51W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.40Å | 1.45Å | |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| N12 | C11 | sing | 1.39Å | 1.43Å | |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.44Å | |
| N10 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N10 | C09 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | N27 | sing | 1.32Å | 1.35Å | Aromatic |
| O23 | C17 | doub | 1.22Å | 1.24Å | |
| N16 | C17 | sing | 1.35Å | 1.46Å | |
| C09 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.45Å | |
| N27 | C06 | doub | 1.33Å | 1.35Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.43Å | |
| N18 | C22 | sing | 1.47Å | 1.44Å | |
| C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | I08 | sing | 2.09Å | 2.11Å | |
| N01 | C02 | sing | 1.47Å | 1.43Å | |
| C06 | N05 | sing | 1.39Å | 1.43Å | |
| C02 | C03 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.55Å | 1.47Å | |
| C22 | C21 | sing | 1.54Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.50Å | |
| N05 | C04 | sing | 1.47Å | 1.43Å | |
| C21 | C20 | sing | 1.55Å | 1.49Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 119.0° | 120.1° |
| C25 | C26 | C13 | 122.4° | 120.1° |
| C25 | C26 | H261 | 118.8° | 119.9° |
| C26 | C25 | H251 | 120.5° | 119.9° |
| C25 | C24 | C15 | 119.0° | 120.1° |
| C25 | C24 | H241 | 120.5° | 119.9° |
| C24 | C25 | H251 | 120.5° | 119.9° |
| C26 | C13 | N12 | 116.8° | 120.0° |
| C26 | C13 | C14 | 118.9° | 119.9° |
| C13 | C26 | H261 | 118.8° | 120.0° |
| C24 | C15 | C14 | 122.1° | 119.9° |
| C24 | C15 | N16 | 117.1° | 120.0° |
| C15 | C24 | H241 | 120.5° | 120.0° |
| N12 | C13 | C14 | 124.3° | 120.1° |
| C13 | N12 | C11 | 129.6° | 120.0° |
| C13 | N12 | H121 | 115.2° | 119.9° |
| C13 | C14 | C15 | 118.5° | 119.9° |
| C13 | C14 | H141 | 120.8° | 120.0° |
| N12 | C11 | N10 | 116.0° | 119.2° |
| N12 | C11 | N27 | 124.0° | 119.2° |
| C11 | N12 | H121 | 115.2° | 120.1° |
| C14 | C15 | N16 | 120.7° | 120.1° |
| C15 | C14 | H141 | 120.8° | 120.1° |
| C15 | N16 | C17 | 118.8° | 120.0° |
| C15 | N16 | H161 | 120.6° | 120.0° |
| C11 | N10 | C09 | 123.3° | 121.0° |
| N10 | C11 | N27 | 120.0° | 121.6° |
| N10 | C09 | C07 | 118.5° | 119.3° |
| N10 | C09 | H091 | 120.8° | 120.4° |
| C11 | N27 | C06 | 120.0° | 120.6° |
| O23 | C17 | N16 | 119.9° | 120.0° |
| O23 | C17 | N18 | 121.2° | 120.0° |
| N16 | C17 | N18 | 118.8° | 120.0° |
| C17 | N16 | H161 | 120.6° | 120.0° |
| C09 | C07 | C06 | 118.6° | 118.4° |
