LQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | doub | 1.33Å | 1.51Å | |
| C11 | N10 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | sing | 1.47Å | 1.53Å | |
| N10 | C15 | sing | 1.35Å | 1.47Å | |
| N10 | C08 | sing | 1.35Å | 1.45Å | |
| C15 | O16 | doub | 1.22Å | 1.18Å | |
| O09 | C08 | doub | 1.22Å | 1.18Å | |
| C08 | C07 | sing | 1.46Å | 1.53Å | |
| C07 | C06 | doub | 1.35Å | 1.32Å | |
| C06 | C05 | sing | 1.47Å | 1.53Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C03 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.40Å | |
| C21 | O22 | sing | 1.36Å | 1.40Å | |
| O19 | C20 | sing | 1.43Å | 1.40Å | |
| O22 | C23 | sing | 1.43Å | 1.40Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 112.9° | 110.0° |
| C12 | C13 | C14 | 118.7° | 119.9° |
| C13 | C12 | H121 | 108.6° | 109.4° |
| C13 | C12 | H122 | 108.6° | 109.4° |
| C12 | C13 | H1 | 120.7° | 120.1° |
| C12 | C11 | N10 | 112.5° | 110.2° |
| C11 | C12 | H121 | 108.6° | 109.3° |
| C11 | C12 | H122 | 108.6° | 109.4° |
| C12 | C11 | H111 | 108.7° | 109.3° |
| C12 | C11 | H112 | 108.7° | 109.4° |
| C13 | C14 | C15 | 118.4° | 119.2° |
| C14 | C13 | H1 | 120.7° | 120.0° |
| C13 | C14 | H141 | 120.8° | 120.4° |
| C11 | N10 | C15 | 113.8° | 120.4° |
| C11 | N10 | C08 | 123.0° | 119.8° |
| N10 | C11 | H111 | 108.7° | 109.4° |
| N10 | C11 | H112 | 108.7° | 109.3° |
| C14 | C15 | N10 | 118.6° | 119.6° |
| C14 | C15 | O16 | 120.7° | 120.2° |
| C15 | C14 | H141 | 120.8° | 120.4° |
| C15 | N10 | C08 | 123.1° | 119.8° |
| N10 | C15 | O16 | 120.7° | 120.2° |
| N10 | C08 | O09 | 119.9° | 120.0° |
| N10 | C08 | C07 | 120.2° | 120.0° |
| O09 | C08 | C07 | 119.9° | 120.0° |
| C08 | C07 | C06 | 119.8° | 120.0° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.1° |
| C06 | C05 | C17 | 120.0° | 120.1° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C04 | C05 | C17 | 120.0° | 119.9° |
| C05 | C04 | C03 | 120.0° | 119.9° |
| C05 | C04 | H041 | 120.0° | 120.0° |
| C05 | C17 | C18 | 120.0° | 119.9° |
| C05 | C17 | H171 | 120.0° | 120.1° |
| C04 | C03 | O02 | 120.0° | 120.0° |
| C04 | C03 | C21 | 119.9° | 120.1° |
| C03 | C04 | H041 | 120.0° | 120.1° |
| C17 | C18 | C21 | 120.0° | 120.1° |
| C17 | C18 | O19 | 119.9° | 120.0° |
| C18 | C17 | H171 | 120.0° | 120.0° |
| C01 | O02 | C03 | 114.0° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C03 | C21 | 120.0° | 119.9° |
| C03 | C21 | C18 | 120.0° | 120.2° |
| C03 | C21 | O22 | 120.0° | 119.9° |
| C21 | C18 | O19 | 120.1° | 120.0° |
| C18 | C21 | O22 | 120.0° | 119.9° |
| C18 | O19 | C20 | 114.0° | 117.0° |
| C21 | O22 | C23 | 114.0° | 117.0° |
| O19 | C20 | H201 | 109.5° | 109.5° |
| O19 | C20 | H202 | 109.5° | 109.5° |
