83Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C19 | sing | 1.39Å | 1.38Å | |
| C19 | N18 | doub | 1.32Å | 1.39Å | Aromatic |
| C19 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| N18 | C8 | sing | 1.33Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N9 | sing | 1.47Å | 1.49Å | |
| C17 | C16 | sing | 1.53Å | 1.60Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | S4 | sing | 1.76Å | 1.81Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| S4 | C5 | sing | 1.76Å | 1.78Å | |
| C5 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | CL2 | sing | 1.74Å | 1.71Å | |
| C2 | CL1 | sing | 1.74Å | 1.72Å | |
| C8 | N9 | sing | 1.39Å | 1.42Å | |
| C8 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| N9 | C10 | sing | 1.47Å | 1.58Å | |
| C16 | C12 | sing | 1.53Å | 1.47Å | |
| N6 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C7 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N14 | H1 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N20 | H202 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | C19 | N18 | 116.0° | 120.1° |
| N20 | C19 | C5 | 120.2° | 120.1° |
| C19 | N20 | H201 | 109.5° | 119.9° |
| C19 | N20 | H202 | 109.4° | 120.0° |
| N18 | C19 | C5 | 123.7° | 119.8° |
| C19 | N18 | C8 | 117.6° | 120.0° |
| C19 | C5 | S4 | 121.3° | 120.1° |
| C19 | C5 | N6 | 117.2° | 119.9° |
| N18 | C8 | N9 | 120.7° | 120.0° |
| N18 | C8 | C7 | 117.6° | 120.1° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | C3 | 121.9° | 120.0° |
| C22 | C21 | H211 | 119.0° | 120.0° |
| C21 | C22 | H221 | 119.8° | 119.9° |
| C22 | C23 | C24 | 118.1° | 120.2° |
| C23 | C22 | H221 | 119.8° | 120.0° |
| C22 | C23 | H231 | 121.0° | 119.9° |
| C21 | C3 | S4 | 118.7° | 120.1° |
| C21 | C3 | C2 | 116.6° | 119.9° |
| C3 | C21 | H211 | 119.0° | 120.1° |
| N9 | C17 | C16 | 114.1° | 109.5° |
| C17 | N9 | C8 | 122.4° | 111.0° |
| C17 | N9 | C10 | 105.8° | 111.2° |
| N9 | C17 | H171 | 108.3° | 109.5° |
| N9 | C17 | H172 | 108.3° | 109.5° |
| C17 | C16 | C12 | 113.9° | 109.3° |
| C16 | C17 | H171 | 108.3° | 109.5° |
| C16 | C17 | H172 | 108.3° | 109.5° |
| C17 | C16 | H161 | 108.3° | 109.5° |
| C17 | C16 | H162 | 108.3° | 109.5° |
| C23 | C24 | C2 | 121.4° | 120.0° |
| C23 | C24 | CL2 | 117.3° | 120.0° |
| C24 | C23 | H231 | 120.9° | 119.9° |
| S4 | C3 | C2 | 124.7° | 120.0° |
| C3 | S4 | C5 | 117.8° | 103.0° |
| C3 | C2 | C24 | 121.5° | 119.9° |
| C3 | C2 | CL1 | 122.8° | 120.1° |
| S4 | C5 | N6 | 121.5° | 120.0° |
| C5 | N6 | C7 | 119.9° | 120.1° |
| C2 | C24 | CL2 | 121.3° | 120.0° |
| C24 | C2 | CL1 | 115.8° | 120.1° |
| N9 | C8 | C7 | 121.7° | 120.0° |
| C8 | N9 | C10 | 122.7° | 111.0° |
| C8 | C7 | N6 | 123.9° | 120.2° |
| C8 | C7 | H071 | 118.1° | 119.9° |
| N9 | C10 | C11 | 114.7° | 109.5° |
