Q3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| O16 | C14 | doub | 1.21Å | 1.20Å | |
| C14 | N13 | sing | 1.35Å | 1.44Å | |
| N13 | C12 | sing | 1.46Å | 1.45Å | |
| C12 | C03 | sing | 1.53Å | 1.56Å | |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| C03 | S02 | sing | 1.81Å | 1.85Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| S02 | C01 | sing | 1.81Å | 1.85Å | |
| O11 | C10 | sing | 1.43Å | 1.41Å | |
| C10 | C08 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C08 | O09 | sing | 1.43Å | 1.41Å | |
| C08 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | O07 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| O07 | H10 | sing | 0.97Å | 0.95Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| O09 | H12 | sing | 0.97Å | 0.95Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| O11 | H14 | sing | 0.97Å | 0.95Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| N13 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | O16 | 122.0° | 120.0° |
| C15 | C14 | N13 | 116.7° | 120.0° |
| C14 | C15 | H17 | 109.5° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| O16 | C14 | N13 | 121.2° | 119.9° |
| C14 | N13 | C12 | 120.8° | 120.0° |
| C14 | N13 | H16 | 119.6° | 120.0° |
| N13 | C12 | C03 | 106.0° | 109.4° |
| N13 | C12 | C10 | 109.4° | 109.5° |
| N13 | C12 | H15 | 109.8° | 109.5° |
| C12 | N13 | H16 | 119.6° | 120.0° |
| C03 | C12 | C10 | 115.0° | 109.5° |
| C12 | C03 | S02 | 111.0° | 109.5° |
| C12 | C03 | C04 | 109.3° | 109.5° |
| C12 | C03 | H4 | 109.5° | 109.5° |
| C03 | C12 | H15 | 108.2° | 109.4° |
| C12 | C10 | O11 | 111.7° | 109.5° |
| C12 | C10 | C08 | 111.2° | 109.4° |
| C12 | C10 | H13 | 107.9° | 109.5° |
| C10 | C12 | H15 | 108.5° | 109.5° |
| S02 | C03 | C04 | 110.5° | 109.5° |
| C03 | S02 | C01 | 110.0° | 103.0° |
| S02 | C03 | H4 | 106.4° | 109.5° |
| C03 | C04 | C05 | 109.6° | 109.5° |
| C04 | C03 | H4 | 110.2° | 109.4° |
| C03 | C04 | H5 | 109.4° | 109.5° |
| C03 | C04 | H6 | 109.5° | 109.5° |
| S02 | C01 | H1 | 109.5° | 109.5° |
| S02 | C01 | H2 | 109.5° | 109.5° |
| S02 | C01 | H3 | 109.5° | 109.4° |
| O11 | C10 | C08 | 108.4° | 109.5° |
| O11 | C10 | H13 | 109.6° | 109.5° |
| C10 | O11 | H14 | 109.5° | 114.0° |
| C10 | C08 | O09 | 109.5° | 109.5° |
| C10 | C08 | C05 | 111.1° | 109.5° |
| C10 | C08 | H11 | 107.9° | 109.5° |
| C08 | C10 | H13 | 107.9° | 109.4° |
| C04 | C05 | C08 | 113.8° | 109.4° |
| C04 | C05 | C06 | 108.3° | 109.5° |
| C05 | C04 | H5 | 109.5° | 109.4° |
