A1B3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C8 | S | sing | 1.81Å | 1.80Å | |
| S | C9 | sing | 1.81Å | 1.81Å | |
| C9 | C10 | sing | 1.53Å | 1.41Å | |
| C10 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C7 | sing | 1.81Å | 1.83Å | |
| C11 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C11 | sing | 1.54Å | 1.52Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 124.0° | 119.9° |
| N | C | C1 | 114.8° | 120.1° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.1° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 110.9° | 109.5° |
| C | C1 | C11 | 115.9° | 109.5° |
| C | C1 | H | 107.8° | 109.5° |
| C1 | C2 | C3 | 110.2° | 109.5° |
| C2 | C1 | C11 | 106.5° | 109.2° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.4° |
| C2 | C1 | H | 107.7° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.6° |
| C3 | C2 | H5 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.4° |
| C3 | C4 | N1 | 112.4° | 108.7° |
| C3 | C4 | H9 | 108.7° | 109.6° |
| C3 | C4 | H8 | 108.7° | 109.7° |
| C4 | C3 | H7 | 109.1° | 109.4° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | N1 | C5 | 124.2° | 120.6° |
| C4 | N1 | C11 | 114.6° | 118.8° |
| N1 | C4 | H9 | 108.7° | 109.6° |
| N1 | C4 | H8 | 108.7° | 109.6° |
| N1 | C5 | O1 | 122.0° | 120.0° |
| N1 | C5 | C6 | 117.9° | 120.0° |
| C5 | N1 | C11 | 120.9° | 120.6° |
| O1 | C5 | C6 | 120.1° | 120.0° |
| C5 | C6 | C7 | 110.4° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.5° |
| C5 | C6 | H11 | 109.3° | 109.5° |
| C6 | C7 | C8 | 109.9° | 109.4° |
| C6 | C7 | S1 | 104.6° | 109.4° |
| C7 | C6 | H10 | 109.2° | 109.5° |
| C7 | C6 | H11 | 109.2° | 109.5° |
| C6 | C7 | H1 | 109.9° | 109.3° |
| C7 | C8 | S | 102.9° | 109.9° |
| C8 | C7 | S1 | 115.6° | 110.0° |
| C8 | C7 | H1 | 110.3° | 109.4° |
| C7 | C8 | H12 | 111.1° | 109.3° |
| C7 | C8 | H13 | 111.1° | 109.4° |
| C8 | S | C9 | 96.4° | 103.3° |
| S | C8 | H12 | 111.1° | 109.4° |
| S | C8 | H13 | 111.1° | 109.4° |
| S | C9 | C10 | 113.8° | 110.0° |
| S | C9 | H14 | 108.4° | 109.4° |
| S | C9 | H15 | 108.4° | 109.3° |
| C9 | C10 | S1 | 113.8° | 110.0° |
| C9 | C10 | H16 | 108.4° | 109.4° |
| C9 | C10 | H17 | 108.4° | 109.4° |
| C10 | C9 | H14 | 108.4° | 109.4° |
| C10 | C9 | H15 | 108.4° | 109.4° |
| C10 | S1 | C7 | 104.0° | 103.3° |
| S1 | C10 | H16 | 108.4° | 109.4° |
| S1 | C10 | H17 | 108.4° | 109.4° |
| S1 | C7 | H1 | 106.3° | 109.3° |
| N1 | C11 | C1 | 107.8° | 108.5° |
| N1 | C11 | H19 | 109.9° | 109.6° |
| N1 | C11 | H18 | 109.9° | 109.6° |
| C1 | C11 | H19 | 109.9° | 109.6° |
| C1 | C11 | H18 | 109.9° | 109.9° |
| C11 | C1 | H | 107.8° | 109.6° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.3° |
| H16 | C10 | H17 | 109.5° | 109.3° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H19 | C11 | H18 | 109.5° | 109.6° |
| H2 | N | H3 | 120.0° | 120.0° |
| H14 | C9 | H15 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 176.4° | 180.0° |