| N9 | C10 | H102 | 108.2° | 109.4° |
| N9 | C10 | H101 | 108.2° | 109.5° |
| C16 | C12 | C15 | 110.9° | 109.5° |
| C16 | C12 | C13 | 106.1° | 109.6° |
| C16 | C12 | C11 | 111.4° | 109.1° |
| C12 | C16 | H161 | 108.3° | 109.5° |
| C12 | C16 | H162 | 108.4° | 109.5° |
| N6 | C7 | H071 | 118.1° | 119.9° |
| C15 | C12 | C13 | 111.2° | 109.5° |
| C15 | C12 | C11 | 108.8° | 109.5° |
| C12 | C15 | H153 | 109.5° | 109.5° |
| C12 | C15 | H151 | 109.4° | 109.4° |
| C12 | C15 | H152 | 109.4° | 109.5° |
| C13 | C12 | C11 | 108.5° | 109.5° |
| C12 | C13 | N14 | 115.5° | 109.4° |
| C12 | C13 | H132 | 107.9° | 109.5° |
| C12 | C13 | H131 | 107.9° | 109.5° |
| C12 | C11 | C10 | 114.8° | 109.3° |
| C12 | C11 | H112 | 108.1° | 109.5° |
| C12 | C11 | H111 | 108.1° | 109.5° |
| C11 | C10 | H102 | 108.1° | 109.5° |
| C11 | C10 | H101 | 108.2° | 109.5° |
| C10 | C11 | H112 | 108.1° | 109.5° |
| C10 | C11 | H111 | 108.1° | 109.5° |
| N14 | C13 | H132 | 107.9° | 109.5° |
| N14 | C13 | H131 | 107.9° | 109.4° |
| C13 | N14 | H1 | 109.5° | 111.0° |
| C13 | N14 | H142 | 109.4° | 111.0° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.6° |
| H1 | N14 | H142 | 109.5° | 111.0° |
| H201 | N20 | H202 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C19 | N18 | C5 | 179.4° | 180.0° |
| N20 | C19 | N18 | C8 | 179.8° | 180.0° |
| N20 | C19 | C5 | S4 | 0.7° | 0.3° |
| N20 | C19 | C5 | N6 | 179.7° | 180.0° |
| C19 | N20 | H201 | H202 | 120.0° | 180.0° |
| N18 | C19 | C5 | S4 | 180.0° | 179.7° |
| N18 | C19 | C5 | N6 | 0.9° | 0.0° |
| C19 | N18 | C8 | N9 | 179.6° | 179.9° |
| C19 | N18 | C8 | C7 | 0.2° | 0.0° |
| N18 | C19 | N20 | H201 | 0.0° | 0.1° |
| N18 | C19 | N20 | H202 | 120.0° | 180.0° |
| C5 | C19 | N18 | C8 | 0.4° | 0.1° |
| C19 | C5 | S4 | C3 | 127.3° | 174.9° |
| C19 | C5 | S4 | N6 | 179.0° | 179.7° |
| C19 | C5 | N6 | C7 | 1.1° | 0.1° |
| C5 | C19 | N20 | H201 | 179.4° | 180.0° |
| C5 | C19 | N20 | H202 | 59.4° | 0.0° |
| N18 | C8 | N9 | C17 | 11.5° | 0.0° |
| N18 | C8 | N9 | C7 | 179.4° | 179.9° |
| N18 | C8 | N9 | C10 | 153.8° | 124.2° |
| N18 | C8 | C7 | N6 | 0.4° | 0.1° |
| N18 | C8 | C7 | H071 | 179.6° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C22 | C21 | C3 | H211 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C22 | C21 | C3 | S4 | 179.7° | 179.7° |
| C22 | C21 | C3 | C2 | 0.0° | 0.3° |
| C21 | C22 | C23 | H231 | 179.7° | 179.9° |
| C23 | C22 | C21 | C3 | 0.1° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C2 | 0.4° | 0.4° |
| C22 | C23 | C24 | CL2 | 179.5° | 179.7° |
| C23 | C22 | C21 | H211 | 179.9° | 179.8° |
| C21 | C3 | S4 | C2 | 179.6° | 180.0° |
| C21 | C3 | S4 | C5 | 21.8° | 104.0° |
| C21 | C3 | C2 | C24 | 0.2° | 0.6° |
| C21 | C3 | C2 | CL1 | 179.9° | 179.4° |
| C3 | C21 | C22 | H221 | 179.9° | 180.0° |
