LQ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.33Å | 1.43Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.52Å | Aromatic |
| C08 | S09 | sing | 1.76Å | 1.62Å | Aromatic |
| C06 | C05 | doub | 1.33Å | 1.43Å | Aromatic |
| S09 | C05 | sing | 1.76Å | 1.62Å | Aromatic |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.46Å | |
| C10 | N03 | sing | 1.47Å | 1.47Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.47Å | |
| C27 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | C14 | sing | 1.48Å | 1.53Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.39Å | |
| O16 | C17 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C24 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| N13 | H132 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 109.8° | 114.9° |
| C07 | C08 | S09 | 109.5° | 109.6° |
| C08 | C07 | H071 | 125.1° | 122.6° |
| C07 | C08 | H081 | 125.2° | 125.2° |
| C07 | C06 | C05 | 110.1° | 114.9° |
| C07 | C06 | H061 | 124.9° | 122.6° |
| C06 | C07 | H071 | 125.1° | 122.5° |
| C08 | S09 | C05 | 101.2° | 91.0° |
| S09 | C08 | H081 | 125.3° | 125.2° |
| C06 | C05 | S09 | 109.4° | 109.6° |
| C06 | C05 | C04 | 125.2° | 125.2° |
| C05 | C06 | H061 | 125.0° | 122.5° |
| S09 | C05 | C04 | 125.4° | 125.2° |
| N13 | C12 | C11 | 110.3° | 109.5° |
| N13 | C12 | H122 | 109.3° | 109.5° |
| N13 | C12 | H121 | 109.3° | 109.5° |
| C12 | N13 | H131 | 109.5° | 111.0° |
| C12 | N13 | H132 | 109.4° | 111.0° |
| C12 | C11 | C10 | 111.7° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.4° |
| C11 | C12 | H122 | 109.2° | 109.4° |
| C11 | C12 | H121 | 109.2° | 109.5° |
| C11 | C10 | N03 | 113.3° | 109.4° |
| C11 | C10 | H101 | 108.5° | 109.5° |
| C11 | C10 | H102 | 108.5° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.5° |
| C10 | C11 | H112 | 108.9° | 109.5° |
| C05 | C04 | N03 | 114.0° | 109.5° |
| C05 | C04 | H042 | 108.3° | 109.5° |
| C05 | C04 | H041 | 108.3° | 109.5° |
| C04 | N03 | C10 | 119.4° | 120.0° |
| C04 | N03 | C02 | 119.0° | 120.0° |
| N03 | C04 | H042 | 108.3° | 109.4° |
| N03 | C04 | H041 | 108.3° | 109.5° |
| C10 | N03 | C02 | 121.5° | 120.0° |
| N03 | C10 | H101 | 108.5° | 109.4° |
| N03 | C10 | H102 | 108.5° | 109.4° |
| C27 | C28 | C14 | 120.0° | 119.9° |
| C28 | C27 | C26 | 120.2° | 120.3° |
| C28 | C27 | H271 | 119.9° | 119.8° |
| C27 | C28 | H281 | 120.0° | 120.0° |
| C28 | C14 | C02 | 120.8° | 120.2° |
| C28 | C14 | C15 | 119.9° | 119.6° |
| C14 | C28 | H281 | 120.0° | 120.1° |
| N03 | C02 | O01 | 120.7° | 120.0° |
| N03 | C02 | C14 | 122.7° | 120.0° |
| C27 | C26 | C25 | 119.8° | 120.3° |
| C27 | C26 | H261 | 120.1° | 119.8° |
| C26 | C27 | H271 | 119.9° | 119.8° |
| O01 | C02 | C14 | 116.5° | 120.0° |
| C02 | C14 | C15 | 119.3° | 120.2° |
| C14 | C15 | C25 | 120.3° | 119.7° |
| C14 | C15 | O16 | 119.7° | 120.1° |
| C26 | C25 | C15 | 119.9° | 120.1° |