| N | C | C1 | C2 | 89.6° | 60.0° |
| N | C | C1 | C11 | 148.9° | 179.7° |
| N | C | C1 | H | 28.0° | 60.1° |
| C | N | H2 | H3 | 180.0° | 180.0° |
| O | C | C1 | C2 | 87.1° | 120.0° |
| O | C | C1 | C11 | 34.4° | 0.3° |
| O | C | C1 | H | 155.2° | 119.9° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.0° |
| C | C1 | C2 | C11 | 126.9° | 119.8° |
| C | C1 | C2 | H | 117.7° | 120.1° |
| C | C1 | C2 | C3 | 169.2° | 178.6° |
| C | C1 | C11 | N1 | 170.6° | 174.7° |
| C | C1 | C11 | H | 120.9° | 120.2° |
| C | C1 | C2 | H5 | 49.1° | 61.3° |
| C | C1 | C2 | H4 | 70.7° | 58.7° |
| C | C1 | C11 | H19 | 50.8° | 65.6° |
| C | C1 | C11 | H18 | 69.7° | 54.9° |
| C1 | C | N | H2 | 176.6° | 0.1° |
| C1 | C | N | H3 | 3.3° | 180.0° |
| C1 | C2 | C3 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 53.7° | 61.4° |
| C2 | C1 | C11 | N1 | 65.6° | 54.9° |
| C2 | C1 | C11 | H | 115.3° | 120.0° |
| C1 | C2 | C3 | H7 | 66.5° | 178.7° |
| C1 | C2 | C3 | H6 | 174.0° | 58.6° |
| C1 | C2 | H5 | H4 | 119.7° | 120.0° |
| C2 | C1 | C11 | H19 | 174.7° | 174.5° |
| C2 | C1 | C11 | H18 | 54.2° | 65.0° |
| C2 | C3 | C4 | H7 | 120.3° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.1° |
| C2 | C3 | C4 | N1 | 45.5° | 54.7° |
| C3 | C2 | C1 | C11 | 63.9° | 61.5° |
| C2 | C3 | C4 | H9 | 166.0° | 65.1° |
| C2 | C3 | C4 | H8 | 74.9° | 174.5° |
| C2 | C3 | H7 | H6 | 119.2° | 120.2° |
| C3 | C2 | H5 | H4 | 119.7° | 120.0° |
| C3 | C2 | C1 | H | 51.5° | 58.6° |
| C3 | C4 | N1 | H9 | 120.4° | 119.8° |
| C3 | C4 | N1 | H8 | 120.4° | 119.9° |
| C3 | C4 | N1 | C5 | 123.5° | 126.4° |
| C3 | C4 | N1 | C11 | 50.3° | 53.9° |
| C3 | C4 | H9 | H8 | 118.7° | 120.5° |
| C4 | C3 | H7 | H6 | 119.2° | 120.0° |
| C4 | C3 | C2 | H5 | 173.9° | 58.6° |
| C4 | C3 | C2 | H4 | 66.3° | 178.6° |
| C4 | N1 | C5 | C11 | 173.4° | 179.7° |
| C4 | N1 | C5 | O1 | 169.1° | 180.0° |
| C4 | N1 | C5 | C6 | 13.2° | 0.0° |
| C4 | N1 | C11 | C1 | 60.7° | 53.9° |
| N1 | C4 | H9 | H8 | 118.6° | 120.3° |
| N1 | C4 | C3 | H7 | 74.7° | 174.6° |
| N1 | C4 | C3 | H6 | 165.8° | 65.4° |
| C4 | N1 | C11 | H19 | 179.6° | 173.6° |
| C4 | N1 | C11 | H18 | 59.0° | 66.1° |
| N1 | C5 | O1 | C6 | 177.7° | 180.0° |
| N1 | C5 | C6 | C7 | 130.4° | 180.0° |
| C5 | N1 | C11 | C1 | 113.3° | 126.4° |
| C5 | N1 | C4 | H9 | 3.0° | 113.8° |
| C5 | N1 | C4 | H8 | 116.1° | 6.5° |
| N1 | C5 | C6 | H10 | 10.3° | 59.9° |
| N1 | C5 | C6 | H11 | 109.4° | 60.0° |
| C5 | N1 | C11 | H19 | 6.4° | 6.6° |
| C5 | N1 | C11 | H18 | 127.0° | 113.6° |
| O1 | C5 | C6 | C7 | 51.8° | 0.0° |
| O1 | C5 | N1 | C11 | 4.3° | 0.3° |
| O1 | C5 | C6 | H10 | 171.9° | 120.0° |
| O1 | C5 | C6 | H11 | 68.4° | 120.0° |
| C5 | C6 | C7 | H10 | 120.1° | 120.0° |
| C5 | C6 | C7 | H11 | 120.1° | 120.0° |
| C5 | C6 | C7 | C8 | 178.4° | 175.0° |
| C5 | C6 | C7 | S1 | 56.9° | 64.5° |
| C6 | C5 | N1 | C11 | 173.4° | 179.7° |
| C5 | C6 | H10 | H11 | 119.6° | 120.0° |
| C5 | C6 | C7 | H1 | 56.8° | 55.2° |
| C6 | C7 | C8 | S1 | 118.1° | 120.2° |