| C09 | C07 | I08 | 118.4° | 120.8° |
| C07 | C09 | H091 | 120.7° | 120.3° |
| C17 | N18 | C19 | 126.4° | 125.7° |
| C17 | N18 | C22 | 125.7° | 125.6° |
| N27 | C06 | C07 | 119.7° | 119.0° |
| N27 | C06 | N05 | 121.0° | 120.5° |
| C19 | N18 | C22 | 107.8° | 108.8° |
| N18 | C19 | C20 | 106.3° | 104.8° |
| N18 | C19 | H191 | 110.2° | 110.3° |
| N18 | C19 | H192 | 110.2° | 110.3° |
| N18 | C22 | C21 | 106.2° | 107.3° |
| N18 | C22 | H222 | 110.3° | 109.9° |
| N18 | C22 | H221 | 110.3° | 110.0° |
| C06 | C07 | I08 | 123.1° | 120.8° |
| C07 | C06 | N05 | 119.3° | 120.5° |
| N01 | C02 | C03 | 118.2° | 109.5° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| N01 | C02 | H022 | 107.2° | 109.5° |
| N01 | C02 | H021 | 107.3° | 109.5° |
| C06 | N05 | C04 | 120.0° | 120.0° |
| C06 | N05 | H051 | 106.8° | 120.0° |
| C02 | C03 | C04 | 116.8° | 109.5° |
| C03 | C02 | H022 | 107.2° | 109.5° |
| C03 | C02 | H021 | 107.2° | 109.4° |
| C02 | C03 | H031 | 107.6° | 109.5° |
| C02 | C03 | H032 | 107.6° | 109.5° |
| C19 | C20 | C21 | 105.9° | 101.6° |
| C19 | C20 | H201 | 110.4° | 111.0° |
| C19 | C20 | H202 | 110.4° | 111.0° |
| C20 | C19 | H191 | 110.2° | 110.4° |
| C20 | C19 | H192 | 110.2° | 110.4° |
| C22 | C21 | C20 | 106.0° | 102.9° |
| C22 | C21 | H211 | 110.3° | 110.7° |
| C22 | C21 | H212 | 110.3° | 110.9° |
| C21 | C22 | H222 | 110.3° | 109.8° |
| C21 | C22 | H221 | 110.3° | 109.9° |
| C03 | C04 | N05 | 116.4° | 109.5° |
| C04 | C03 | H031 | 107.6° | 109.5° |
| C04 | C03 | H032 | 107.6° | 109.4° |
| C03 | C04 | H042 | 107.7° | 109.5° |
| C03 | C04 | H041 | 107.7° | 109.5° |
| N05 | C04 | H042 | 107.7° | 109.4° |
| N05 | C04 | H041 | 107.7° | 109.5° |
| C04 | N05 | H051 | 106.8° | 120.0° |
| C21 | C20 | H201 | 110.4° | 111.0° |
| C21 | C20 | H202 | 110.4° | 110.9° |
| C20 | C21 | H211 | 110.3° | 110.7° |
| C20 | C21 | H212 | 110.3° | 110.7° |
| H201 | C20 | H202 | 109.4° | 110.9° |
| H211 | C21 | H212 | 109.5° | 110.7° |
| H222 | C22 | H221 | 109.5° | 109.9° |
| H012 | N01 | H011 | 109.4° | 111.0° |
| H022 | C02 | H021 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.4° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H251 | 180.0° | 179.9° |
| C25 | C26 | C13 | H261 | 180.0° | 179.9° |
| C26 | C25 | C24 | C15 | 0.3° | 0.2° |
| C25 | C26 | C13 | N12 | 179.4° | 180.0° |
| C25 | C26 | C13 | C14 | 1.8° | 0.4° |
| C26 | C25 | C24 | H241 | 179.7° | 179.9° |
| C24 | C25 | C26 | C13 | 1.3° | 0.1° |
| C25 | C24 | C15 | H241 | 180.0° | 179.7° |
