W66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| N11 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | C21 | sing | 1.47Å | 1.48Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N20 | H20 | sing | 1.01Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C02 | C03 | 121.8° | 119.7° |
| N02 | C02 | N01 | 118.4° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| C03 | C02 | N01 | 119.8° | 120.6° |
| C02 | C03 | C04 | 119.1° | 119.1° |
| C02 | C03 | H03 | 120.5° | 120.5° |
| C02 | N01 | C06 | 122.6° | 121.7° |
| C03 | C04 | C07 | 121.6° | 120.7° |
| C03 | C04 | C05 | 118.9° | 118.5° |
| C04 | C03 | H03 | 120.4° | 120.4° |
| C07 | C04 | C05 | 119.5° | 120.8° |
| C04 | C07 | H071 | 109.5° | 109.4° |
| C04 | C07 | H072 | 109.4° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.4° |
| C04 | C05 | C06 | 120.6° | 119.4° |
| C04 | C05 | H05 | 119.7° | 120.3° |
| C05 | C06 | N01 | 119.1° | 120.8° |
| C05 | C06 | C08 | 120.4° | 119.6° |
| C06 | C05 | H05 | 119.7° | 120.3° |
| N01 | C06 | C08 | 120.5° | 119.6° |
| C06 | C08 | C09 | 101.5° | 109.5° |
| C06 | C08 | H081 | 111.4° | 109.4° |
| C06 | C08 | H082 | 111.4° | 109.5° |
| C08 | C09 | C13 | 119.4° | 109.5° |
| C09 | C08 | H081 | 111.4° | 109.5° |
| C09 | C08 | H082 | 111.4° | 109.5° |
| C08 | C09 | H091 | 106.9° | 109.5° |
| C08 | C09 | H092 | 106.9° | 109.5° |
| C09 | C13 | C14 | 123.6° | 120.4° |
| C09 | C13 | C12 | 117.3° | 120.5° |
| C13 | C09 | H091 | 106.9° | 109.5° |
| C13 | C09 | H092 | 106.9° | 109.5° |
| C14 | C13 | C12 | 119.1° | 119.1° |
| C13 | C14 | C15 | 118.1° | 118.4° |
| C13 | C14 | H14 | 120.9° | 120.8° |
| C13 | C12 | N11 | 122.2° | 120.8° |
| C13 | C12 | H12 | 118.9° | 119.6° |
| C14 | C15 | C16 | 119.4° | 119.2° |
| C14 | C15 | C17 | 121.6° | 120.4° |
| C15 | C14 | H14 | 121.0° | 120.8° |
| C12 | N11 | C16 | 119.4° | 121.7° |
| N11 | C12 | H12 | 118.9° | 119.6° |
| N11 | C16 | C15 | 121.8° | 120.8° |
| N11 | C16 | H16 | 119.1° | 119.6° |
| C16 | C15 | C17 | 119.0° | 120.4° |
| C15 | C16 | H16 | 119.1° | 119.6° |
| C15 | C17 | C18 | 113.4° | 109.5° |
| C15 | C17 | H171 | 108.5° | 109.5° |
| C15 | C17 | H172 | 108.5° | 109.5° |
| C17 | C18 | C19 | 110.4° | 109.4° |
| C18 | C17 | H171 | 108.5° | 109.5° |
| C18 | C17 | H172 | 108.5° | 109.4° |
| C17 | C18 | H181 | 109.2° | 109.5° |
| C17 | C18 | H182 | 109.2° | 109.4° |
| C18 | C19 | N20 | 111.9° | 109.4° |
| C19 | C18 | H181 | 109.2° | 109.5° |
| C19 | C18 | H182 | 109.2° | 109.5° |
| C18 | C19 | H191 | 108.9° | 109.5° |
| C18 | C19 | H192 | 108.9° | 109.4° |
| C19 | N20 | C21 | 110.7° | 110.9° |
| N20 | C19 | H191 | 108.8° | 109.5° |
| N20 | C19 | H192 | 108.8° | 109.5° |
| C19 | N20 | H20 | 109.2° | 111.0° |
| C21 | N20 | H20 | 109.2° | 111.1° |
| N20 | C21 | H211 | 109.5° | 109.4° |
| N20 | C21 | H212 | 109.5° | 109.5° |
| N20 | C21 | H213 | 109.5° | 109.4° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H071 | C07 | H072 | 109.4° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.4° |
| H072 | C07 | H073 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.4° |