| N9 | C17 | C16 | H171 | 120.7° | 120.0° |
| N9 | C17 | C16 | H172 | 120.7° | 120.0° |
| C17 | N9 | C8 | C10 | 142.3° | 124.2° |
| C17 | N9 | C8 | C7 | 167.9° | 180.0° |
| N9 | C17 | C16 | C12 | 54.2° | 59.2° |
| C17 | N9 | C10 | C11 | 53.7° | 61.7° |
| C17 | N9 | C10 | H102 | 67.1° | 58.3° |
| C17 | N9 | C10 | H101 | 174.5° | 178.2° |
| N9 | C17 | H171 | H172 | 117.9° | 120.0° |
| N9 | C17 | C16 | H161 | 66.4° | 179.1° |
| N9 | C17 | C16 | H162 | 174.8° | 60.7° |
| C16 | C17 | N9 | C8 | 94.9° | 174.1° |
| C16 | C17 | N9 | C10 | 52.7° | 61.7° |
| C17 | C16 | C12 | H161 | 120.6° | 119.9° |
| C17 | C16 | C12 | H162 | 120.7° | 119.9° |
| C17 | C16 | C12 | C15 | 73.5° | 177.6° |
| C17 | C16 | C12 | C13 | 165.6° | 62.2° |
| C17 | C16 | C12 | C11 | 47.8° | 57.7° |
| C16 | C17 | H171 | H172 | 117.9° | 120.0° |
| C17 | C16 | H161 | H162 | 118.0° | 120.1° |
| C23 | C24 | C2 | C3 | 0.3° | 0.6° |
| C23 | C24 | C2 | CL2 | 179.9° | 179.4° |
| C23 | C24 | C2 | CL1 | 179.7° | 179.4° |
| C24 | C23 | C22 | H221 | 179.7° | 180.0° |
| C3 | S4 | C5 | N6 | 51.7° | 4.8° |
| S4 | C3 | C2 | C24 | 179.8° | 179.4° |
| S4 | C3 | C2 | CL1 | 0.3° | 0.6° |
| S4 | C3 | C21 | H211 | 0.3° | 0.0° |
| C2 | C3 | S4 | C5 | 157.8° | 76.0° |
| C3 | C2 | C24 | CL1 | 179.9° | 180.0° |
| C3 | C2 | C24 | CL2 | 179.6° | 180.0° |
| C2 | C3 | C21 | H211 | 179.9° | 180.0° |
| S4 | C5 | N6 | C7 | 179.8° | 179.8° |
| C5 | N6 | C7 | C8 | 0.9° | 0.1° |
| C5 | N6 | C7 | H071 | 179.1° | 180.0° |
| C2 | C24 | C23 | H231 | 179.6° | 179.7° |
| CL2 | C24 | C2 | CL1 | 0.3° | 0.0° |
| CL2 | C24 | C23 | H231 | 0.5° | 0.3° |
| N9 | C8 | C7 | N6 | 179.9° | 180.0° |
| C8 | N9 | C10 | C11 | 93.9° | 174.2° |
| C8 | N9 | C10 | H102 | 145.4° | 65.8° |
| C8 | N9 | C10 | H101 | 26.9° | 54.1° |
| C8 | N9 | C17 | H171 | 25.7° | 54.1° |
| C8 | N9 | C17 | H172 | 144.3° | 65.8° |
| N9 | C8 | C7 | H071 | 0.1° | 0.1° |
| C7 | C8 | N9 | C10 | 25.6° | 55.7° |
| C8 | C7 | N6 | H071 | 180.0° | 179.9° |
| N9 | C10 | C11 | C12 | 53.4° | 59.2° |
| N9 | C10 | C11 | H102 | 120.8° | 120.0° |
| N9 | C10 | C11 | H101 | 120.8° | 120.1° |
| N9 | C10 | H102 | H101 | 117.6° | 120.0° |
| C10 | N9 | C17 | H171 | 173.4° | 178.3° |
| C10 | N9 | C17 | H172 | 68.0° | 58.3° |
| N9 | C10 | C11 | H112 | 67.4° | 60.8° |
| N9 | C10 | C11 | H111 | 174.2° | 179.2° |
| C16 | C12 | C15 | C13 | 117.8° | 120.2° |
| C16 | C12 | C15 | C11 | 122.8° | 119.7° |
| C16 | C12 | C13 | C11 | 119.7° | 119.7° |
| C16 | C12 | C11 | C10 | 48.9° | 57.6° |
| C16 | C12 | C13 | N14 | 68.6° | 60.2° |
| C16 | C12 | C13 | H132 | 52.3° | 179.9° |
| C16 | C12 | C13 | H131 | 170.5° | 59.8° |
| C16 | C12 | C15 | H153 | 180.0° | 60.2° |
| C16 | C12 | C15 | H151 | 60.0° | 59.8° |
| C16 | C12 | C15 | H152 | 60.0° | 179.8° |