| O19 | C20 | H203 | 109.5° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C23 | H231 | 109.4° | 109.5° |
| O22 | C23 | H233 | 109.4° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.2° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.4° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H121 | 120.5° | 120.1° |
| C13 | C12 | C11 | H122 | 120.5° | 120.1° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 53.5° | 50.7° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C13 | C12 | H121 | H122 | 118.4° | 119.8° |
| C12 | C13 | C14 | H141 | 179.3° | 179.9° |
| C13 | C12 | C11 | H111 | 173.9° | 171.0° |
| C13 | C12 | C11 | H112 | 67.0° | 69.5° |
| C11 | C12 | C13 | C14 | 24.5° | 34.8° |
| C12 | C11 | N10 | H111 | 120.5° | 120.2° |
| C12 | C11 | N10 | H112 | 120.5° | 120.3° |
| C12 | C11 | N10 | C15 | 56.3° | 35.9° |
| C12 | C11 | N10 | C08 | 123.3° | 144.1° |
| C11 | C12 | H121 | H122 | 118.4° | 119.8° |
| C11 | C12 | C13 | H1 | 155.5° | 145.2° |
| C12 | C11 | H111 | H112 | 118.6° | 119.6° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | N10 | 1.4° | 19.0° |
| C13 | C14 | C15 | O16 | 178.6° | 161.0° |
| C14 | C13 | C12 | H121 | 96.0° | 85.3° |
| C14 | C13 | C12 | H122 | 145.1° | 154.9° |
| C11 | N10 | C15 | C14 | 29.9° | 1.0° |
| C11 | N10 | C15 | C08 | 179.7° | 180.0° |
| C11 | N10 | C15 | O16 | 150.0° | 179.0° |
| C11 | N10 | C08 | O09 | 0.3° | 174.7° |
| C11 | N10 | C08 | C07 | 179.8° | 5.3° |
| N10 | C11 | C12 | H121 | 67.0° | 69.4° |
| N10 | C11 | C12 | H122 | 174.0° | 170.8° |
| N10 | C11 | H111 | H112 | 118.6° | 119.6° |
| C14 | C15 | N10 | O16 | 180.0° | 180.0° |
| C14 | C15 | N10 | C08 | 149.7° | 179.0° |
| C15 | C14 | C13 | H1 | 179.3° | 179.9° |
| C15 | N10 | C08 | O09 | 179.9° | 5.3° |
| C15 | N10 | C08 | C07 | 0.2° | 174.7° |
| N10 | C15 | C14 | H141 | 178.6° | 160.9° |
| C15 | N10 | C11 | H111 | 176.8° | 156.1° |
| C15 | N10 | C11 | H112 | 64.1° | 84.3° |
| C08 | N10 | C15 | O16 | 30.3° | 1.0° |
| N10 | C08 | O09 | C07 | 179.9° | 180.0° |
| N10 | C08 | C07 | C06 | 139.5° | 175.0° |
| N10 | C08 | C07 | H071 | 40.5° | 4.9° |
| C08 | N10 | C11 | H111 | 2.9° | 23.8° |
| C08 | N10 | C11 | H112 | 116.2° | 95.7° |
| O16 | C15 | C14 | H141 | 1.4° | 19.1° |
| O09 | C08 | C07 | C06 | 40.6° | 4.9° |
| O09 | C08 | C07 | H071 | 139.4° | 175.1° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 179.9° | 180.0° |
| C08 | C07 | C06 | H061 | 0.1° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 16.9° | 180.0° |
| C07 | C06 | C05 | C17 | 163.6° | 0.0° |
| C06 | C05 | C04 | C17 | 179.5° | 180.0° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C17 | C18 | 179.8° | 179.9° |
| C06 | C05 | C04 | H041 | 0.1° | 0.0° |
