WR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C03 | N02 | sing | 1.39Å | 1.44Å | |
| C04 | C03 | doub | 1.40Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.50Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C09 | C04 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C09 | doub | 1.42Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| S13 | C12 | sing | 1.75Å | 1.70Å | Aromatic |
| C14 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.48Å | |
| C17 | C16 | sing | 1.53Å | 1.43Å | |
| N18 | C17 | sing | 1.47Å | 1.45Å | |
| C19 | N18 | sing | 1.47Å | 1.40Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| N15 | C14 | sing | 1.39Å | 1.44Å | |
| N21 | C14 | doub | 1.33Å | 1.32Å | Aromatic |
| N22 | N21 | sing | 1.28Å | 1.32Å | Aromatic |
| N23 | N22 | doub | 1.28Å | 1.31Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.47Å | Aromatic |
| C24 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N25 | C24 | doub | 1.34Å | 1.33Å | Aromatic |
| C03 | N25 | sing | 1.32Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.50Å | 1.55Å | |
| C11 | N23 | sing | 1.35Å | 1.34Å | Aromatic |
| S13 | C24 | sing | 1.76Å | 1.72Å | Aromatic |
| N15 | C20 | sing | 1.47Å | 1.54Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | 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 | H201 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 119.0° | 120.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| C01 | N02 | H021 | 107.0° | 120.0° |
| N02 | C03 | C04 | 121.4° | 119.4° |
| N02 | C03 | N25 | 119.8° | 119.4° |
| C03 | N02 | H021 | 107.0° | 120.1° |
| C03 | C04 | C05 | 117.7° | 118.2° |
| C03 | C04 | C09 | 121.3° | 119.0° |
| C04 | C03 | N25 | 118.8° | 121.2° |
| C05 | C06 | C07 | 110.4° | 108.4° |
| C06 | C05 | C04 | 110.9° | 110.5° |
| C06 | C05 | H052 | 109.1° | 109.2° |
| C06 | C05 | H051 | 109.1° | 109.2° |
| C05 | C06 | H062 | 109.2° | 109.6° |
| C05 | C06 | H061 | 109.2° | 109.6° |
| C06 | C07 | C08 | 111.5° | 108.2° |
| C07 | C06 | H062 | 109.2° | 109.6° |
| C07 | C06 | H061 | 109.2° | 109.8° |
| C06 | C07 | H071 | 109.0° | 109.7° |
| C06 | C07 | H072 | 109.0° | 109.6° |
| C07 | C08 | C09 | 113.4° | 110.3° |
| C08 | C07 | H071 | 108.9° | 110.0° |
| C08 | C07 | H072 | 109.0° | 109.6° |
| C07 | C08 | H081 | 108.5° | 109.3° |
| C07 | C08 | H082 | 108.5° | 109.3° |
| C05 | C04 | C09 | 121.0° | 122.7° |
| C04 | C05 | H052 | 109.1° | 109.3° |
| C04 | C05 | H051 | 109.1° | 109.3° |
| C04 | C09 | C10 | 117.4° | 119.0° |
| C04 | C09 | C08 | 122.7° | 123.1° |
