15 | C17 | O18 | C19 | 178.1° | 179.9° |
| C15 | C17 | C19 | C11 | 2.9° | 0.1° |
| C15 | C17 | C19 | H191 | 177.1° | 179.7° |
| C17 | C15 | O16 | H161 | 0.9° | 90.0° |
| C15 | C17 | O18 | H181 | 180.0° | 90.1° |
| C12 | C11 | C19 | C17 | 2.8° | 0.1° |
| C12 | C11 | C19 | C02 | 177.6° | 179.8° |
| C12 | C11 | C02 | O01 | 23.1° | 179.7° |
| C12 | C11 | C02 | N03 | 158.9° | 0.2° |
| C12 | C11 | C19 | H191 | 177.1° | 179.8° |
| O18 | C17 | C19 | C11 | 179.1° | 179.9° |
| O18 | C17 | C19 | H191 | 0.9° | 0.2° |
| C17 | C19 | C11 | H191 | 180.0° | 179.7° |
| C17 | C19 | C11 | C02 | 179.6° | 179.7° |
| C19 | C17 | O18 | H181 | 1.9° | 90.0° |
| C19 | C11 | C02 | O01 | 154.5° | 0.1° |
| C19 | C11 | C02 | N03 | 23.5° | 180.0° |
| C19 | C11 | C12 | H121 | 179.4° | 180.0° |
| C11 | C02 | O01 | N03 | 177.9° | 179.9° |
| C11 | C02 | N03 | N04 | 176.4° | 180.0° |
| C02 | C11 | C12 | H121 | 1.9° | 0.2° |
| C02 | C11 | C19 | H191 | 0.5° | 0.0° |
| C11 | C02 | N03 | H031 | 3.6° | 0.1° |
| O01 | C02 | N03 | N04 | 1.7° | 0.1° |
| O01 | C02 | N03 | H031 | 178.3° | 180.0° |
| C02 | N03 | N04 | H031 | 180.0° | 179.9° |
| C02 | N03 | N04 | C05 | 153.0° | 180.0° |
| N03 | N04 | C05 | C06 | 177.3° | 180.0° |
| N03 | N04 | C05 | H051 | 2.6° | 0.1° |
| N04 | C05 | C06 | H051 | 180.0° | 179.9° |
| N04 | C05 | C06 | N10 | 21.3° | 0.4° |
| N04 | C05 | C06 | C07 | 160.9° | 180.0° |
| C05 | N04 | N03 | H031 | 27.0° | 0.1° |
| C05 | C06 | N10 | C07 | 178.0° | 179.7° |
| C05 | C06 | N10 | C09 | 178.6° | 179.9° |
| C05 | C06 | C07 | C08 | 178.3° | 180.0° |
| C05 | C06 | C07 | H071 | 1.8° | 0.0° |
| C05 | C06 | N10 | H101 | 1.5° | 0.1° |
| C06 | N10 | C09 | H101 | 180.0° | 179.8° |
| C06 | N10 | C09 | C08 | 0.5° | 0.5° |
| N10 | C06 | C07 | C08 | 0.3° | 0.3° |
| N10 | C06 | C05 | H051 | 158.7° | 179.7° |
| N10 | C06 | C07 | H071 | 179.7° | 179.7° |
| C06 | N10 | C09 | H091 | 179.5° | 179.8° |
| C09 | N10 | C06 | C07 | 0.5° | 0.5° |
| N10 | C09 | C08 | H091 | 180.0° | 179.7° |
| N10 | C09 | C08 | C07 | 0.4° | 0.3° |
| N10 | C09 | C08 | H081 | 179.6° | 179.7° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 19.1° | 0.1° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C06 | N10 | H101 | 179.5° | 179.8° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | H071 | 180.0° | 180.0° |
| C08 | C09 | N10 | H101 | 179.5° | 179.8° |
| C07 | C08 | C09 | H091 | 179.7° | 180.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 0.3° | 0.0° |
| H091 | C09 | N10 | H101 | 0.5° | 0.0° |