| C6 | C7 | C8 | H1 | 121.3° | 119.7° |
| C6 | C7 | C8 | S | 171.2° | 173.0° |
| C6 | C7 | S1 | C10 | 170.2° | 177.2° |
| C6 | C7 | S1 | H1 | 116.2° | 119.7° |
| C7 | C6 | H10 | H11 | 119.5° | 120.0° |
| C6 | C7 | C8 | H12 | 69.8° | 66.9° |
| C6 | C7 | C8 | H13 | 52.3° | 52.8° |
| C7 | C8 | S | H12 | 118.9° | 120.1° |
| C7 | C8 | S | H13 | 118.9° | 120.2° |
| C7 | C8 | S | C9 | 73.9° | 62.6° |
| C8 | C7 | S1 | C10 | 49.2° | 62.6° |
| C8 | C7 | S1 | H1 | 122.8° | 120.1° |
| C8 | C7 | C6 | H10 | 61.5° | 65.0° |
| C8 | C7 | C6 | H11 | 58.3° | 55.0° |
| C7 | C8 | H12 | H13 | 123.1° | 119.7° |
| C8 | S | C9 | C10 | 74.6° | 62.6° |
| S | C8 | C7 | S1 | 70.7° | 66.8° |
| S | C8 | C7 | H1 | 49.9° | 53.3° |
| S | C8 | H12 | H13 | 123.1° | 119.8° |
| C8 | S | C9 | H14 | 46.0° | 177.2° |
| C8 | S | C9 | H15 | 164.8° | 57.5° |
| S | C9 | C10 | H14 | 120.7° | 120.2° |
| S | C9 | C10 | H15 | 120.7° | 120.1° |
| S | C9 | C10 | S1 | 61.0° | 66.8° |
| C9 | S | C8 | H12 | 45.1° | 57.5° |
| C9 | S | C8 | H13 | 167.2° | 177.3° |
| S | C9 | C10 | H16 | 178.4° | 53.3° |
| S | C9 | C10 | H17 | 59.7° | 173.0° |
| S | C9 | H14 | H15 | 118.1° | 119.7° |
| C9 | C10 | S1 | H16 | 120.7° | 120.2° |
| C9 | C10 | S1 | H17 | 120.7° | 120.1° |
| C9 | C10 | S1 | C7 | 40.8° | 62.6° |
| C9 | C10 | H16 | H17 | 118.0° | 119.7° |
| C10 | C9 | H14 | H15 | 118.0° | 119.8° |
| C10 | S1 | C7 | H1 | 73.6° | 57.5° |
| S1 | C10 | H16 | H17 | 118.0° | 119.7° |
| S1 | C10 | C9 | H14 | 59.7° | 173.0° |
| S1 | C10 | C9 | H15 | 178.4° | 53.3° |
| S1 | C7 | C6 | H10 | 63.3° | 55.6° |
| S1 | C7 | C6 | H11 | 177.0° | 175.5° |
| S1 | C7 | C8 | H12 | 48.2° | 53.3° |
| S1 | C7 | C8 | H13 | 170.4° | 173.0° |
| C7 | S1 | C10 | H16 | 161.4° | 57.6° |
| C7 | S1 | C10 | H17 | 79.9° | 177.3° |
| N1 | C11 | C1 | H19 | 119.7° | 119.7° |
| N1 | C11 | C1 | H18 | 119.8° | 119.8° |
| C11 | N1 | C4 | H9 | 170.8° | 65.9° |
| C11 | N1 | C4 | H8 | 70.1° | 173.8° |
| N1 | C11 | H19 | H18 | 120.8° | 120.3° |
| N1 | C11 | C1 | H | 49.7° | 65.1° |
| C11 | C1 | C2 | H5 | 176.0° | 58.5° |
| C11 | C1 | C2 | H4 | 56.2° | 178.5° |
| C1 | C11 | H19 | H18 | 120.7° | 120.7° |
| H9 | C4 | C3 | H7 | 45.7° | 54.8° |
| H9 | C4 | C3 | H6 | 73.8° | 174.8° |
| H8 | C4 | C3 | H7 | 164.9° | 65.6° |
| H8 | C4 | C3 | H6 | 45.4° | 54.4° |
| H10 | C6 | C7 | H1 | 176.9° | 175.2° |
| H11 | C6 | C7 | H1 | 63.3° | 64.8° |
| H1 | C7 | C8 | H12 | 168.8° | 173.4° |
| H1 | C7 | C8 | H13 | 69.0° | 66.9° |
| H16 | C10 | C9 | H14 | 61.0° | 66.9° |
| H16 | C10 | C9 | H15 | 57.7° | 173.4° |
| H17 | C10 | C9 | H14 | 179.7° | 52.8° |
| H17 | C10 | C9 | H15 | 61.0° | 66.9° |
| H7 | C3 | C2 | H5 | 53.6° | 61.2° |
| H7 | C3 | C2 | H4 | 173.4° | 58.8° |
| H6 | C3 | C2 | H5 | 65.9° | 178.6° |
| H6 | C3 | C2 | H4 | 53.9° | 61.4° |
| H5 | C2 | C1 | H | 68.6° | 178.6° |
| H4 | C2 | C1 | H | 171.6° | 61.4° |
| H19 | C11 | C1 | H | 70.0° | 54.5° |
| H18 | C11 | C1 | H | 169.5° | 175.0° |
