I6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.20Å | |
| C02 | C03 | sing | 1.48Å | 1.52Å | |
| C03 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | N07 | sing | 1.31Å | 1.34Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N07 | C08 | doub | 1.33Å | 1.33Å | Aromatic |
| C05 | C08 | sing | 1.39Å | 1.35Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.51Å | |
| C09 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.31Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.55Å | |
| C13 | O17 | doub | 1.21Å | 1.17Å | |
| C13 | O14 | sing | 1.35Å | 1.42Å | |
| O14 | C15 | sing | 1.45Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C02 | OXT | sing | 1.35Å | 29.13Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 122.7° | 120.0° |
| O01 | C02 | OXT | 49.8° | 120.0° |
| C02 | C03 | C06 | 127.3° | 120.5° |
| C02 | C03 | C04 | 112.3° | 120.5° |
| C03 | C02 | OXT | 154.2° | 120.0° |
| C06 | C03 | C04 | 120.4° | 119.0° |
| C03 | C06 | N07 | 119.1° | 120.7° |
| C03 | C06 | H061 | 120.5° | 119.6° |
| C03 | C04 | C05 | 118.3° | 118.4° |
| C03 | C04 | H041 | 120.8° | 120.8° |
| C06 | N07 | C08 | 120.6° | 121.8° |
| N07 | C06 | H061 | 120.5° | 119.7° |
| C04 | C05 | C08 | 118.7° | 119.2° |
| C04 | C05 | H051 | 120.7° | 120.4° |
| C05 | C04 | H041 | 120.9° | 120.8° |
| N07 | C08 | C05 | 122.9° | 120.9° |
| N07 | C08 | C09 | 120.2° | 119.6° |
| C05 | C08 | C09 | 116.9° | 119.6° |
| C08 | C05 | H051 | 120.7° | 120.4° |
| C08 | C09 | C19 | 119.4° | 119.6° |
| C08 | C09 | N10 | 119.1° | 119.6° |
| C19 | C09 | N10 | 121.4° | 120.9° |
| C09 | C19 | C18 | 118.5° | 119.2° |
| C09 | C19 | H191 | 120.7° | 120.4° |
| C09 | N10 | C11 | 122.1° | 121.8° |
| C19 | C18 | C12 | 118.0° | 118.4° |
| C19 | C18 | H181 | 121.0° | 120.7° |
| C18 | C19 | H191 | 120.8° | 120.4° |
| N10 | C11 | C12 | 119.4° | 120.7° |
| N10 | C11 | H111 | 120.3° | 119.7° |
| C18 | C12 | C11 | 120.6° | 119.1° |
| C18 | C12 | C13 | 120.0° | 120.5° |
| C12 | C18 | H181 | 121.0° | 120.9° |
| C11 | C12 | C13 | 119.4° | 120.5° |
| C12 | C11 | H111 | 120.3° | 119.7° |
| C12 | C13 | O17 | 121.1° | 120.0° |
| C12 | C13 | O14 | 117.3° | 120.0° |
| O17 | C13 | O14 | 121.6° | 120.0° |
| C13 | O14 | C15 | 112.7° | 117.0° |
| O14 | C15 | C16 | 108.2° | 109.5° |
| O14 | C15 | H152 | 109.8° | 109.5° |
| O14 | C15 | H151 | 109.8° | 109.5° |
| C16 | C15 | H152 | 109.8° | 109.5° |
| C16 | C15 | H151 | 109.8° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H163 | 109.4° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.4° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.4° | 109.5° |
| H163 | C16 | H161 | 109.5° | 109.5° |
| C02 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | OXT | 64.2° | 180.0° |
| O01 | C02 | C03 | C06 | 157.2° | 180.0° |
| O01 | C02 | C03 | C04 | 20.4° | 0.7° |
| O01 | C02 | OXT | HXT | 90.0° | 0.0° |
| C02 | C03 | C06 | C04 | 177.5° | 179.3° |
| C02 | C03 | C06 | N07 | 177.2° | 180.0° |
| C02 | C03 | C04 | C05 | 178.2° | 179.7° |
| C02 | C03 | C04 | H041 | 1.8° | 0.2° |
| C02 | C03 | C06 | H061 | 2.8° | 0.1° |
| C03 | C02 | OXT | HXT | 90.0° | 180.0° |
| C03 | C06 | N07 | H061 | 180.0° | 179.9° |
| C06 | C03 | C04 | C05 | 0.3° | 0.4° |
| C03 | C06 | N07 | C08 | 0.7° | 0.4° |