| C05 | C04 | H6 | 109.4° | 109.5° |
| C04 | C05 | H7 | 108.5° | 109.5° |
| O09 | C08 | C05 | 110.6° | 109.5° |
| O09 | C08 | H11 | 109.7° | 109.5° |
| C08 | O09 | H12 | 109.5° | 114.0° |
| C08 | C05 | C06 | 109.4° | 109.5° |
| C08 | C05 | H7 | 108.5° | 109.4° |
| C05 | C08 | H11 | 108.0° | 109.5° |
| C05 | C06 | O07 | 105.8° | 109.5° |
| C06 | C05 | H7 | 108.3° | 109.5° |
| C05 | C06 | H8 | 110.4° | 109.5° |
| C05 | C06 | H9 | 110.4° | 109.4° |
| O07 | C06 | H8 | 110.4° | 109.5° |
| O07 | C06 | H9 | 110.4° | 109.5° |
| C06 | O07 | H10 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H5 | C04 | H6 | 109.4° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H17 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | O16 | N13 | 177.8° | 179.9° |
| C15 | C14 | N13 | C12 | 179.6° | 180.0° |
| C15 | C14 | N13 | H16 | 0.5° | 0.1° |
| C14 | C15 | H17 | H18 | 120.0° | 120.0° |
| C14 | C15 | H17 | H19 | 120.0° | 120.1° |
| C14 | C15 | H18 | H19 | 120.0° | 120.0° |
| O16 | C14 | N13 | C12 | 1.7° | 0.1° |
| O16 | C14 | N13 | H16 | 178.4° | 180.0° |
| O16 | C14 | C15 | H17 | 0.0° | 89.9° |
| O16 | C14 | C15 | H18 | 120.0° | 30.0° |
| O16 | C14 | C15 | H19 | 120.0° | 150.0° |
| C14 | N13 | C12 | H16 | 180.0° | 179.9° |
| C14 | N13 | C12 | C03 | 91.9° | 155.0° |
| C14 | N13 | C12 | C10 | 143.7° | 84.9° |
| C14 | N13 | C12 | H15 | 24.7° | 35.1° |
| N13 | C14 | C15 | H17 | 177.9° | 90.0° |
| N13 | C14 | C15 | H18 | 57.9° | 150.1° |
| N13 | C14 | C15 | H19 | 62.1° | 30.1° |
| N13 | C12 | C03 | C10 | 120.9° | 120.0° |
| N13 | C12 | C03 | H15 | 117.7° | 120.0° |
| N13 | C12 | C10 | H15 | 119.7° | 120.0° |
| N13 | C12 | C03 | S02 | 53.1° | 60.0° |
| N13 | C12 | C03 | C04 | 175.2° | 60.0° |
| N13 | C12 | C10 | O11 | 69.9° | 180.0° |
| N13 | C12 | C10 | C08 | 168.8° | 60.0° |
| N13 | C12 | C03 | H4 | 64.1° | 180.0° |
| N13 | C12 | C10 | H13 | 50.7° | 60.0° |
| C03 | C12 | C10 | H15 | 121.2° | 120.0° |
| C12 | C03 | S02 | C04 | 121.4° | 120.0° |
| C12 | C03 | S02 | H4 | 119.1° | 120.0° |
| C12 | C03 | C04 | H4 | 120.3° | 120.0° |
| C12 | C03 | S02 | C01 | 166.8° | 175.0° |
| C03 | C12 | C10 | O11 | 171.1° | 60.0° |
| C03 | C12 | C10 | C08 | 49.8° | 60.0° |
| C12 | C03 | C04 | C05 | 56.6° | 60.0° |
| C12 | C03 | C04 | H5 | 63.4° | 180.0° |
| C12 | C03 | C04 | H6 | 176.7° | 60.0° |
| C03 | C12 | C10 | H13 | 68.4° | 180.0° |
| C03 | C12 | N13 | H16 | 88.1° | 25.1° |
| C10 | C12 | C03 | S02 | 67.8° | 180.0° |
| C10 | C12 | C03 | C04 | 54.2° | 60.0° |
