W4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | N11 | sing | 1.47Å | 1.43Å | |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| N11 | C02 | sing | 1.35Å | 1.37Å | |
| N11 | C10 | sing | 1.36Å | 1.37Å | |
| C02 | C03 | sing | 1.47Å | 1.46Å | |
| C10 | N09 | doub | 1.30Å | 1.29Å | |
| C03 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C08 | sing | 1.41Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.37Å | 1.37Å | Aromatic |
| N09 | C08 | sing | 1.36Å | 1.39Å | |
| C08 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C06 | C19 | sing | 1.48Å | 1.43Å | |
| C23 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.34Å | Aromatic |
| C20 | N21 | doub | 1.31Å | 1.34Å | Aromatic |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.1° | 120.0° |
| C17 | C18 | C13 | 120.2° | 120.0° |
| C18 | C17 | H171 | 120.0° | 120.0° |
| C17 | C18 | H181 | 119.9° | 120.1° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C18 | C13 | C14 | 119.7° | 120.0° |
| C18 | C13 | C12 | 119.9° | 120.0° |
| C13 | C18 | H181 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C13 | C12 | N11 | 106.8° | 109.5° |
| C13 | C12 | H122 | 110.2° | 109.5° |
| C13 | C12 | H121 | 110.1° | 109.5° |
| C12 | N11 | C02 | 119.4° | 119.7° |
| C12 | N11 | C10 | 119.1° | 119.6° |
| N11 | C12 | H122 | 110.1° | 109.5° |
| N11 | C12 | H121 | 110.1° | 109.4° |
| O01 | C02 | N11 | 126.1° | 121.2° |
| O01 | C02 | C03 | 119.3° | 121.3° |
| C02 | N11 | C10 | 121.5° | 120.7° |
| N11 | C02 | C03 | 114.6° | 117.4° |
| N11 | C10 | N09 | 125.8° | 123.3° |
| N11 | C10 | H101 | 117.1° | 118.3° |
| C02 | C03 | C04 | 119.9° | 121.8° |
| C02 | C03 | C08 | 119.4° | 118.0° |
| C10 | N09 | C08 | 116.3° | 121.6° |
| N09 | C10 | H101 | 117.0° | 118.3° |
| C04 | C03 | C08 | 120.7° | 120.2° |
| C03 | C04 | C05 | 119.7° | 119.8° |
| C03 | C04 | H041 | 120.1° | 120.1° |
| C03 | C08 | N09 | 122.3° | 119.0° |
| C03 | C08 | C07 | 119.3° | 119.4° |
| C04 | C05 | C06 | 119.9° | 120.6° |
| C05 | C04 | H041 | 120.2° | 120.1° |
| C04 | C05 | H051 | 120.0° | 119.7° |
| N09 | C08 | C07 | 118.4° | 121.6° |
| C08 | C07 | C06 | 120.3° | 119.5° |
| C08 | C07 | H071 | 119.8° | 120.3° |
| C05 | C06 | C07 | 120.1° | 120.5° |
| C05 | C06 | C19 | 119.8° | 119.8° |
| C06 | C05 | H051 | 120.1° | 119.7° |
| C07 | C06 | C19 | 120.1° | 119.7° |
| C06 | C07 | H071 | 119.8° | 120.2° |
| C06 | C19 | C23 | 124.3° | 126.2° |
| C06 | C19 | C20 | 131.8° | 126.3° |
| C19 | C23 | N22 | 106.2° | 107.6° |
| C23 | C19 | C20 | 103.9° | 107.5° |
| C19 | C23 | H231 | 126.9° | 126.2° |
| C23 | N22 | N21 | 113.8° | 108.2° |
| N22 | C23 | H231 | 126.9° | 126.2° |
| C23 | N22 | H221 | 123.1° | 125.9° |
| C19 | C20 | N21 | 112.7° | 108.1° |
| C19 | C20 | H201 | 123.7° | 125.9° |
| N22 | N21 | C20 | 103.4° | 108.5° |
| N21 | N22 | H221 | 123.1° | 125.9° |
| N21 | C20 | H201 | 123.6° | 125.9° |
| H122 | C12 | H121 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H161 | 180.0° | 179.8° |
| C16 | C17 | C18 | H171 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | C13 | 0.2° | 0.5° |
| C17 | C16 | C15 | H151 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H141 | 179.7° | 179.9° |
| C15 | C16 | C17 | H171 | 180.0° | 179.9° |
| C17 | C18 | C13 | H181 | 180.0° | 179.5° |
| C17 | C18 | C13 | C14 | 0.4° | 0.5° |
| C17 | C18 | C13 | C12 | 179.7° | 179.8° |
| C18 | C17 | C16 | H161 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.4° | 0.3° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.8° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 179.7° |
| C18 | C13 | C14 | C12 | 179.3° | 179.7° |
| C18 | C13 | C12 | N11 | 87.1° | 90.3° |
| C18 | C13 | C12 | H122 | 153.3° | 29.7° |
| C18 | C13 | C12 | H121 | 32.5° | 149.8° |
| C18 | C13 | C14 | H141 | 179.5° | 179.8° |
| C13 | C18 | C17 | H171 | 179.8° | 179.7° |
| C14 | C13 | C12 | N11 | 92.3° | 90.0° |
