7WI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N3 | sing | 1.40Å | 1.42Å | |
| C1 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.37Å | |
| C4 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL9 | sing | 1.74Å | 1.74Å | |
| C6 | N10 | sing | 1.35Å | 1.35Å | |
| C6 | O11 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N10 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | O14 | sing | 1.43Å | 1.41Å | |
| O14 | C15 | sing | 1.43Å | 1.41Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 123.4° | 120.1° |
| C2 | C1 | C4 | 120.0° | 119.8° |
| C1 | C2 | C5 | 118.8° | 120.0° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| N3 | C1 | C4 | 116.7° | 120.1° |
| C1 | N3 | C6 | 128.0° | 120.0° |
| C1 | N3 | H3 | 116.0° | 120.0° |
| C1 | C4 | C7 | 120.0° | 120.0° |
| C1 | C4 | H4 | 120.0° | 120.0° |
| C2 | C5 | C8 | 121.9° | 120.0° |
| C2 | C5 | CL9 | 119.0° | 120.0° |
| C5 | C2 | H2 | 120.6° | 120.0° |
| N3 | C6 | N10 | 113.6° | 120.1° |
| N3 | C6 | O11 | 123.6° | 120.0° |
| C6 | N3 | H3 | 116.0° | 120.0° |
| C4 | C7 | C8 | 120.6° | 120.0° |
| C7 | C4 | H4 | 120.0° | 120.0° |
| C4 | C7 | H7 | 119.7° | 120.0° |
| C8 | C5 | CL9 | 119.1° | 120.0° |
| C5 | C8 | C7 | 118.7° | 120.1° |
| C5 | C8 | H8 | 120.6° | 120.0° |
| N10 | C6 | O11 | 122.8° | 120.0° |
| C6 | N10 | C12 | 123.1° | 120.0° |
| C6 | N10 | H10 | 118.5° | 119.9° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C7 | C8 | H8 | 120.6° | 119.9° |
| N10 | C12 | C13 | 111.8° | 109.4° |
| C12 | N10 | H10 | 118.4° | 120.0° |
| N10 | C12 | H121 | 108.9° | 109.5° |
| N10 | C12 | H122 | 108.9° | 109.5° |
| C12 | C13 | O14 | 107.1° | 109.5° |
| C13 | C12 | H121 | 108.9° | 109.5° |
| C13 | C12 | H122 | 108.9° | 109.5° |
| C12 | C13 | H131 | 110.0° | 109.4° |
| C12 | C13 | H132 | 110.0° | 109.5° |
| C13 | O14 | C15 | 112.0° | 114.0° |
| O14 | C13 | H131 | 110.0° | 109.5° |
| O14 | C13 | H132 | 110.1° | 109.5° |
| O14 | C15 | H151 | 109.5° | 109.4° |
| O14 | C15 | H152 | 109.5° | 109.4° |
| O14 | C15 | H153 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 178.5° | 179.7° |
| C1 | C2 | C5 | H2 | 180.0° | 180.0° |
| C2 | C1 | N3 | C6 | 45.0° | 33.3° |
| C2 | C1 | C4 | C7 | 0.6° | 0.1° |
| C1 | C2 | C5 | C8 | 0.8° | 0.0° |
| C1 | C2 | C5 | CL9 | 179.1° | 180.0° |
| C2 | C1 | N3 | H3 | 135.0° | 146.7° |
| C2 | C1 | C4 | H4 | 179.4° | 180.0° |
| N3 | C1 | C2 | C5 | 179.4° | 180.0° |
| C1 | N3 | C6 | H3 | 180.0° | 180.0° |
| N3 | C1 | C4 | C7 | 177.9° | 179.7° |
| C1 | N3 | C6 | N10 | 166.4° | 174.7° |
| C1 | N3 | C6 | O11 | 13.2° | 5.3° |
| N3 | C1 | C2 | H2 | 0.6° | 0.0° |
| N3 | C1 | C4 | H4 | 2.0° | 0.4° |