| C09 | C10 | C11 | 125.5° | 128.1° |
| C09 | C10 | C24 | 118.6° | 119.0° |
| C10 | C09 | C08 | 119.9° | 117.9° |
| C11 | C12 | S13 | 105.5° | 110.9° |
| C11 | C12 | C14 | 117.2° | 117.9° |
| C12 | C11 | C10 | 113.4° | 112.8° |
| C12 | C11 | N23 | 119.1° | 117.9° |
| S13 | C12 | C14 | 137.3° | 131.2° |
| C12 | S13 | C24 | 101.0° | 92.9° |
| C12 | C14 | N15 | 120.2° | 120.8° |
| C12 | C14 | N21 | 119.2° | 118.3° |
| N15 | C16 | C17 | 113.3° | 109.4° |
| C16 | N15 | C14 | 121.3° | 111.0° |
| C16 | N15 | C20 | 109.2° | 110.9° |
| N15 | C16 | H161 | 108.5° | 109.5° |
| N15 | C16 | H162 | 108.5° | 109.4° |
| C16 | C17 | N18 | 108.0° | 109.3° |
| C17 | C16 | H161 | 108.5° | 109.5° |
| C17 | C16 | H162 | 108.5° | 109.5° |
| C16 | C17 | H171 | 109.8° | 109.5° |
| C16 | C17 | H172 | 109.8° | 109.5° |
| C17 | N18 | C19 | 111.3° | 110.9° |
| N18 | C17 | H171 | 109.9° | 109.5° |
| N18 | C17 | H172 | 109.8° | 109.5° |
| C17 | N18 | H181 | 109.0° | 111.0° |
| N18 | C19 | C20 | 111.3° | 109.4° |
| N18 | C19 | H191 | 109.0° | 109.5° |
| N18 | C19 | H192 | 109.0° | 109.4° |
| C19 | N18 | H181 | 109.0° | 111.0° |
| C19 | C20 | N15 | 113.5° | 109.4° |
| C20 | C19 | H191 | 109.0° | 109.5° |
| C20 | C19 | H192 | 109.0° | 109.5° |
| C19 | C20 | H202 | 108.5° | 109.5° |
| C19 | C20 | H201 | 108.4° | 109.5° |
| N15 | C14 | N21 | 120.6° | 120.9° |
| C14 | N15 | C20 | 120.1° | 111.0° |
| C14 | N21 | N22 | 120.8° | 121.2° |
| N21 | N22 | N23 | 122.9° | 123.4° |
| N22 | N23 | C11 | 120.8° | 121.3° |
| C11 | C10 | C24 | 115.9° | 112.8° |
| C10 | C11 | N23 | 127.5° | 129.4° |
| C10 | C24 | N25 | 121.9° | 119.8° |
| C10 | C24 | S13 | 104.2° | 110.6° |
| C24 | N25 | C03 | 122.0° | 121.9° |
| N25 | C24 | S13 | 134.0° | 129.6° |
| C09 | C08 | H081 | 108.5° | 109.0° |
| C09 | C08 | H082 | 108.5° | 109.7° |
| N15 | C20 | H202 | 108.4° | 109.5° |
| N15 | C20 | H201 | 108.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.4° | 109.3° |
| H062 | C06 | H061 | 109.5° | 109.7° |
| H071 | C07 | H072 | 109.5° | 109.7° |
| H081 | C08 | H082 | 109.5° | 109.2° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.6° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 121.3° | 179.9° |
| C01 | N02 | C03 | C04 | 82.4° | 179.9° |
| C01 | N02 | C03 | N25 | 97.2° | 0.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 119.9° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C03 | C04 | N25 | 179.6° | 179.9° |
| N02 | C03 | C04 | C05 | 0.4° | 0.4° |
| N02 | C03 | C04 | C09 | 179.9° | 179.7° |
