W67
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C02 | sing | 1.39Å | 1.37Å | |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.52Å | |
| 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 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | 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 |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | C22 | sing | 1.47Å | 1.47Å | |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | 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 | |
| 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 | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | 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 | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| 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 | 121.4° | 119.7° |
| N02 | C02 | N01 | 118.9° | 119.7° |
| C02 | N02 | H021 | 109.5° | 120.1° |
| C02 | N02 | H022 | 109.5° | 119.9° |
| C03 | C02 | N01 | 119.7° | 120.6° |
| C02 | C03 | C04 | 119.7° | 119.1° |
| C02 | C03 | H03 | 120.1° | 120.4° |
| C02 | N01 | C06 | 121.7° | 121.6° |
| C03 | C04 | C05 | 118.7° | 118.5° |
| C03 | C04 | C07 | 122.0° | 120.8° |
| C04 | C03 | H03 | 120.1° | 120.4° |
| C05 | C04 | C07 | 119.3° | 120.8° |
| C04 | C05 | C06 | 120.2° | 119.4° |
| C04 | C05 | H05 | 119.9° | 120.3° |
| C04 | C07 | H071 | 109.5° | 109.5° |
| C04 | C07 | H072 | 109.5° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.5° |
| C05 | C06 | N01 | 119.9° | 120.8° |
| C05 | C06 | C08 | 119.7° | 119.6° |
| C06 | C05 | H05 | 119.9° | 120.3° |
| N01 | C06 | C08 | 120.4° | 119.6° |
| C06 | C08 | C09 | 100.4° | 109.5° |
| C06 | C08 | H081 | 111.7° | 109.5° |
| C06 | C08 | H082 | 111.7° | 109.5° |
| C08 | C09 | C13 | 118.5° | 109.4° |
| C09 | C08 | H081 | 111.7° | 109.5° |
| C09 | C08 | H082 | 111.7° | 109.5° |
| C08 | C09 | H091 | 107.2° | 109.5° |
| C08 | C09 | H092 | 107.2° | 109.5° |
| C09 | C13 | C12 | 117.8° | 120.4° |
| C09 | C13 | C14 | 122.7° | 120.5° |
| C13 | C09 | H091 | 107.2° | 109.5° |
| C13 | C09 | H092 | 107.2° | 109.5° |
| C12 | C13 | C14 | 119.4° | 119.2° |
| C13 | C12 | N11 | 122.1° | 120.8° |
| C13 | C12 | H12 | 119.0° | 119.6° |
| C13 | C14 | C15 | 117.6° | 118.4° |
| C13 | C14 | H14 | 121.2° | 120.7° |
| C12 | N11 | C16 | 119.3° | 121.7° |
| N11 | C12 | H12 | 119.0° | 119.6° |
| N11 | C16 | C15 | 121.7° | 120.8° |
| N11 | C16 | H16 | 119.2° | 119.6° |
| C16 | C15 | C14 | 119.9° | 119.2° |
| C16 | C15 | C17 | 118.5° | 120.4° |
| C15 | C16 | H16 | 119.2° | 119.6° |
| C14 | C15 | C17 | 121.6° | 120.4° |
| C15 | C14 | H14 | 121.2° | 120.8° |
| C15 | C17 | C18 | 114.5° | 109.5° |
| C15 | C17 | H171 | 108.2° | 109.5° |
| C15 | C17 | H172 | 108.2° | 109.5° |
| C17 | C18 | C19 | 106.9° | 109.5° |
| C18 | C17 | H171 | 108.2° | 109.5° |
| C18 | C17 | H172 | 108.2° | 109.4° |
| C17 | C18 | H181 | 110.1° | 109.5° |
| C17 | C18 | H182 | 110.1° | 109.5° |
| C18 | C19 | N20 | 114.3° | 109.4° |
| C19 | C18 | H181 | 110.1° | 109.5° |
| C19 | C18 | H182 | 110.1° | 109.4° |
| C18 | C19 | H191 | 108.2° | 109.4° |
| C18 | C19 | H192 | 108.2° | 109.5° |
| C19 | N20 | C22 | 110.7° | 111.0° |
| C19 | N20 | C21 | 108.6° | 111.0° |
| N20 | C19 | H191 | 108.3° | 109.5° |
| N20 | C19 | H192 | 108.2° | 109.5° |
| C22 | N20 | C21 | 109.6° | 111.0° |
| N20 | C22 | H221 | 109.5° | 109.4° |
| N20 | C22 | H222 | 109.5° | 109.5° |
| N20 | C22 | H223 | 109.5° | 109.5° |
| N20 | C21 | H211 | 109.5° | 109.5° |
| N20 | C21 | H212 | 109.4° | 109.5° |