| C26 | C25 | H251 | 120.1° | 119.9° |
| C25 | C26 | H261 | 120.1° | 119.9° |
| C25 | C15 | O16 | 120.1° | 120.2° |
| C15 | C25 | H251 | 120.0° | 120.0° |
| C15 | O16 | C17 | 112.2° | 117.0° |
| O16 | C17 | C18 | 108.8° | 109.5° |
| O16 | C17 | H172 | 109.6° | 109.5° |
| O16 | C17 | H171 | 109.6° | 109.4° |
| C17 | C18 | C24 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H172 | 109.6° | 109.5° |
| C18 | C17 | H171 | 109.7° | 109.5° |
| C18 | C24 | C23 | 119.9° | 120.0° |
| C24 | C18 | C19 | 120.2° | 120.0° |
| C18 | C24 | H241 | 120.0° | 120.0° |
| C24 | C23 | C22 | 119.7° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C18 | C19 | H191 | 120.1° | 120.0° |
| C23 | C22 | C20 | 120.1° | 120.0° |
| C23 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | H231 | 120.2° | 120.0° |
| C19 | C20 | C22 | 120.2° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C20 | C19 | H191 | 120.1° | 120.0° |
| C22 | C20 | C21 | 120.1° | 120.0° |
| C20 | C22 | H221 | 119.9° | 120.0° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H131 | N13 | H132 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H071 | 180.0° | 179.7° |
| C07 | C08 | S09 | H081 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.3° | 0.1° |
| C07 | C08 | S09 | C05 | 0.1° | 0.4° |
| C08 | C07 | C06 | H061 | 179.7° | 180.0° |
| C06 | C07 | C08 | S09 | 0.1° | 0.3° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | S09 | 0.3° | 0.2° |
| C07 | C06 | C05 | C04 | 179.8° | 179.9° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C08 | S09 | C05 | C06 | 0.3° | 0.3° |
| C08 | S09 | C05 | C04 | 179.8° | 179.9° |
| S09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C06 | C05 | S09 | C04 | 179.5° | 179.7° |
| C06 | C05 | C04 | N03 | 82.4° | 90.0° |
| C06 | C05 | C04 | H042 | 38.3° | 150.1° |
| C06 | C05 | C04 | H041 | 157.0° | 30.0° |
| C05 | C06 | C07 | H071 | 179.7° | 179.8° |
| S09 | C05 | C04 | N03 | 97.1° | 90.3° |
| S09 | C05 | C04 | H042 | 142.3° | 29.7° |
| S09 | C05 | C04 | H041 | 23.6° | 149.7° |
| S09 | C05 | C06 | H061 | 179.7° | 179.7° |
| C05 | S09 | C08 | H081 | 179.9° | 179.9° |
| N13 | C12 | C11 | H122 | 120.1° | 120.0° |
| N13 | C12 | C11 | H121 | 120.1° | 120.1° |
| N13 | C12 | C11 | C10 | 68.1° | 180.0° |
| N13 | C12 | C11 | H111 | 171.6° | 60.0° |
| N13 | C12 | C11 | H112 | 52.2° | 60.0° |
| N13 | C12 | H122 | H121 | 119.6° | 120.0° |
| C12 | N13 | H131 | H132 | 120.0° | 124.0° |
| C12 | C11 | C10 | H111 | 120.3° | 120.0° |
| C12 | C11 | C10 | H112 | 120.3° | 120.0° |
| C12 | C11 | C10 | N03 | 168.3° | 180.0° |
| C12 | C11 | C10 | H101 | 71.2° | 60.1° |
| C12 | C11 | C10 | H102 | 47.7° | 60.0° |
| C12 | C11 | H111 | H112 | 119.0° | 120.0° |
| C11 | C12 | H122 | H121 | 119.6° | 120.0° |
| C11 | C12 | N13 | H131 | 180.0° | 56.0° |
| C11 | C12 | N13 | H132 | 60.0° | 180.0° |
| C11 | C10 | N03 | C04 | 94.6° | 90.0° |
| C11 | C10 | N03 | H101 | 120.6° | 120.0° |