| C06 | C03 | C04 | H041 | 179.7° | 179.6° |
| C06 | C03 | C02 | OXT | 93.0° | 0.0° |
| C04 | C03 | C06 | N07 | 0.3° | 0.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C08 | 0.6° | 0.0° |
| C03 | C04 | C05 | H051 | 179.4° | 179.7° |
| C04 | C03 | C06 | H061 | 179.7° | 179.3° |
| C04 | C03 | C02 | OXT | 84.7° | 179.3° |
| C06 | N07 | C08 | C05 | 0.4° | 0.0° |
| C06 | N07 | C08 | C09 | 179.8° | 179.9° |
| C04 | C05 | C08 | N07 | 0.2° | 0.3° |
| C04 | C05 | C08 | H051 | 180.0° | 179.7° |
| C04 | C05 | C08 | C09 | 179.1° | 179.7° |
| N07 | C08 | C05 | C09 | 179.4° | 179.9° |
| N07 | C08 | C09 | C19 | 1.9° | 0.1° |
| N07 | C08 | C09 | N10 | 175.1° | 179.7° |
| N07 | C08 | C05 | H051 | 179.8° | 179.9° |
| C08 | N07 | C06 | H061 | 179.3° | 179.5° |
| C05 | C08 | C09 | C19 | 178.8° | NaN° |
| C05 | C08 | C09 | N10 | 4.3° | 0.2° |
| C08 | C05 | C04 | H041 | 179.4° | 180.0° |
| C08 | C09 | C19 | N10 | 176.9° | 179.8° |
| C08 | C09 | C19 | C18 | 179.3° | 179.7° |
| C08 | C09 | N10 | C11 | 179.3° | 180.0° |
| C09 | C08 | C05 | H051 | 0.9° | 0.0° |
| C08 | C09 | C19 | H191 | 0.7° | 0.1° |
| C09 | C19 | C18 | H191 | 180.0° | 179.7° |
| C19 | C09 | N10 | C11 | 2.4° | 0.3° |
| C09 | C19 | C18 | C12 | 1.1° | 0.6° |
| C09 | C19 | C18 | H181 | 178.9° | 179.7° |
| N10 | C09 | C19 | C18 | 2.4° | 0.6° |
| C09 | N10 | C11 | C12 | 1.1° | 0.0° |
| C09 | N10 | C11 | H111 | 178.9° | 180.0° |
| N10 | C09 | C19 | H191 | 177.6° | 179.7° |
| C19 | C18 | C12 | H181 | 180.0° | 179.7° |
| C19 | C18 | C12 | C11 | 0.1° | 0.3° |
| C19 | C18 | C12 | C13 | 179.7° | 179.7° |
| N10 | C11 | C12 | C18 | 0.1° | 0.0° |
| N10 | C11 | C12 | H111 | 180.0° | 180.0° |
| N10 | C11 | C12 | C13 | 179.6° | 180.0° |
| C18 | C12 | C11 | C13 | 179.7° | 180.0° |
| C18 | C12 | C13 | O17 | 7.8° | 0.0° |
| C18 | C12 | C13 | O14 | 172.6° | 179.9° |
| C18 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C18 | C19 | H191 | 178.9° | 179.7° |
| C11 | C12 | C13 | O17 | 171.9° | 180.0° |
| C11 | C12 | C13 | O14 | 7.6° | 0.1° |
| C11 | C12 | C18 | H181 | 179.9° | 180.0° |
| C12 | C13 | O17 | O14 | 179.5° | 179.9° |
| C12 | C13 | O14 | C15 | 170.1° | 180.0° |
| C13 | C12 | C11 | H111 | 0.4° | 0.0° |
| C13 | C12 | C18 | H181 | 0.3° | 0.0° |
| O17 | C13 | O14 | C15 | 9.5° | 0.0° |
| C13 | O14 | C15 | C16 | 76.9° | 180.0° |
| C13 | O14 | C15 | H152 | 42.9° | 59.9° |
| C13 | O14 | C15 | H151 | 163.3° | 60.0° |
| O14 | C15 | C16 | H152 | 119.8° | 120.0° |
| O14 | C15 | C16 | H151 | 119.8° | 120.0° |
| O14 | C15 | H152 | H151 | 120.6° | 120.0° |
| O14 | C15 | C16 | H162 | 180.0° | 180.0° |
| O14 | C15 | C16 | H163 | 60.0° | 60.0° |
| O14 | C15 | C16 | H161 | 60.0° | 60.0° |
| C16 | C15 | H152 | H151 | 120.6° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H161 | 120.0° | 120.0° |
| C15 | C16 | H163 | H161 | 120.0° | 119.9° |
| H051 | C05 | C04 | H041 | 0.6° | 0.3° |
| H152 | C15 | C16 | H162 | 60.2° | 60.0° |
| H152 | C15 | C16 | H163 | 179.8° | 60.0° |
| H152 | C15 | C16 | H161 | 59.8° | 180.0° |
| H151 | C15 | C16 | H162 | 60.2° | 60.0° |
| H151 | C15 | C16 | H163 | 59.8° | 180.0° |
| H151 | C15 | C16 | H161 | 179.8° | 60.1° |
| H162 | C16 | H163 | H161 | 120.0° | 120.1° |
| H181 | C18 | C19 | H191 | 1.1° | 0.0° |