| N20 | C21 | H213 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.5° | 120.0° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.4° |
| H211 | C21 | H213 | 109.4° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C02 | C03 | N01 | 179.6° | 180.0° |
| N02 | C02 | C03 | C04 | 179.8° | 180.0° |
| N02 | C02 | N01 | C06 | 179.7° | 180.0° |
| C02 | N02 | H021 | H022 | 120.0° | 179.9° |
| N02 | C02 | C03 | H03 | 0.2° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C02 | C03 | C04 | C07 | 179.8° | 180.0° |
| C03 | C02 | N01 | C06 | 0.7° | 0.0° |
| C03 | C02 | N02 | H021 | 179.6° | 0.1° |
| C03 | C02 | N02 | H022 | 59.6° | 180.0° |
| N01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | N01 | C06 | C05 | 1.2° | 0.0° |
| C02 | N01 | C06 | C08 | 177.7° | 180.0° |
| N01 | C02 | N02 | H021 | 0.0° | 179.9° |
| N01 | C02 | N02 | H022 | 120.0° | 0.0° |
| N01 | C02 | C03 | H03 | 179.7° | 180.0° |
| C03 | C04 | C05 | C07 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.1° |
| C03 | C04 | C05 | H05 | 179.2° | 180.0° |
| C03 | C04 | C07 | H071 | 90.0° | 90.0° |
| C03 | C04 | C07 | H072 | 150.0° | 150.0° |
| C03 | C04 | C07 | H073 | 30.0° | 30.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | N01 | 1.3° | 0.0° |
| C04 | C05 | C06 | C08 | 177.8° | 180.0° |
| C05 | C04 | C03 | H03 | 179.7° | 180.0° |
| C05 | C04 | C07 | H071 | 90.0° | 90.0° |
| C05 | C04 | C07 | H072 | 30.0° | 30.0° |
| C05 | C04 | C07 | H073 | 150.0° | 150.0° |
| C07 | C04 | C05 | C06 | 179.2° | 180.0° |
| C07 | C04 | C03 | H03 | 0.3° | 0.1° |
| C07 | C04 | C05 | H05 | 0.8° | 0.1° |
| C04 | C07 | H071 | H072 | 120.0° | 120.0° |
| C04 | C07 | H071 | H073 | 120.0° | 120.0° |
| C04 | C07 | H072 | H073 | 120.0° | 120.0° |
| C05 | C06 | N01 | C08 | 176.5° | 179.9° |
| C05 | C06 | C08 | C09 | 84.8° | 125.0° |
| C05 | C06 | C08 | H081 | 156.7° | 115.1° |
| C05 | C06 | C08 | H082 | 33.8° | 5.0° |
| N01 | C06 | C08 | C09 | 91.7° | 55.0° |
| N01 | C06 | C05 | H05 | 178.7° | 179.9° |
| N01 | C06 | C08 | H081 | 26.8° | 65.0° |
| N01 | C06 | C08 | H082 | 149.7° | 175.0° |
| C06 | C08 | C09 | H081 | 118.5° | 120.0° |
| C06 | C08 | C09 | H082 | 118.5° | 120.0° |
| C06 | C08 | C09 | C13 | 175.1° | 180.0° |
| C08 | C06 | C05 | H05 | 2.2° | 0.1° |
| C06 | C08 | H081 | H082 | 124.2° | 120.0° |
| C06 | C08 | C09 | H091 | 63.6° | 60.0° |
| C06 | C08 | C09 | H092 | 53.9° | 60.0° |
| C08 | C09 | C13 | H091 | 121.3° | 120.0° |
| C08 | C09 | C13 | H092 | 121.3° | 120.0° |
| C08 | C09 | C13 | C12 | 177.5° | 90.0° |
| C08 | C09 | C13 | C14 | 2.4° | 90.0° |
| C09 | C08 | H081 | H082 | 124.2° | 120.0° |
| C08 | C09 | H091 | H092 | 115.9° | 120.0° |
| C09 | C13 | C12 | C14 | 179.9° | 180.0° |
| C09 | C13 | C12 | N11 | 180.0° | 179.9° |
| C09 | C13 | C14 | C15 | 180.0° | 179.9° |
| C13 | C09 | C08 | H081 | 56.6° | 60.0° |
| C13 | C09 | C08 | H082 | 66.3° | 60.0° |
| C13 | C09 | H091 | H092 | 115.9° | 120.0° |
| C09 | C13 | C12 | H12 | 0.0° | 0.0° |
| C09 | C13 | C14 | H14 | 0.0° | 0.0° |
| C13 | C12 | N11 | H12 | 180.0° | 179.9° |
| C13 | C12 | N11 | C16 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C09 | H091 | 61.2° | 30.0° |
| C12 | C13 | C09 | H092 | 56.2° | 150.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C14 | C13 | C12 | N11 | 0.2° | 0.1° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C17 | 179.9° | 180.0° |
| C14 | C13 | C09 | H091 | 118.9° | 150.0° |
| C14 | C13 | C09 | H092 | 123.7° | 30.0° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C12 | N11 | C16 | C15 | 0.1° | 0.0° |