| C25 | C24 | C15 | C14 | 0.3° | 0.3° |
| C25 | C24 | C15 | N16 | 179.5° | 179.8° |
| C24 | C25 | C26 | H261 | 178.6° | 180.0° |
| C26 | C13 | N12 | C14 | 178.7° | 179.6° |
| C26 | C13 | N12 | C11 | 178.1° | 35.9° |
| C26 | C13 | C14 | C15 | 1.2° | 0.3° |
| C26 | C13 | N12 | H121 | 1.9° | 144.5° |
| C26 | C13 | C14 | H141 | 178.8° | 179.7° |
| C13 | C26 | C25 | H251 | 178.6° | 180.0° |
| C24 | C15 | C14 | C13 | 0.2° | 0.0° |
| C24 | C15 | C14 | N16 | 179.8° | 179.9° |
| C24 | C15 | N16 | C17 | 49.7° | 144.7° |
| C24 | C15 | C14 | H141 | 179.8° | 180.0° |
| C24 | C15 | N16 | H161 | 130.3° | 35.4° |
| C15 | C24 | C25 | H251 | 179.7° | 179.7° |
| C13 | N12 | C11 | H121 | 180.0° | 179.7° |
| N12 | C13 | C14 | C15 | 179.9° | 179.9° |
| C13 | N12 | C11 | N10 | 178.6° | 3.9° |
| C13 | N12 | C11 | N27 | 0.9° | 176.5° |
| N12 | C13 | C26 | H261 | 0.6° | 0.1° |
| N12 | C13 | C14 | H141 | 0.1° | 0.0° |
| C14 | C13 | N12 | C11 | 3.1° | 144.5° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 180.0° | 179.9° |
| C14 | C13 | N12 | H121 | 176.9° | 35.2° |
| C14 | C13 | C26 | H261 | 178.2° | 179.7° |
| N12 | C11 | N10 | N27 | 179.4° | 179.6° |
| N12 | C11 | N10 | C09 | 178.9° | 180.0° |
| N12 | C11 | N27 | C06 | 180.0° | 179.7° |
| C14 | C15 | N16 | C17 | 130.1° | 35.2° |
| C14 | C15 | C24 | H241 | 179.7° | 180.0° |
| C14 | C15 | N16 | H161 | 49.9° | 144.7° |
| C15 | N16 | C17 | O23 | 0.7° | 4.0° |
| C15 | N16 | C17 | H161 | 180.0° | 179.9° |
| C15 | N16 | C17 | N18 | 179.5° | 176.0° |
| N16 | C15 | C24 | H241 | 0.5° | 0.1° |
| N16 | C15 | C14 | H141 | 0.0° | 0.1° |
| C11 | N10 | C09 | C07 | 1.3° | 0.1° |
| N10 | C11 | N27 | C06 | 0.6° | 0.7° |
| N10 | C11 | N12 | H121 | 1.5° | 176.4° |
| C11 | N10 | C09 | H091 | 178.7° | 179.9° |
| C09 | N10 | C11 | N27 | 0.5° | 0.4° |
| N10 | C09 | C07 | H091 | 180.0° | 180.0° |
| N10 | C09 | C07 | C06 | 1.0° | 0.1° |
| N10 | C09 | C07 | I08 | 179.4° | 179.9° |
| C11 | N27 | C06 | C07 | 0.8° | 0.6° |
| C11 | N27 | C06 | N05 | 179.6° | 179.7° |
| N27 | C11 | N12 | H121 | 179.1° | 3.2° |
| O23 | C17 | N16 | N18 | 179.8° | 179.9° |
| O23 | C17 | N18 | C19 | 0.0° | 0.1° |
| O23 | C17 | N18 | C22 | 180.0° | 179.8° |
| O23 | C17 | N16 | H161 | 179.3° | 175.9° |
| N16 | C17 | N18 | C19 | 179.8° | 180.0° |
| N16 | C17 | N18 | C22 | 0.2° | 0.1° |
| C09 | C07 | C06 | N27 | 0.0° | 0.3° |
| C09 | C07 | C06 | I08 | 179.5° | 180.0° |
| C09 | C07 | C06 | N05 | 179.6° | 180.0° |
| C17 | N18 | C19 | C22 | 180.0° | 179.9° |