| N02 | C03 | N25 | C24 | 179.8° | 179.9° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C04 | C05 | C06 | 153.3° | 162.4° |
| C03 | C04 | C05 | C09 | 179.7° | 180.0° |
| C03 | C04 | C09 | C10 | 0.3° | 0.6° |
| C04 | C03 | N25 | C24 | 0.2° | 0.1° |
| C03 | C04 | C09 | C08 | 179.8° | 179.2° |
| C03 | C04 | C05 | H052 | 33.0° | 77.3° |
| C03 | C04 | C05 | H051 | 86.5° | 42.2° |
| C04 | C03 | N02 | H021 | 156.2° | 0.2° |
| C05 | C06 | C07 | H062 | 120.2° | 119.7° |
| C05 | C06 | C07 | H061 | 120.2° | 119.7° |
| C05 | C06 | C07 | C08 | 61.2° | 69.5° |
| C06 | C05 | C04 | H052 | 120.2° | 120.2° |
| C06 | C05 | C04 | H051 | 120.2° | 120.2° |
| C06 | C05 | C04 | C09 | 27.0° | 17.6° |
| C06 | C05 | H052 | H051 | 119.3° | 119.4° |
| C05 | C06 | H062 | H061 | 119.6° | 120.4° |
| C05 | C06 | C07 | H071 | 59.1° | 50.5° |
| C05 | C06 | C07 | H072 | 178.5° | 171.0° |
| C06 | C07 | C08 | H071 | 120.3° | 119.8° |
| C06 | C07 | C08 | H072 | 120.3° | 119.5° |
| C07 | C06 | C05 | C04 | 57.1° | 50.9° |
| C06 | C07 | C08 | C09 | 33.2° | 51.0° |
| C07 | C06 | C05 | H052 | 177.3° | 69.4° |
| C07 | C06 | C05 | H051 | 63.2° | 171.1° |
| C07 | C06 | H062 | H061 | 119.5° | 120.7° |
| C06 | C07 | H071 | H072 | 119.1° | 120.5° |
| C06 | C07 | C08 | H081 | 153.7° | 170.9° |
| C06 | C07 | C08 | H082 | 87.4° | 69.7° |
| C07 | C08 | C09 | C04 | 3.3° | 18.0° |
| C07 | C08 | C09 | C10 | 176.8° | 162.2° |
| C07 | C08 | C09 | H081 | 120.6° | 120.1° |
| C07 | C08 | C09 | H082 | 120.6° | 120.5° |
| C08 | C07 | C06 | H062 | 178.7° | 170.8° |
| C08 | C07 | C06 | H061 | 59.0° | 50.2° |
| C08 | C07 | H071 | H072 | 119.1° | 120.7° |
| C07 | C08 | H081 | H082 | 118.2° | 119.5° |
| C05 | C04 | C09 | C10 | 180.0° | 179.4° |
| C05 | C04 | C03 | N25 | 180.0° | 179.5° |
| C05 | C04 | C09 | C08 | 0.1° | 0.8° |
| C04 | C05 | H052 | H051 | 119.3° | 119.6° |
| C04 | C05 | C06 | H062 | 177.2° | 170.5° |
| C04 | C05 | C06 | H061 | 63.1° | 69.0° |
| C04 | C09 | C10 | C08 | 179.9° | 179.8° |
| C04 | C09 | C10 | C11 | 179.8° | 179.9° |
| C04 | C09 | C10 | C24 | 0.2° | 0.3° |
| C09 | C04 | C03 | N25 | 0.3° | 0.5° |
| C09 | C04 | C05 | H052 | 147.2° | 102.6° |
| C09 | C04 | C05 | H051 | 93.2° | 137.9° |
| C04 | C09 | C08 | H081 | 123.9° | 138.1° |
| C04 | C09 | C08 | H082 | 117.3° | 102.5° |
| C09 | C10 | C11 | C12 | 180.0° | 180.0° |
| C09 | C10 | C11 | C24 | 179.9° | 179.8° |
| C09 | C10 | C24 | N25 | 0.1° | 0.0° |
| C09 | C10 | C11 | N23 | 0.2° | 0.1° |
| C09 | C10 | C24 | S13 | 179.9° | 179.8° |
| C10 | C09 | C08 | H081 | 56.2° | 42.2° |