| C12 | C16 | C17 | H171 | 174.9° | 179.2° |
| C12 | C16 | C17 | H172 | 66.5° | 60.8° |
| C16 | C12 | C11 | H112 | 71.9° | 62.3° |
| C16 | C12 | C11 | H111 | 169.7° | 177.6° |
| C12 | C16 | H161 | H162 | 118.0° | 120.1° |
| C15 | C12 | C13 | C11 | 119.6° | 120.1° |
| C15 | C12 | C11 | C10 | 73.6° | 177.6° |
| C15 | C12 | C13 | N14 | 170.7° | 60.0° |
| C15 | C12 | C13 | H132 | 68.4° | 59.9° |
| C15 | C12 | C13 | H131 | 49.8° | 180.0° |
| C12 | C15 | H153 | H151 | 120.0° | 120.0° |
| C12 | C15 | H153 | H152 | 120.0° | 120.0° |
| C12 | C15 | H151 | H152 | 120.0° | 119.9° |
| C15 | C12 | C11 | H112 | 165.6° | 57.6° |
| C15 | C12 | C11 | H111 | 47.2° | 62.5° |
| C15 | C12 | C16 | H161 | 165.8° | 62.5° |
| C15 | C12 | C16 | H162 | 47.1° | 57.6° |
| C13 | C12 | C11 | C10 | 165.3° | 62.3° |
| C12 | C13 | N14 | H132 | 120.9° | 120.0° |
| C12 | C13 | N14 | H131 | 120.9° | 120.0° |
| C12 | C13 | H132 | H131 | 117.2° | 120.0° |
| C13 | C12 | C15 | H153 | 62.3° | 60.0° |
| C13 | C12 | C15 | H151 | 57.8° | 179.9° |
| C13 | C12 | C15 | H152 | 177.7° | 60.0° |
| C13 | C12 | C11 | H112 | 44.5° | 177.7° |
| C13 | C12 | C11 | H111 | 74.0° | 57.6° |
| C13 | C12 | C16 | H161 | 45.0° | 57.7° |
| C13 | C12 | C16 | H162 | 73.7° | 177.8° |
| C12 | C13 | N14 | H1 | 180.0° | 56.1° |
| C12 | C13 | N14 | H142 | 60.0° | 180.0° |
| C12 | C11 | C10 | H112 | 120.8° | 120.0° |
| C12 | C11 | C10 | H111 | 120.8° | 120.0° |
| C11 | C12 | C13 | N14 | 51.1° | 179.8° |
| C12 | C11 | C10 | H102 | 67.3° | 60.8° |
| C12 | C11 | C10 | H101 | 174.2° | 179.2° |
| C11 | C12 | C13 | H132 | 172.0° | 60.2° |
| C11 | C12 | C13 | H131 | 69.8° | 59.9° |
| C11 | C12 | C15 | H153 | 57.2° | 179.8° |
| C11 | C12 | C15 | H151 | 177.2° | 59.8° |
| C11 | C12 | C15 | H152 | 62.8° | 60.1° |
| C12 | C11 | H112 | H111 | 117.6° | 120.1° |
| C11 | C12 | C16 | H161 | 72.8° | 177.6° |
| C11 | C12 | C16 | H162 | 168.4° | 62.3° |
| C11 | C10 | H102 | H101 | 117.6° | 120.0° |
| C10 | C11 | H112 | H111 | 117.6° | 120.0° |
| N14 | C13 | H132 | H131 | 117.2° | 120.0° |
| C13 | N14 | H1 | H142 | 120.0° | 123.9° |
| H102 | C10 | C11 | H112 | 171.9° | 179.2° |
| H102 | C10 | C11 | H111 | 53.4° | 59.2° |
| H101 | C10 | C11 | H112 | 53.4° | 59.3° |
| H101 | C10 | C11 | H111 | 65.0° | 60.8° |
| H132 | C13 | N14 | H1 | 59.1° | 63.9° |
| H132 | C13 | N14 | H142 | 179.1° | 60.0° |
| H131 | C13 | N14 | H1 | 59.1° | 176.1° |
| H131 | C13 | N14 | H142 | 60.9° | 60.1° |
| H153 | C15 | H151 | H152 | 120.0° | 120.1° |
| H171 | C17 | C16 | H161 | 54.3° | 60.9° |
| H171 | C17 | C16 | H162 | 64.5° | 59.3° |
| H172 | C17 | C16 | H161 | 172.9° | 59.1° |
| H172 | C17 | C16 | H162 | 54.1° | 179.3° |
| H211 | C21 | C22 | H221 | 0.1° | 0.3° |
| H221 | C22 | C23 | H231 | 0.3° | 0.0° |