| C12 | N11 | C16 | H16 | 179.9° | 179.9° |
| N11 | C16 | C15 | H16 | 180.0° | 180.0° |
| N11 | C16 | C15 | C14 | 0.1° | 0.0° |
| N11 | C16 | C15 | C17 | 179.9° | 180.0° |
| C16 | N11 | C12 | H12 | 179.9° | 180.0° |
| C16 | C15 | C14 | C17 | 179.8° | 180.0° |
| C16 | C15 | C17 | C18 | 172.4° | 90.0° |
| C16 | C15 | C14 | H14 | 179.9° | 179.9° |
| C16 | C15 | C17 | H171 | 51.7° | 30.0° |
| C16 | C15 | C17 | H172 | 66.8° | 150.0° |
| C14 | C15 | C17 | C18 | 7.8° | 90.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C14 | C15 | C17 | H171 | 128.5° | 150.0° |
| C14 | C15 | C17 | H172 | 113.0° | 30.0° |
| C15 | C17 | C18 | H171 | 120.7° | 120.0° |
| C15 | C17 | C18 | H172 | 120.7° | 120.0° |
| C15 | C17 | C18 | C19 | 177.1° | 180.0° |
| C17 | C15 | C14 | H14 | 0.1° | 0.1° |
| C17 | C15 | C16 | H16 | 0.1° | 0.0° |
| C15 | C17 | H171 | H172 | 117.7° | 120.0° |
| C15 | C17 | C18 | H181 | 63.3° | 60.0° |
| C15 | C17 | C18 | H182 | 57.5° | 60.0° |
| C17 | C18 | C19 | H181 | 119.6° | 120.1° |
| C17 | C18 | C19 | H182 | 119.6° | 120.0° |
| C17 | C18 | C19 | N20 | 175.0° | 180.0° |
| C18 | C17 | H171 | H172 | 117.7° | 120.0° |
| C17 | C18 | H181 | H182 | 121.2° | 120.0° |
| C17 | C18 | C19 | H191 | 54.3° | 60.0° |
| C17 | C18 | C19 | H192 | 64.2° | 60.0° |
| C18 | C19 | N20 | H191 | 120.7° | 119.9° |
| C18 | C19 | N20 | H192 | 120.7° | 120.0° |
| C18 | C19 | N20 | C22 | 61.2° | 170.0° |
| C18 | C19 | N20 | C21 | 178.5° | 66.0° |
| C19 | C18 | C17 | H171 | 56.4° | 59.9° |
| C19 | C18 | C17 | H172 | 62.1° | 60.0° |
| C19 | C18 | H181 | H182 | 121.2° | 119.9° |
| C18 | C19 | H191 | H192 | 117.8° | 120.0° |
| C19 | N20 | C22 | C21 | 119.7° | 123.9° |
| N20 | C19 | C18 | H181 | 65.4° | 60.0° |
| N20 | C19 | C18 | H182 | 55.5° | 60.0° |
| N20 | C19 | H191 | H192 | 117.8° | 120.1° |
| C19 | N20 | C22 | H221 | 180.0° | 60.0° |
| C19 | N20 | C22 | H222 | 60.0° | 180.0° |
| C19 | N20 | C22 | H223 | 60.0° | 60.0° |
| C19 | N20 | C21 | H211 | 180.0° | 60.0° |
| C19 | N20 | C21 | H212 | 60.0° | 180.0° |
| C19 | N20 | C21 | H213 | 60.0° | 60.0° |
| C22 | N20 | C19 | H191 | 59.5° | 50.1° |
| C22 | N20 | C19 | H192 | 178.1° | 70.0° |
| N20 | C22 | H221 | H222 | 120.0° | 120.0° |
| N20 | C22 | H221 | H223 | 120.0° | 120.0° |
| N20 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | N20 | C21 | H211 | 58.9° | 176.1° |
| C22 | N20 | C21 | H212 | 61.0° | 56.1° |
| C22 | N20 | C21 | H213 | 179.0° | 64.0° |
| C21 | N20 | C19 | H191 | 60.8° | 174.0° |
| C21 | N20 | C19 | H192 | 57.8° | 53.9° |
| C21 | N20 | C22 | H221 | 60.3° | 64.0° |
| C21 | N20 | C22 | H222 | 179.7° | 56.0° |
| C21 | N20 | C22 | H223 | 59.7° | 176.0° |
| N20 | C21 | H211 | H212 | 120.0° | 120.1° |
| N20 | C21 | H211 | H213 | 120.0° | 120.0° |
| N20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H071 | C07 | H072 | H073 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 177.9° | 180.0° |
| H081 | C08 | C09 | H092 | 64.7° | 60.0° |
| H082 | C08 | C09 | H091 | 55.0° | 60.0° |
| H082 | C08 | C09 | H092 | 172.4° | 180.0° |
| H171 | C17 | C18 | H181 | 176.0° | 180.0° |
| H171 | C17 | C18 | H182 | 63.2° | 60.0° |
| H172 | C17 | C18 | H181 | 57.5° | 60.0° |
| H172 | C17 | C18 | H182 | 178.3° | 179.9° |
| H181 | C18 | C19 | H191 | 173.9° | 179.9° |
| H181 | C18 | C19 | H192 | 55.3° | 60.0° |
| H182 | C18 | C19 | H191 | 65.3° | 60.0° |
| H182 | C18 | C19 | H192 | 176.2° | 180.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 119.9° |