| C10 | C09 | C08 | H082 | 62.6° | 77.3° |
| C11 | C12 | S13 | C14 | 179.9° | 179.9° |
| C11 | C12 | C14 | N15 | 179.7° | 179.9° |
| C11 | C12 | C14 | N21 | 0.1° | 0.1° |
| C12 | C11 | N23 | N22 | 0.0° | 0.1° |
| C12 | C11 | C10 | N23 | 179.9° | 180.0° |
| C12 | C11 | C10 | C24 | 0.0° | 0.3° |
| C11 | C12 | S13 | C24 | 0.1° | 0.2° |
| S13 | C12 | C14 | N15 | 0.2° | 0.0° |
| S13 | C12 | C14 | N21 | 180.0° | 180.0° |
| S13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | S13 | C24 | C10 | 0.1° | 0.3° |
| C12 | S13 | C24 | N25 | 179.9° | 179.8° |
| S13 | C12 | C11 | N23 | 180.0° | 179.9° |
| C12 | C14 | N15 | C16 | 15.3° | 180.0° |
| C12 | C14 | N15 | N21 | 179.8° | 180.0° |
| C12 | C14 | N21 | N22 | 0.1° | 0.0° |
| C14 | C12 | C11 | C10 | 179.8° | 179.9° |
| C14 | C12 | C11 | N23 | 0.1° | 0.1° |
| C14 | C12 | S13 | C24 | 179.8° | 179.9° |
| C12 | C14 | N15 | C20 | 127.6° | 56.2° |
| N15 | C16 | C17 | H161 | 120.6° | 120.0° |
| N15 | C16 | C17 | H162 | 120.5° | 119.9° |
| N15 | C16 | C17 | N18 | 63.1° | 58.4° |
| C16 | N15 | C20 | C19 | 41.2° | 59.3° |
| C16 | N15 | C14 | C20 | 142.8° | 123.8° |
| C16 | N15 | C14 | N21 | 164.6° | 0.1° |
| N15 | C16 | H161 | H162 | 118.2° | 120.0° |
| N15 | C16 | C17 | H171 | 177.1° | 178.3° |
| N15 | C16 | C17 | H172 | 56.6° | 61.6° |
| C16 | N15 | C20 | H202 | 79.4° | 60.6° |
| C16 | N15 | C20 | H201 | 161.8° | 179.3° |
| C16 | C17 | N18 | H171 | 119.8° | 119.9° |
| C16 | C17 | N18 | H172 | 119.8° | 119.9° |
| C16 | C17 | N18 | C19 | 67.3° | 59.3° |
| C17 | C16 | N15 | C14 | 163.0° | 176.8° |
| C17 | C16 | N15 | C20 | 50.6° | 59.3° |
| C17 | C16 | H161 | H162 | 118.3° | 120.1° |
| C16 | C17 | H171 | H172 | 120.7° | 120.0° |
| C16 | C17 | N18 | H181 | 53.0° | 64.6° |
| C17 | N18 | C19 | H181 | 120.3° | 123.9° |
| C17 | N18 | C19 | C20 | 59.1° | 59.4° |
| N18 | C17 | C16 | H161 | 57.5° | 178.4° |
| N18 | C17 | C16 | H162 | 176.4° | 61.5° |
| N18 | C17 | H171 | H172 | 120.6° | 120.1° |
| C17 | N18 | C19 | H191 | 179.4° | 60.6° |
| C17 | N18 | C19 | H192 | 61.2° | 179.3° |
| N18 | C19 | C20 | H191 | 120.3° | 120.0° |
| N18 | C19 | C20 | H192 | 120.3° | 119.9° |
| N18 | C19 | C20 | N15 | 46.7° | 58.4° |
| C19 | N18 | C17 | H171 | 173.0° | 179.3° |
| C19 | N18 | C17 | H172 | 52.5° | 60.6° |
| N18 | C19 | H191 | H192 | 119.2° | 120.0° |
| N18 | C19 | C20 | H202 | 73.9° | 61.5° |
| N18 | C19 | C20 | H201 | 167.3° | 178.4° |
| C19 | C20 | N15 | C14 | 171.9° | 176.8° |
| C19 | C20 | N15 | H202 | 120.6° | 119.9° |
| C19 | C20 | N15 | H201 | 120.6° | 120.0° |