| C17 | N18 | C19 | C20 | 151.1° | 155.9° |
| C17 | N18 | C22 | C21 | 158.6° | 178.9° |
| C17 | N18 | C22 | H222 | 81.9° | 59.5° |
| C17 | N18 | C22 | H221 | 39.2° | 61.6° |
| N18 | C17 | N16 | H161 | 0.5° | 4.0° |
| C17 | N18 | C19 | H191 | 31.6° | 85.3° |
| C17 | N18 | C19 | H192 | 89.4° | 37.0° |
| N27 | C06 | C07 | N05 | 179.6° | 179.7° |
| N27 | C06 | C07 | I08 | 179.5° | 179.7° |
| N27 | C06 | N05 | C04 | 2.4° | 0.4° |
| N27 | C06 | N05 | H051 | 119.1° | 179.7° |
| N18 | C19 | C20 | H191 | 119.5° | 118.8° |
| N18 | C19 | C20 | H192 | 119.5° | 118.8° |
| C19 | N18 | C22 | C21 | 21.4° | 1.0° |
| N18 | C19 | C20 | C21 | 24.6° | 36.9° |
| N18 | C19 | C20 | H201 | 94.8° | 155.1° |
| N18 | C19 | C20 | H202 | 144.1° | 81.1° |
| C19 | N18 | C22 | H222 | 98.1° | 120.4° |
| C19 | N18 | C22 | H221 | 140.8° | 118.5° |
| N18 | C19 | H191 | H192 | 121.5° | 122.2° |
| C22 | N18 | C19 | C20 | 28.9° | 24.1° |
| N18 | C22 | C21 | H222 | 119.5° | 119.4° |
| N18 | C22 | C21 | H221 | 119.5° | 119.6° |
| N18 | C22 | C21 | C20 | 5.7° | 22.2° |
| N18 | C22 | C21 | H211 | 125.1° | 140.5° |
| N18 | C22 | C21 | H212 | 113.7° | 96.2° |
| N18 | C22 | H222 | H221 | 121.5° | 121.2° |
| C22 | N18 | C19 | H191 | 148.4° | 94.8° |
| C22 | N18 | C19 | H192 | 90.6° | 142.9° |
| C07 | C06 | N05 | C04 | 177.2° | 180.0° |
| C07 | C06 | N05 | H051 | 61.3° | 0.1° |
| C06 | C07 | C09 | H091 | 179.0° | 180.0° |
| I08 | C07 | C06 | N05 | 0.1° | 0.0° |
| I08 | C07 | C09 | H091 | 0.6° | 0.0° |
| N01 | C02 | C03 | H022 | 121.2° | 120.1° |
| N01 | C02 | C03 | H021 | 121.3° | 120.0° |
| N01 | C02 | C03 | C04 | 149.9° | 180.0° |
| C02 | N01 | H012 | H011 | 120.0° | 123.9° |
| N01 | C02 | H022 | H021 | 116.1° | 120.0° |
| N01 | C02 | C03 | H031 | 28.8° | 60.0° |
| N01 | C02 | C03 | H032 | 89.1° | 60.0° |
| C06 | N05 | C04 | C03 | 84.9° | 180.0° |
| C06 | N05 | C04 | H051 | 121.5° | 179.9° |
| C06 | N05 | C04 | H042 | 36.1° | 60.1° |
| C06 | N05 | C04 | H041 | 154.2° | 60.0° |
| C02 | C03 | C04 | H031 | 121.1° | 120.1° |
| C02 | C03 | C04 | H032 | 121.1° | 120.0° |
| C02 | C03 | C04 | N05 | 146.6° | 179.9° |
| C03 | C02 | N01 | H012 | 180.0° | 180.0° |
| C03 | C02 | N01 | H011 | 60.0° | 56.1° |
| C03 | C02 | H022 | H021 | 116.0° | 119.9° |
| C02 | C03 | H031 | H032 | 116.6° | 120.0° |
| C02 | C03 | C04 | H042 | 25.6° | 60.0° |
| C02 | C03 | C04 | H041 | 92.4° | 60.0° |
| C19 | C20 | C21 | C22 | 11.4° | 35.4° |
| C19 | C20 | C21 | H201 | 119.4° | 118.1° |
