LJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | sing | 1.53Å | 1.56Å | |
| C08 | C10 | sing | 1.53Å | 1.59Å | |
| C08 | O07 | sing | 1.43Å | 1.41Å | |
| O07 | C06 | sing | 1.36Å | 1.40Å | |
| N16 | C14 | doub | 1.31Å | 1.40Å | |
| S12 | C11 | sing | 1.76Å | 1.78Å | Aromatic |
| S12 | C13 | sing | 1.75Å | 1.70Å | Aromatic |
| C06 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.52Å | |
| C14 | N15 | sing | 1.38Å | 1.25Å | |
| C11 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C17 | doub | 1.34Å | 1.45Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.45Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C03 | doub | 1.42Å | 1.46Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | N02 | sing | 1.40Å | 1.46Å | |
| N02 | C01 | sing | 1.47Å | 1.50Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | 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 | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H1 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C10 | 116.1° | 109.5° |
| C09 | C08 | O07 | 106.4° | 109.5° |
| C09 | C08 | H081 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | C09 | H093 | 109.4° | 109.5° |
| C10 | C08 | O07 | 103.8° | 109.5° |
| C08 | C10 | H103 | 109.5° | 109.5° |
| C08 | C10 | H102 | 109.5° | 109.5° |
| C08 | C10 | H101 | 109.5° | 109.5° |
| C10 | C08 | H081 | 109.2° | 109.5° |
| C08 | O07 | C06 | 116.6° | 117.0° |
| O07 | C08 | H081 | 111.7° | 109.4° |
| O07 | C06 | C11 | 114.6° | 119.8° |
| O07 | C06 | C05 | 124.9° | 119.8° |
| N16 | C14 | C13 | 118.3° | 120.0° |
| N16 | C14 | N15 | 124.3° | 120.0° |
| C14 | N16 | H161 | 112.0° | 119.9° |
| C11 | S12 | C13 | 93.8° | 91.6° |
| S12 | C11 | C06 | 130.5° | 130.6° |
| S12 | C11 | C18 | 109.0° | 109.5° |
| S12 | C13 | C14 | 125.4° | 124.7° |
| S12 | C13 | C17 | 109.1° | 110.6° |
| C11 | C06 | C05 | 120.6° | 120.5° |
| C06 | C11 | C18 | 120.5° | 120.0° |
| C06 | C05 | C04 | 119.7° | 120.2° |
| C06 | C05 | H051 | 120.1° | 119.9° |
| C13 | C14 | N15 | 117.4° | 120.0° |
| C14 | C13 | C17 | 125.5° | 124.7° |
| C14 | N15 | H151 | 120.0° | 120.0° |
| C14 | N15 | H1 | 120.0° | 120.0° |
| C11 | C18 | C17 | 113.8° | 112.6° |
| C11 | C18 | C03 | 120.0° | 118.6° |
| C13 | C17 | C18 | 114.2° | 115.6° |
| C13 | C17 | H171 | 122.9° | 122.2° |
| C05 | C04 | C03 | 119.9° | 120.5° |
| C05 | C04 | H041 | 120.1° | 119.7° |
| C04 | C05 | H051 | 120.2° | 119.9° |
| C17 | C18 | C03 | 126.2° | 128.8° |
| C18 | C17 | H171 | 122.9° | 122.2° |
| C18 | C03 | C04 | 119.5° | 120.3° |
| C18 | C03 | N02 | 120.7° | 119.8° |
| C04 | C03 | N02 | 119.9° | 119.9° |
| C03 | C04 | H041 | 120.1° | 119.8° |
| C03 | N02 | C01 | 119.8° | 120.0° |
| C03 | N02 | H021 | 106.8° | 120.1° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.4° | 109.4° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C01 | N02 | H021 | 106.8° | 120.0° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H103 | C10 | H101 | 109.5° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H092 | C09 | H093 | 109.4° | 109.5° |
| H091 | C09 | H093 | 109.5° | 109.5° |
| H151 | N15 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C10 | O07 | 116.4° | 120.0° |
| C09 | C08 | C10 | H081 | 124.4° | 120.0° |
| C09 | C08 | O07 | H081 | 119.5° | 120.0° |
| C09 | C08 | O07 | C06 | 137.8° | 84.8° |
| C09 | C08 | C10 | H103 | 180.0° | 60.0° |
| C09 | C08 | C10 | H102 | 60.0° | 60.0° |
| C09 | C08 | C10 | H101 | 60.0° | 180.0° |
| C08 | C09 | H092 | H091 | 120.0° | 120.0° |
| C08 | C09 | H092 | H093 | 120.0° | 120.0° |
| C08 | C09 | H091 | H093 | 120.0° | 120.0° |
| C10 | C08 | O07 | H081 | 117.5° | 120.0° |
| C10 | C08 | O07 | C06 | 99.2° | 155.1° |
| C08 | C10 | H103 | H102 | 120.0° | 120.0° |
| C08 | C10 | H103 | H101 | 120.0° | 120.1° |
| C08 | C10 | H102 | H101 | 120.0° | 120.0° |