| C20 | C19 | H191 | H192 | 119.1° | 120.1° |
| C19 | C20 | H202 | H201 | 118.1° | 120.0° |
| C20 | C19 | N18 | H181 | 61.2° | 64.5° |
| N15 | C14 | N21 | N22 | 179.7° | 180.0° |
| C14 | N15 | C16 | H161 | 76.4° | 56.8° |
| C14 | N15 | C16 | H162 | 42.4° | 63.2° |
| C14 | N15 | C20 | H202 | 67.5° | 63.2° |
| C14 | N15 | C20 | H201 | 51.3° | 56.9° |
| C14 | N21 | N22 | N23 | 0.1° | 0.1° |
| N21 | C14 | N15 | C20 | 52.6° | 123.8° |
| N21 | N22 | N23 | C11 | 0.0° | 0.0° |
| N22 | N23 | C11 | C10 | 179.9° | 180.0° |
| C11 | C10 | C24 | N25 | 179.9° | 179.8° |
| C11 | C10 | C09 | C08 | 0.1° | 0.3° |
| C11 | C10 | C24 | S13 | 0.1° | 0.4° |
| C10 | C24 | N25 | S13 | 179.7° | 179.8° |
| C10 | C24 | N25 | C03 | 0.1° | 0.2° |
| C24 | C10 | C09 | C08 | 179.9° | 179.5° |
| C24 | C10 | C11 | N23 | 179.9° | 179.7° |
| C03 | N25 | C24 | S13 | 179.8° | 179.7° |
| N25 | C03 | N02 | H021 | 24.2° | 180.0° |
| C09 | C08 | C07 | H071 | 87.1° | 68.7° |
| C09 | C08 | C07 | H072 | 153.5° | 170.5° |
| C09 | C08 | H081 | H082 | 118.2° | 119.8° |
| C20 | N15 | C16 | H161 | 70.0° | 179.3° |
| C20 | N15 | C16 | H162 | 171.2° | 60.7° |
| N15 | C20 | C19 | H191 | 167.0° | 61.6° |
| N15 | C20 | C19 | H192 | 73.6° | 178.3° |
| N15 | C20 | H202 | H201 | 118.1° | 120.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | N02 | H021 | 58.7° | 120.0° |
| H012 | C01 | N02 | H021 | 61.4° | 120.0° |
| H013 | C01 | N02 | H021 | 178.6° | 0.0° |
| H052 | C05 | C06 | H062 | 62.6° | 50.2° |
| H052 | C05 | C06 | H061 | 57.2° | 170.7° |
| H051 | C05 | C06 | H062 | 57.0° | 69.2° |
| H051 | C05 | C06 | H061 | 176.7° | 51.3° |
| H062 | C06 | C07 | H071 | 61.0° | 69.2° |
| H062 | C06 | C07 | H072 | 58.4° | 51.3° |
| H061 | C06 | C07 | H071 | 179.3° | 170.2° |
| H061 | C06 | C07 | H072 | 61.3° | 69.3° |
| H071 | C07 | C08 | H081 | 33.5° | 51.1° |
| H071 | C07 | C08 | H082 | 152.3° | 170.6° |
| H072 | C07 | C08 | H081 | 85.9° | 69.6° |
| H072 | C07 | C08 | H082 | 32.9° | 49.8° |
| H161 | C16 | C17 | H171 | 62.3° | 61.7° |
| H161 | C16 | C17 | H172 | 177.2° | 58.4° |
| H162 | C16 | C17 | H171 | 56.6° | 58.4° |
| H162 | C16 | C17 | H172 | 63.9° | 178.5° |
| H171 | C17 | N18 | H181 | 66.8° | 55.3° |
| H172 | C17 | N18 | H181 | 172.8° | 175.5° |
| H191 | C19 | C20 | H202 | 46.4° | 178.5° |
| H191 | C19 | C20 | H201 | 72.4° | 58.4° |
| H191 | C19 | N18 | H181 | 59.1° | 175.5° |
| H192 | C19 | C20 | H202 | 165.8° | 58.4° |
| H192 | C19 | C20 | H201 | 47.0° | 61.7° |
| H192 | C19 | N18 | H181 | 178.5° | 55.4° |