| C14 | C13 | C12 | H122 | 27.3° | 150.0° |
| C14 | C13 | C12 | H121 | 148.1° | 29.9° |
| C13 | C14 | C15 | H151 | 179.8° | 179.9° |
| C14 | C13 | C18 | H181 | 179.6° | 180.0° |
| C13 | C12 | N11 | H122 | 119.6° | 120.0° |
| C13 | C12 | N11 | H121 | 119.6° | 120.0° |
| C13 | C12 | N11 | C02 | 94.7° | 90.0° |
| C13 | C12 | N11 | C10 | 83.7° | 90.0° |
| C13 | C12 | H122 | H121 | 121.2° | 120.0° |
| C12 | C13 | C14 | H141 | 0.2° | 0.1° |
| C12 | C13 | C18 | H181 | 0.3° | 0.3° |
| C12 | N11 | C02 | O01 | 1.2° | 0.3° |
| C12 | N11 | C02 | C10 | 178.4° | 180.0° |
| C12 | N11 | C02 | C03 | 179.0° | 180.0° |
| C12 | N11 | C10 | N09 | 179.0° | 180.0° |
| C12 | N11 | C10 | H101 | 1.0° | 0.1° |
| N11 | C12 | H122 | H121 | 121.2° | 120.0° |
| O01 | C02 | N11 | C03 | 179.8° | 179.7° |
| O01 | C02 | N11 | C10 | 179.6° | 179.8° |
| O01 | C02 | C03 | C04 | 0.4° | 0.3° |
| O01 | C02 | C03 | C08 | 179.9° | 179.7° |
| C02 | N11 | C10 | N09 | 0.7° | 0.1° |
| N11 | C02 | C03 | C04 | 179.4° | 180.0° |
| N11 | C02 | C03 | C08 | 0.3° | 0.0° |
| C02 | N11 | C10 | H101 | 179.3° | 180.0° |
| C02 | N11 | C12 | H122 | 145.7° | 30.0° |
| C02 | N11 | C12 | H121 | 24.9° | 150.0° |
| C10 | N11 | C02 | C03 | 0.6° | 0.1° |
| N11 | C10 | N09 | H101 | 180.0° | 179.9° |
| N11 | C10 | N09 | C08 | 0.3° | 0.1° |
| C10 | N11 | C12 | H122 | 35.9° | 150.0° |
| C10 | N11 | C12 | H121 | 156.7° | 30.0° |
| C02 | C03 | C04 | C08 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C02 | C03 | C08 | N09 | 0.0° | 0.0° |
| C02 | C03 | C08 | C07 | 179.9° | 180.0° |
| C02 | C03 | C04 | H041 | 0.3° | 0.0° |
| C10 | N09 | C08 | C03 | 0.0° | 0.0° |
| C10 | N09 | C08 | C07 | 180.0° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C04 | C03 | C08 | N09 | 179.7° | 180.0° |
| C04 | C03 | C08 | C07 | 0.3° | 0.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C03 | C04 | C05 | H051 | 179.5° | 180.0° |
| C08 | C03 | C04 | C05 | 0.6° | 0.0° |
| C03 | C08 | N09 | C07 | 179.9° | 180.0° |
| C03 | C08 | C07 | C06 | 0.0° | 0.0° |
| C08 | C03 | C04 | H041 | 179.4° | 180.0° |
| C03 | C08 | C07 | H071 | 180.0° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C04 | C05 | C06 | C19 | 178.6° | 180.0° |
| N09 | C08 | C07 | C06 | 179.9° | 180.0° |
| N09 | C08 | C07 | H071 | 0.1° | 0.1° |
| C08 | N09 | C10 | H101 | 179.7° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C19 | 178.4° | 180.0° |
| C05 | C06 | C07 | C19 | 178.4° | 180.0° |
| C05 | C06 | C19 | C23 | 167.5° | 0.3° |
| C05 | C06 | C19 | C20 | 10.9° | 180.0° |
| C06 | C05 | C04 | H041 | 179.5° | 179.9° |
| C05 | C06 | C07 | H071 | 179.9° | 179.9° |
| C07 | C06 | C19 | C23 | 10.9° | 179.7° |
| C07 | C06 | C19 | C20 | 170.6° | 0.0° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C06 | C19 | C23 | C20 | 178.8° | 179.8° |
| C06 | C19 | C23 | N22 | 179.1° | 180.0° |
| C06 | C19 | C20 | N21 | 178.8° | 180.0° |
| C19 | C06 | C05 | H051 | 1.4° | 0.0° |
| C19 | C06 | C07 | H071 | 1.6° | 0.1° |
| C06 | C19 | C20 | H201 | 1.2° | 0.0° |
| C06 | C19 | C23 | H231 | 0.9° | 0.1° |
| C19 | C23 | N22 | H231 | 180.0° | 180.0° |
| C19 | C23 | N22 | N21 | 0.4° | 0.2° |
| C23 | C19 | C20 | N21 | 0.2° | 0.2° |
| C23 | C19 | C20 | H201 | 179.9° | 179.8° |
| C19 | C23 | N22 | H221 | 179.6° | 179.9° |
| N22 | C23 | C19 | C20 | 0.3° | 0.3° |
| C23 | N22 | N21 | H221 | 180.0° | 179.7° |
| C23 | N22 | N21 | C20 | 0.3° | 0.1° |
| C19 | C20 | N21 | N22 | 0.1° | 0.1° |
| C19 | C20 | N21 | H201 | 180.0° | 180.0° |
| C20 | C19 | C23 | H231 | 179.7° | 179.7° |
| N22 | N21 | C20 | H201 | 179.9° | 179.9° |
| N21 | N22 | C23 | H231 | 179.6° | 179.8° |
| C20 | N21 | N22 | H221 | 179.7° | 179.8° |
| H041 | C04 | C05 | H051 | 0.5° | 0.0° |
| H141 | C14 | C15 | H151 | 0.3° | 0.0° |
| H151 | C15 | C16 | H161 | 0.0° | 0.2° |
| H161 | C16 | C17 | H171 | 0.0° | 0.2° |
| H171 | C17 | C18 | H181 | 0.2° | 0.2° |
| H231 | C23 | N22 | H221 | 0.4° | 0.0° |