| C19 | C20 | C21 | H202 | 119.5° | 118.1° |
| C19 | C20 | H201 | H202 | 121.7° | 123.9° |
| C19 | C20 | C21 | H211 | 108.0° | 153.8° |
| C19 | C20 | C21 | H212 | 130.9° | 83.0° |
| C20 | C19 | H191 | H192 | 121.4° | 122.4° |
| C22 | C21 | C20 | H211 | 119.5° | 118.4° |
| C22 | C21 | C20 | H212 | 119.4° | 118.5° |
| C22 | C21 | C20 | H201 | 108.0° | 153.6° |
| C22 | C21 | C20 | H202 | 130.9° | 82.6° |
| C22 | C21 | H211 | H212 | 121.6° | 123.4° |
| C21 | C22 | H222 | H221 | 121.5° | 121.0° |
| C03 | C04 | N05 | H042 | 121.0° | 120.0° |
| C03 | C04 | N05 | H041 | 121.0° | 120.0° |
| C04 | C03 | C02 | H022 | 88.9° | 59.9° |
| C04 | C03 | C02 | H021 | 28.6° | 60.0° |
| C04 | C03 | H031 | H032 | 116.7° | 119.9° |
| C03 | C04 | H042 | H041 | 116.8° | 120.0° |
| C03 | C04 | N05 | H051 | 36.6° | 0.0° |
| N05 | C04 | C03 | H031 | 92.3° | 60.0° |
| N05 | C04 | C03 | H032 | 25.6° | 59.9° |
| N05 | C04 | H042 | H041 | 116.9° | 120.0° |
| C21 | C20 | H201 | H202 | 121.7° | 123.8° |
| C20 | C21 | H211 | H212 | 121.6° | 123.1° |
| C20 | C21 | C22 | H222 | 113.8° | 97.3° |
| C20 | C21 | C22 | H221 | 125.2° | 141.8° |
| C21 | C20 | C19 | H191 | 144.1° | 81.9° |
| C21 | C20 | C19 | H192 | 94.9° | 155.8° |
| H201 | C20 | C21 | H211 | 132.5° | 88.1° |
| H201 | C20 | C21 | H212 | 11.4° | 35.1° |
| H201 | C20 | C19 | H191 | 24.7° | 36.3° |
| H201 | C20 | C19 | H192 | 145.7° | 86.1° |
| H202 | C20 | C21 | H211 | 11.4° | 35.8° |
| H202 | C20 | C21 | H212 | 109.7° | 158.9° |
| H202 | C20 | C19 | H191 | 96.4° | 160.1° |
| H202 | C20 | C19 | H192 | 24.6° | 37.7° |
| H211 | C21 | C22 | H222 | 5.7° | 21.1° |
| H211 | C21 | C22 | H221 | 115.4° | 99.9° |
| H212 | C21 | C22 | H222 | 126.8° | 144.4° |
| H212 | C21 | C22 | H221 | 5.7° | 23.4° |
| H241 | C24 | C25 | H251 | 0.3° | 0.0° |
| H261 | C26 | C25 | H251 | 1.4° | 0.1° |
| H012 | N01 | C02 | H022 | 58.7° | 60.0° |
| H012 | N01 | C02 | H021 | 58.8° | 60.0° |
| H011 | N01 | C02 | H022 | 61.2° | 64.0° |
| H011 | N01 | C02 | H021 | 178.7° | 176.1° |
| H022 | C02 | C03 | H031 | 150.0° | 180.0° |
| H022 | C02 | C03 | H032 | 32.2° | 60.0° |
| H021 | C02 | C03 | H031 | 92.5° | 60.1° |
| H021 | C02 | C03 | H032 | 149.6° | 179.9° |
| H031 | C03 | C04 | H042 | 146.7° | 179.9° |
| H031 | C03 | C04 | H041 | 28.7° | 60.0° |
| H032 | C03 | C04 | H042 | 95.4° | 60.0° |
| H032 | C03 | C04 | H041 | 146.6° | 180.0° |
| H042 | C04 | N05 | H051 | 157.6° | 120.0° |
| H041 | C04 | N05 | H051 | 84.4° | 120.0° |