| H212 | C21 | H213 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C02 | C03 | N01 | 179.9° | 179.7° |
| N02 | C02 | C03 | C04 | 179.8° | 180.0° |
| N02 | C02 | N01 | C06 | 179.4° | 179.7° |
| C02 | N02 | H021 | H022 | 120.0° | 179.9° |
| N02 | C02 | C03 | H03 | 0.2° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.6° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C03 | C02 | N01 | C06 | 0.7° | 0.5° |
| C03 | C02 | N02 | H021 | 180.0° | 0.0° |
| C03 | C02 | N02 | H022 | 59.9° | 180.0° |
| N01 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | N01 | C06 | C05 | 1.2° | 0.5° |
| C02 | N01 | C06 | C08 | 177.7° | 179.7° |
| N01 | C02 | N02 | H021 | 0.0° | 179.7° |
| N01 | C02 | N02 | H022 | 120.0° | 0.3° |
| N01 | C02 | C03 | H03 | 179.8° | 179.8° |
| C03 | C04 | C07 | C05 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C03 | C04 | C07 | H071 | 90.1° | 90.0° |
| C03 | C04 | C07 | H072 | 150.0° | 30.0° |
| C03 | C04 | C07 | H073 | 30.0° | 150.0° |
| C03 | C04 | C05 | H05 | 179.1° | 180.0° |
| C07 | C04 | C05 | C06 | 179.0° | 180.0° |
| C07 | C04 | C03 | H03 | 0.4° | 0.0° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.1° | 119.9° |
| C04 | C07 | H072 | H073 | 120.0° | 120.0° |
| C07 | C04 | C05 | H05 | 1.0° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 1.3° | 0.2° |
| C04 | C05 | C06 | C08 | 177.7° | 180.0° |
| C05 | C04 | C03 | H03 | 179.7° | 180.0° |
| C05 | C04 | C07 | H071 | 90.0° | 90.0° |
| C05 | C04 | C07 | H072 | 29.9° | 150.0° |
| C05 | C04 | C07 | H073 | 149.9° | 29.9° |
| C05 | C06 | N01 | C08 | 176.4° | 179.8° |
| C05 | C06 | C08 | C09 | 80.1° | 125.0° |
| C05 | C06 | C08 | H081 | 161.3° | 115.0° |
| C05 | C06 | C08 | H082 | 38.7° | 4.9° |
| N01 | C06 | C08 | C09 | 96.3° | 55.3° |
| N01 | C06 | C05 | H05 | 178.7° | 179.8° |
| N01 | C06 | C08 | H081 | 22.4° | 64.8° |
| N01 | C06 | C08 | H082 | 144.9° | 175.3° |
| C06 | C08 | C09 | H081 | 118.7° | 120.0° |
| C06 | C08 | C09 | H082 | 118.7° | 120.0° |
| C06 | C08 | C09 | C13 | 176.8° | 180.0° |
| C08 | C06 | C05 | H05 | 2.2° | 0.0° |
| C06 | C08 | H081 | H082 | 123.7° | 119.9° |
| C06 | C08 | C09 | H091 | 61.8° | 60.0° |
| C06 | C08 | C09 | H092 | 55.4° | 60.0° |
| C08 | C09 | C13 | H091 | 121.4° | 120.0° |
| C08 | C09 | C13 | H092 | 121.4° | 120.0° |
| C08 | C09 | C13 | C14 | 5.4° | 90.0° |
| C08 | C09 | C13 | C12 | 174.8° | 90.0° |
| C09 | C08 | H081 | H082 | 123.7° | 120.0° |
| C08 | C09 | H091 | H092 | 115.5° | 120.0° |
| C09 | C13 | C14 | C12 | 179.7° | 180.0° |
| C09 | C13 | C14 | C15 | 179.9° | 180.0° |
| C09 | C13 | C12 | N11 | 179.7° | 179.8° |
| C13 | C09 | C08 | H081 | 58.0° | 60.0° |
| C13 | C09 | C08 | H082 | 64.5° | 60.0° |
| C13 | C09 | H091 | H092 | 115.5° | 120.0° |
| C09 | C13 | C14 | H14 | 0.1° | 0.0° |
| C09 | C13 | C12 | H12 | 0.4° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 0.1° | 0.3° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C14 | C13 | C09 | H091 | 116.0° | 30.0° |
| C14 | C13 | C09 | H092 | 126.8° | 149.9° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | N11 | H12 | 180.0° | 179.8° |
| C13 | C12 | N11 | C16 | 0.5° | 0.6° |
| C12 | C13 | C09 | H091 | 63.8° | 150.0° |