| C05 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | C05 | C17 | H171 | 0.2° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C17 | C18 | 0.3° | 0.1° |
| C05 | C04 | C03 | O02 | 179.9° | 180.0° |
| C05 | C04 | C03 | C21 | 0.3° | 0.3° |
| C04 | C05 | C06 | H061 | 163.1° | 0.0° |
| C04 | C05 | C17 | H171 | 179.7° | 180.0° |
| C17 | C05 | C04 | C03 | 0.4° | 0.0° |
| C05 | C17 | C18 | H171 | 180.0° | 179.9° |
| C05 | C17 | C18 | C21 | 0.1° | 0.1° |
| C05 | C17 | C18 | O19 | 179.9° | 180.0° |
| C17 | C05 | C04 | H041 | 179.6° | 179.9° |
| C17 | C05 | C06 | H061 | 16.4° | 180.0° |
| C04 | C03 | O02 | C01 | 67.2° | 0.3° |
| C04 | C03 | O02 | C21 | 179.8° | 179.7° |
| C04 | C03 | C21 | C18 | 0.1° | 0.5° |
| C04 | C03 | C21 | O22 | 179.9° | 179.7° |
| C17 | C18 | C21 | C03 | 0.0° | 0.5° |
| C17 | C18 | C21 | O19 | 180.0° | 179.8° |
| C17 | C18 | C21 | O22 | 180.0° | 179.8° |
| C17 | C18 | O19 | C20 | 55.3° | 0.1° |
| C01 | O02 | C03 | C21 | 113.0° | 180.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.1° |
| O02 | C01 | H011 | H013 | 120.0° | 119.9° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C03 | C21 | C18 | 179.9° | 179.8° |
| O02 | C03 | C21 | O22 | 0.1° | 0.0° |
| C03 | O02 | C01 | H011 | 180.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 180.0° |
| C03 | O02 | C01 | H013 | 60.0° | 59.9° |
| O02 | C03 | C04 | H041 | 0.1° | 0.1° |
| C03 | C21 | C18 | O22 | 180.0° | 179.8° |
| C03 | C21 | C18 | O19 | 180.0° | 179.7° |
| C03 | C21 | O22 | C23 | 72.7° | 90.0° |
| C21 | C03 | C04 | H041 | 179.7° | 179.8° |
| C21 | C18 | O19 | C20 | 124.8° | 179.7° |
| C18 | C21 | O22 | C23 | 107.4° | 89.8° |
| C21 | C18 | C17 | H171 | 179.9° | 179.8° |
| O19 | C18 | C21 | O22 | 0.0° | 0.1° |
| O19 | C18 | C17 | H171 | 0.1° | 0.1° |
| C18 | O19 | C20 | H201 | 180.0° | 60.1° |
| C18 | O19 | C20 | H202 | 60.0° | 59.9° |
| C18 | O19 | C20 | H203 | 60.0° | 179.9° |
| C21 | O22 | C23 | H232 | 180.0° | 180.0° |
| C21 | O22 | C23 | H231 | 60.0° | 59.9° |
| C21 | O22 | C23 | H233 | 60.0° | 60.0° |
| O19 | C20 | H201 | H202 | 120.0° | 120.0° |
| O19 | C20 | H201 | H203 | 120.0° | 120.0° |
| O19 | C20 | H202 | H203 | 120.0° | 120.1° |
| O22 | C23 | H232 | H231 | 120.0° | 120.1° |
| O22 | C23 | H232 | H233 | 120.0° | 120.0° |
| O22 | C23 | H231 | H233 | 120.0° | 120.0° |
| H121 | C12 | C13 | H1 | 84.0° | 94.7° |
| H121 | C12 | C11 | H111 | 53.4° | 50.8° |
| H121 | C12 | C11 | H112 | 172.5° | 170.3° |
| H122 | C12 | C13 | H1 | 35.0° | 25.1° |
| H122 | C12 | C11 | H111 | 65.6° | 68.9° |
| H122 | C12 | C11 | H112 | 53.5° | 50.6° |
| H1 | C13 | C14 | H141 | 0.7° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 179.9° | 179.9° |
| H201 | C20 | H202 | H203 | 119.9° | 119.9° |
| H232 | C23 | H231 | H233 | 120.0° | 120.0° |