| C11 | C10 | N03 | H102 | 120.6° | 120.0° |
| C11 | C10 | N03 | C02 | 87.4° | 90.0° |
| C11 | C10 | H101 | H102 | 118.2° | 120.1° |
| C10 | C11 | H111 | H112 | 118.9° | 120.0° |
| C10 | C11 | C12 | H122 | 52.0° | 60.0° |
| C10 | C11 | C12 | H121 | 171.8° | 60.0° |
| C05 | C04 | N03 | H042 | 120.7° | 120.0° |
| C05 | C04 | N03 | H041 | 120.7° | 120.1° |
| C05 | C04 | N03 | C10 | 44.6° | 86.8° |
| C05 | C04 | N03 | C02 | 137.4° | 93.2° |
| C05 | C04 | H042 | H041 | 117.9° | 120.1° |
| C04 | C05 | C06 | H061 | 0.1° | 0.0° |
| C04 | N03 | C10 | C02 | 178.0° | 180.0° |
| C04 | N03 | C02 | O01 | 0.9° | 4.1° |
| C04 | N03 | C02 | C14 | 179.0° | 176.2° |
| N03 | C04 | H042 | H041 | 117.9° | 119.9° |
| C04 | N03 | C10 | H101 | 26.0° | 30.0° |
| C04 | N03 | C10 | H102 | 144.8° | 150.0° |
| C10 | N03 | C02 | O01 | 178.9° | 175.9° |
| C10 | N03 | C02 | C14 | 1.0° | 3.8° |
| C10 | N03 | C04 | H042 | 165.2° | 153.2° |
| C10 | N03 | C04 | H041 | 76.1° | 33.2° |
| N03 | C10 | H101 | H102 | 118.2° | 120.0° |
| N03 | C10 | C11 | H111 | 47.9° | 60.0° |
| N03 | C10 | C11 | H112 | 71.4° | 60.0° |
| C27 | C28 | C14 | H281 | 180.0° | 179.4° |
| C28 | C27 | C26 | H271 | 180.0° | 179.7° |
| C27 | C28 | C14 | C02 | 179.8° | 179.7° |
| C27 | C28 | C14 | C15 | 0.1° | 0.5° |
| C28 | C27 | C26 | C25 | 0.1° | 0.3° |
| C28 | C27 | C26 | H261 | 179.9° | 179.7° |
| C28 | C14 | C02 | N03 | 79.2° | 58.0° |
| C14 | C28 | C27 | C26 | 0.3° | 0.6° |
| C28 | C14 | C02 | O01 | 100.9° | 121.7° |
| C28 | C14 | C02 | C15 | 179.9° | 179.8° |
| C28 | C14 | C15 | C25 | 0.2° | 0.2° |
| C28 | C14 | C15 | O16 | 179.5° | 179.7° |
| C14 | C28 | C27 | H271 | 179.7° | 179.7° |
| N03 | C02 | O01 | C14 | 179.9° | 179.7° |
| N03 | C02 | C14 | C15 | 100.7° | 122.2° |
| C02 | N03 | C04 | H042 | 16.7° | 26.8° |
| C02 | N03 | C04 | H041 | 101.9° | 146.8° |
| C02 | N03 | C10 | H101 | 152.0° | 150.0° |
| C02 | N03 | C10 | H102 | 33.2° | 30.0° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C27 | C26 | C25 | C15 | 0.2° | 0.0° |
| C27 | C26 | C25 | H251 | 179.8° | 179.9° |
| C26 | C27 | C28 | H281 | 179.7° | 180.0° |
| O01 | C02 | C14 | C15 | 79.2° | 58.1° |
| C02 | C14 | C15 | C25 | 179.9° | 180.0° |
| C02 | C14 | C15 | O16 | 0.6° | 0.0° |
| C02 | C14 | C28 | H281 | 0.2° | 0.3° |
| C14 | C15 | C25 | C26 | 0.4° | 0.0° |
| C14 | C15 | C25 | O16 | 179.4° | 180.0° |
| C14 | C15 | O16 | C17 | 95.0° | 180.0° |
| C14 | C15 | C25 | H251 | 179.6° | 180.0° |
| C15 | C14 | C28 | H281 | 179.9° | 179.9° |
| C26 | C25 | C15 | H251 | 180.0° | 179.9° |
| C26 | C25 | C15 | O16 | 179.7° | 180.0° |
| C25 | C26 | C27 | H271 | 179.9° | 180.0° |
| C25 | C15 | O16 | C17 | 84.4° | 0.0° |
| C15 | C25 | C26 | H261 | 179.8° | 180.0° |
| C15 | O16 | C17 | C18 | 164.1° | 180.0° |
| C15 | O16 | C17 | H172 | 76.0° | 59.9° |
| C15 | O16 | C17 | H171 | 44.1° | 60.0° |
| O16 | C15 | C25 | H251 | 0.3° | 0.1° |