| C4 | C1 | C2 | C5 | 0.9° | 0.3° |
| C4 | C1 | N3 | C6 | 136.5° | 146.4° |
| C1 | C4 | C7 | H4 | 180.0° | 179.9° |
| C1 | C4 | C7 | C8 | 2.5° | 0.5° |
| C4 | C1 | C2 | H2 | 179.1° | 179.7° |
| C4 | C1 | N3 | H3 | 43.5° | 33.6° |
| C1 | C4 | C7 | H7 | 177.5° | 179.9° |
| C2 | C5 | C8 | CL9 | 179.9° | 180.0° |
| C2 | C5 | C8 | C7 | 1.0° | 0.6° |
| C2 | C5 | C8 | H8 | 179.0° | 179.9° |
| N3 | C6 | N10 | O11 | 179.6° | 180.0° |
| N3 | C6 | N10 | C12 | 176.7° | 180.0° |
| N3 | C6 | N10 | H10 | 3.3° | 0.0° |
| C4 | C7 | C8 | C5 | 2.6° | 0.8° |
| C4 | C7 | C8 | H7 | 180.0° | 179.4° |
| C4 | C7 | C8 | H8 | 177.4° | 179.8° |
| C5 | C8 | C7 | H8 | 180.0° | 179.4° |
| C8 | C5 | C2 | H2 | 179.2° | 180.0° |
| C5 | C8 | C7 | H7 | 177.4° | 179.7° |
| CL9 | C5 | C8 | C7 | 179.1° | 179.4° |
| CL9 | C5 | C2 | H2 | 0.9° | 0.0° |
| CL9 | C5 | C8 | H8 | 0.9° | 0.0° |
| C6 | N10 | C12 | H10 | 180.0° | 180.0° |
| C6 | N10 | C12 | C13 | 119.2° | 180.0° |
| N10 | C6 | N3 | H3 | 13.6° | 5.3° |
| C6 | N10 | C12 | H121 | 120.5° | 60.0° |
| C6 | N10 | C12 | H122 | 1.1° | 60.0° |
| O11 | C6 | N10 | C12 | 2.9° | 0.0° |
| O11 | C6 | N3 | H3 | 166.8° | 174.7° |
| O11 | C6 | N10 | H10 | 177.1° | 180.0° |
| C8 | C7 | C4 | H4 | 177.6° | 179.4° |
| N10 | C12 | C13 | H121 | 120.3° | 120.0° |
| N10 | C12 | C13 | H122 | 120.3° | 120.0° |
| N10 | C12 | C13 | O14 | 142.7° | 65.0° |
| N10 | C12 | H121 | H122 | 119.0° | 120.0° |
| N10 | C12 | C13 | H131 | 97.7° | 175.0° |
| N10 | C12 | C13 | H132 | 23.1° | 55.0° |
| C12 | C13 | O14 | H131 | 119.6° | 120.0° |
| C12 | C13 | O14 | H132 | 119.6° | 120.0° |
| C12 | C13 | O14 | C15 | 174.3° | 179.9° |
| C13 | C12 | N10 | H10 | 60.8° | 0.0° |
| C13 | C12 | H121 | H122 | 118.9° | 120.0° |
| C12 | C13 | H131 | H132 | 121.1° | 120.0° |
| O14 | C13 | C12 | H121 | 22.4° | 55.0° |
| O14 | C13 | C12 | H122 | 96.9° | 175.0° |
| O14 | C13 | H131 | H132 | 121.1° | 120.0° |
| C13 | O14 | C15 | H151 | 180.0° | 60.1° |
| C13 | O14 | C15 | H152 | 60.0° | 180.0° |
| C13 | O14 | C15 | H153 | 60.0° | 59.9° |
| C15 | O14 | C13 | H131 | 66.0° | 60.0° |
| C15 | O14 | C13 | H132 | 54.7° | 60.0° |
| O14 | C15 | H151 | H152 | 120.0° | 119.9° |
| O14 | C15 | H151 | H153 | 120.0° | 120.0° |
| O14 | C15 | H152 | H153 | 120.0° | 120.1° |
| H4 | C4 | C7 | H7 | 2.4° | 0.1° |
| H7 | C7 | C8 | H8 | 2.6° | 0.4° |
| H10 | N10 | C12 | H121 | 59.5° | 120.0° |
| H10 | N10 | C12 | H122 | 178.9° | 120.0° |
| H121 | C12 | C13 | H131 | 142.0° | 65.1° |
| H121 | C12 | C13 | H132 | 97.3° | 175.0° |
| H122 | C12 | C13 | H131 | 22.7° | 55.0° |
| H122 | C12 | C13 | H132 | 143.4° | 65.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