| C10 | C08 | C09 | H092 | 180.0° | 60.0° |
| C10 | C08 | C09 | H091 | 60.0° | 180.0° |
| C10 | C08 | C09 | H093 | 60.0° | 60.0° |
| C08 | O07 | C06 | C11 | 140.5° | 174.5° |
| C08 | O07 | C06 | C05 | 40.1° | 5.4° |
| O07 | C08 | C10 | H103 | 63.6° | 60.0° |
| O07 | C08 | C10 | H102 | 56.4° | 179.9° |
| O07 | C08 | C10 | H101 | 176.3° | 60.0° |
| O07 | C08 | C09 | H092 | 65.1° | 60.0° |
| O07 | C08 | C09 | H091 | 174.9° | 59.9° |
| O07 | C08 | C09 | H093 | 54.8° | 180.0° |
| O07 | C06 | C11 | S12 | 0.2° | 0.0° |
| O07 | C06 | C11 | C05 | 179.4° | 180.0° |
| O07 | C06 | C11 | C18 | 180.0° | 180.0° |
| O07 | C06 | C05 | C04 | 179.9° | 180.0° |
| O07 | C06 | C05 | H051 | 0.1° | 0.1° |
| C06 | O07 | C08 | H081 | 18.4° | 35.2° |
| N16 | C14 | C13 | S12 | 2.9° | 179.7° |
| N16 | C14 | C13 | N15 | 179.5° | 180.0° |
| N16 | C14 | C13 | C17 | 176.3° | 0.0° |
| N16 | C14 | N15 | H151 | 179.5° | 180.0° |
| N16 | C14 | N15 | H1 | 0.6° | 0.0° |
| S12 | C11 | C06 | C18 | 179.8° | 180.0° |
| S12 | C11 | C06 | C05 | 179.6° | 180.0° |
| C11 | S12 | C13 | C14 | 179.5° | 180.0° |
| C11 | S12 | C13 | C17 | 0.2° | 0.3° |
| S12 | C11 | C18 | C17 | 0.2° | 0.2° |
| S12 | C11 | C18 | C03 | 180.0° | 180.0° |
| C13 | S12 | C11 | C06 | 179.8° | 179.7° |
| S12 | C13 | C14 | C17 | 179.2° | 179.7° |
| S12 | C13 | C14 | N15 | 177.6° | 0.3° |
| C13 | S12 | C11 | C18 | 0.0° | 0.3° |
| S12 | C13 | C17 | C18 | 0.4° | 0.3° |
| S12 | C13 | C17 | H171 | 179.6° | 179.7° |
| C11 | C06 | C05 | C04 | 0.8° | 0.0° |
| C06 | C11 | C18 | C17 | 179.9° | 179.8° |
| C06 | C11 | C18 | C03 | 0.1° | 0.0° |
| C11 | C06 | C05 | H051 | 179.3° | 179.9° |
| C05 | C06 | C11 | C18 | 0.6° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.5° | 0.0° |
| C06 | C05 | C04 | H041 | 179.5° | 180.0° |
| C14 | C13 | C17 | C18 | 179.7° | 180.0° |
| C14 | C13 | C17 | H171 | 0.3° | 0.0° |
| C13 | C14 | N15 | H151 | 0.0° | 0.1° |
| C13 | C14 | N15 | H1 | 180.0° | 180.0° |
| C13 | C14 | N16 | H161 | 179.4° | 180.0° |
| N15 | C14 | C13 | C17 | 3.2° | 180.0° |
| C14 | N15 | H151 | H1 | 180.0° | 179.9° |
| N15 | C14 | N16 | H161 | 0.0° | 0.0° |
| C11 | C18 | C17 | C13 | 0.4° | 0.0° |
| C11 | C18 | C17 | C03 | 179.8° | 179.7° |
| C11 | C18 | C03 | C04 | 0.1° | 0.0° |
| C11 | C18 | C03 | N02 | 179.8° | 180.0° |
| C11 | C18 | C17 | H171 | 179.6° | 180.0° |
| C13 | C17 | C18 | H171 | 180.0° | 180.0° |
| C13 | C17 | C18 | C03 | 179.8° | 179.7° |
| C05 | C04 | C03 | C18 | 0.1° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | N02 | 179.6° | 180.0° |
| C17 | C18 | C03 | C04 | 179.7° | 179.8° |
| C17 | C18 | C03 | N02 | 0.0° | 0.3° |
| C18 | C03 | C04 | N02 | 179.7° | 179.9° |
| C18 | C03 | N02 | C01 | 161.5° | 179.9° |
| C03 | C18 | C17 | H171 | 0.2° | 0.3° |
| C18 | C03 | C04 | H041 | 179.9° | 179.9° |
| C18 | C03 | N02 | H021 | 77.1° | 0.0° |
| C04 | C03 | N02 | C01 | 18.2° | 0.1° |
| C03 | C04 | C05 | H051 | 179.5° | 180.0° |
| C04 | C03 | N02 | H021 | 103.3° | 180.0° |
| C03 | N02 | C01 | H021 | 121.5° | 179.9° |
| C03 | N02 | C01 | H011 | 180.0° | 59.9° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 180.0° |
| N02 | C03 | C04 | H041 | 0.4° | 0.1° |
| N02 | C01 | H011 | H012 | 120.0° | 119.9° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| H103 | C10 | H102 | H101 | 120.0° | 119.9° |
| H103 | C10 | C08 | H081 | 55.6° | 180.0° |
| H102 | C10 | C08 | H081 | 175.6° | 60.0° |
| H101 | C10 | C08 | H081 | 64.4° | 60.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | N02 | H021 | 58.6° | 120.0° |
| H012 | C01 | N02 | H021 | 178.5° | 120.0° |
| H013 | C01 | N02 | H021 | 61.4° | 0.0° |
| H041 | C04 | C05 | H051 | 0.5° | 0.1° |
| H081 | C08 | C09 | H092 | 55.7° | 180.0° |
| H081 | C08 | C09 | H091 | 64.3° | 60.0° |
| H081 | C08 | C09 | H093 | 175.7° | 60.0° |
| H092 | C09 | H091 | H093 | 120.0° | 120.0° |