| O16 | C17 | C18 | H172 | 119.9° | 120.0° |
| O16 | C17 | C18 | H171 | 119.9° | 120.0° |
| O16 | C17 | C18 | C24 | 104.6° | 90.3° |
| O16 | C17 | C18 | C19 | 75.7° | 90.0° |
| O16 | C17 | H172 | H171 | 120.3° | 120.0° |
| C17 | C18 | C24 | C19 | 179.7° | 179.8° |
| C17 | C18 | C24 | C23 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C17 | H172 | H171 | 120.3° | 120.0° |
| C17 | C18 | C19 | H191 | 0.1° | 0.0° |
| C17 | C18 | C24 | H241 | 0.0° | 0.0° |
| C18 | C24 | C23 | H241 | 180.0° | 179.7° |
| C18 | C24 | C23 | C22 | 0.3° | 0.6° |
| C24 | C18 | C19 | C20 | 0.2° | 0.3° |
| C24 | C18 | C17 | H172 | 135.5° | 29.7° |
| C24 | C18 | C17 | H171 | 15.3° | 149.7° |
| C24 | C18 | C19 | H191 | 179.8° | 179.8° |
| C18 | C24 | C23 | H231 | 179.8° | 179.8° |
| C23 | C24 | C18 | C19 | 0.3° | 0.5° |
| C24 | C23 | C22 | H231 | 180.0° | 179.7° |
| C24 | C23 | C22 | C20 | 0.3° | 0.3° |
| C24 | C23 | C22 | H221 | 179.8° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 0.2° | 0.1° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C19 | C18 | C17 | H172 | 44.2° | 150.0° |
| C19 | C18 | C17 | H171 | 164.4° | 30.0° |
| C19 | C18 | C24 | H241 | 179.8° | 179.7° |
| C23 | C22 | C20 | C19 | 0.2° | 0.1° |
| C23 | C22 | C20 | H221 | 180.0° | 179.9° |
| C23 | C22 | C20 | C21 | 179.8° | 180.0° |
| C22 | C23 | C24 | H241 | 179.7° | 179.7° |
| C19 | C20 | C22 | C21 | 180.0° | 180.0° |
| C19 | C20 | C21 | H212 | 90.0° | 90.0° |
| C19 | C20 | C21 | H211 | 150.0° | 150.0° |
| C19 | C20 | C21 | H213 | 30.0° | 30.0° |
| C19 | C20 | C22 | H221 | 179.8° | 180.0° |
| C22 | C20 | C19 | H191 | 179.8° | 180.0° |
| C22 | C20 | C21 | H212 | 90.0° | 90.0° |
| C22 | C20 | C21 | H211 | 30.0° | 30.1° |
| C22 | C20 | C21 | H213 | 150.0° | 150.0° |
| C20 | C22 | C23 | H231 | 179.8° | 180.0° |
| C21 | C20 | C19 | H191 | 0.2° | 0.0° |
| C20 | C21 | H212 | H211 | 120.0° | 120.1° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 119.9° |
| C21 | C20 | C22 | H221 | 0.2° | 0.0° |
| H061 | C06 | C07 | H071 | 0.3° | 0.3° |
| H071 | C07 | C08 | H081 | 0.1° | 0.3° |
| H101 | C10 | C11 | H111 | 168.5° | 59.9° |
| H101 | C10 | C11 | H112 | 49.2° | 180.0° |
| H102 | C10 | C11 | H111 | 72.6° | 180.0° |
| H102 | C10 | C11 | H112 | 168.0° | 59.9° |
| H111 | C11 | C12 | H122 | 68.3° | 180.0° |
| H111 | C11 | C12 | H121 | 51.4° | 60.0° |
| H112 | C11 | C12 | H122 | 172.4° | 60.0° |
| H112 | C11 | C12 | H121 | 67.9° | 180.0° |
| H122 | C12 | N13 | H131 | 59.9° | 64.0° |
| H122 | C12 | N13 | H132 | 60.1° | 60.0° |
| H121 | C12 | N13 | H131 | 59.9° | 176.0° |
| H121 | C12 | N13 | H132 | 179.9° | 60.0° |
| H212 | C21 | H211 | H213 | 120.0° | 120.0° |
| H221 | C22 | C23 | H231 | 0.2° | 0.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
| H251 | C25 | C26 | H261 | 0.2° | 0.1° |
| H261 | C26 | C27 | H271 | 0.1° | 0.0° |
| H271 | C27 | C28 | H281 | 0.3° | 0.4° |