| C12 | C13 | C09 | H092 | 53.4° | 30.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C14 | C15 | C16 | N11 | 0.5° | 0.3° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C14 | C15 | C17 | C18 | 18.2° | 90.1° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C14 | C15 | C17 | H171 | 138.8° | 30.0° |
| C14 | C15 | C17 | H172 | 102.5° | 150.0° |
| C12 | N11 | C16 | C15 | 0.8° | 0.5° |
| C12 | N11 | C16 | H16 | 179.2° | 179.7° |
| N11 | C16 | C15 | H16 | 180.0° | 179.7° |
| N11 | C16 | C15 | C17 | 179.8° | 179.7° |
| C16 | N11 | C12 | H12 | 179.4° | 179.7° |
| C16 | C15 | C17 | C18 | 162.2° | 89.9° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C16 | C15 | C17 | H171 | 41.6° | 150.0° |
| C16 | C15 | C17 | H172 | 77.2° | 30.0° |
| C15 | C17 | C18 | H171 | 120.6° | 120.0° |
| C15 | C17 | C18 | H172 | 120.6° | 120.0° |
| C15 | C17 | C18 | C19 | 166.8° | 180.0° |
| C17 | C15 | C14 | H14 | 0.3° | 0.0° |
| C17 | C15 | C16 | H16 | 0.2° | 0.0° |
| C15 | C17 | H171 | H172 | 118.2° | 120.0° |
| C15 | C17 | C18 | H181 | 73.1° | 60.0° |
| C15 | C17 | C18 | H182 | 46.7° | 60.0° |
| C17 | C18 | C19 | H181 | 120.1° | 120.0° |
| C17 | C18 | C19 | H182 | 120.1° | 119.9° |
| C17 | C18 | C19 | N20 | 167.6° | 180.0° |
| C18 | C17 | H171 | H172 | 118.2° | 120.0° |
| C17 | C18 | H181 | H182 | 119.6° | 120.0° |
| C17 | C18 | C19 | H191 | 72.1° | 60.0° |
| C17 | C18 | C19 | H192 | 47.2° | 60.1° |
| C18 | C19 | N20 | H191 | 120.4° | 120.0° |
| C18 | C19 | N20 | H192 | 120.4° | 119.9° |
| C18 | C19 | N20 | C21 | 62.7° | 180.0° |
| C19 | C18 | C17 | H171 | 46.2° | 60.0° |
| C19 | C18 | C17 | H172 | 72.6° | 60.1° |
| C19 | C18 | H181 | H182 | 119.6° | 120.0° |
| C18 | C19 | H191 | H192 | 118.9° | 120.0° |
| C18 | C19 | N20 | H20 | 177.1° | 56.0° |
| C19 | N20 | C21 | H20 | 120.2° | 124.0° |
| N20 | C19 | C18 | H181 | 47.5° | 60.0° |
| N20 | C19 | C18 | H182 | 72.3° | 60.1° |
| N20 | C19 | H191 | H192 | 118.9° | 120.0° |
| C19 | N20 | C21 | H211 | 180.0° | 180.0° |
| C19 | N20 | C21 | H212 | 60.0° | 60.0° |
| C19 | N20 | C21 | H213 | 60.0° | 60.1° |
| C21 | N20 | C19 | H191 | 57.7° | 60.0° |
| C21 | N20 | C19 | H192 | 176.9° | 60.1° |
| N20 | C21 | H211 | H212 | 120.0° | 120.0° |
| N20 | C21 | H211 | H213 | 120.0° | 119.9° |
| N20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 179.5° | 180.0° |
| H081 | C08 | C09 | H092 | 63.4° | 60.0° |
| H082 | C08 | C09 | H091 | 56.9° | 60.0° |
| H082 | C08 | C09 | H092 | 174.1° | 180.0° |
| H171 | C17 | C18 | H181 | 166.4° | 180.0° |
| H171 | C17 | C18 | H182 | 73.9° | 60.0° |
| H172 | C17 | C18 | H181 | 47.5° | 60.0° |
| H172 | C17 | C18 | H182 | 167.3° | 180.0° |
| H181 | C18 | C19 | H191 | 167.8° | NaN° |
| H181 | C18 | C19 | H192 | 72.9° | 60.0° |
| H182 | C18 | C19 | H191 | 48.0° | 59.9° |
| H182 | C18 | C19 | H192 | 167.3° | 180.0° |
| H191 | C19 | N20 | H20 | 62.5° | 176.0° |
| H192 | C19 | N20 | H20 | 56.8° | 63.9° |
| H20 | N20 | C21 | H211 | 59.8° | 56.0° |
| H20 | N20 | C21 | H212 | 179.8° | 176.0° |
| H20 | N20 | C21 | H213 | 60.2° | 63.9° |
| H211 | C21 | H212 | H213 | 119.9° | 120.0° |