| C12 | C10 | O11 | C08 | 122.9° | 120.0° |
| C12 | C10 | O11 | H13 | 119.6° | 120.0° |
| C12 | C10 | C08 | H13 | 118.2° | 120.0° |
| C12 | C10 | C08 | O09 | 74.0° | 180.0° |
| C12 | C10 | C08 | C05 | 48.4° | 60.0° |
| C10 | C12 | C03 | H4 | 175.0° | 60.0° |
| C12 | C10 | C08 | H11 | 166.6° | 60.0° |
| C12 | C10 | O11 | H14 | 180.0° | 180.0° |
| C10 | C12 | N13 | H16 | 36.4° | 95.0° |
| S02 | C03 | C04 | H4 | 117.3° | 120.0° |
| S02 | C03 | C04 | C05 | 65.7° | 180.0° |
| C03 | S02 | C01 | H1 | 180.0° | 180.0° |
| C03 | S02 | C01 | H2 | 60.0° | 60.0° |
| C03 | S02 | C01 | H3 | 60.0° | 60.0° |
| S02 | C03 | C04 | H5 | 174.2° | 60.0° |
| S02 | C03 | C04 | H6 | 54.3° | 60.0° |
| S02 | C03 | C12 | H15 | 170.7° | 60.0° |
| C04 | C03 | S02 | C01 | 45.5° | 65.0° |
| C03 | C04 | C05 | H5 | 120.0° | 120.0° |
| C03 | C04 | C05 | H6 | 120.0° | 120.0° |
| C03 | C04 | C05 | C08 | 59.9° | 60.0° |
| C03 | C04 | C05 | C06 | 178.2° | 60.0° |
| C03 | C04 | H5 | H6 | 119.9° | 120.0° |
| C03 | C04 | C05 | H7 | 60.9° | 180.0° |
| C04 | C03 | C12 | H15 | 67.2° | 180.0° |
| S02 | C01 | H1 | H2 | 120.0° | 120.0° |
| S02 | C01 | H1 | H3 | 120.0° | 120.0° |
| S02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | S02 | C03 | H4 | 74.1° | 55.0° |
| O11 | C10 | C08 | H13 | 118.6° | 120.0° |
| O11 | C10 | C08 | O09 | 49.2° | 60.0° |
| O11 | C10 | C08 | C05 | 171.6° | 60.0° |
| O11 | C10 | C08 | H11 | 70.2° | 180.0° |
| O11 | C10 | C12 | H15 | 49.9° | 60.0° |
| C10 | C08 | C05 | C04 | 55.1° | 60.0° |
| C10 | C08 | O09 | C05 | 122.7° | 120.0° |
| C10 | C08 | O09 | H11 | 118.2° | 120.0° |
| C10 | C08 | C05 | H11 | 118.1° | 120.0° |
| C10 | C08 | C05 | C06 | 176.4° | 60.0° |
| C10 | C08 | C05 | H7 | 65.7° | 180.0° |
| C10 | C08 | O09 | H12 | 180.0° | 60.0° |
| C08 | C10 | O11 | H14 | 57.1° | 60.0° |
| C08 | C10 | C12 | H15 | 71.4° | 180.0° |
| C04 | C05 | C08 | O09 | 66.7° | 180.0° |
| C04 | C05 | C08 | C06 | 121.3° | 120.0° |
| C04 | C05 | C08 | H7 | 120.8° | 120.0° |
| C04 | C05 | C06 | H7 | 117.5° | 120.1° |
| C04 | C05 | C06 | O07 | 64.5° | 67.0° |
| C05 | C04 | C03 | H4 | 177.0° | 60.0° |
| C05 | C04 | H5 | H6 | 119.9° | 120.0° |
| C04 | C05 | C06 | H8 | 176.1° | 172.9° |
| C04 | C05 | C06 | H9 | 55.0° | 52.9° |
| C04 | C05 | C08 | H11 | 173.3° | 60.0° |
| O09 | C08 | C05 | H11 | 120.0° | 120.0° |
| O09 | C08 | C05 | C06 | 54.6° | 60.0° |
| O09 | C08 | C05 | H7 | 172.5° | 60.0° |
| O09 | C08 | C10 | H13 | 167.8° | 60.0° |
| C08 | C05 | C06 | H7 | 118.0° | 119.9° |
| C08 | C05 | C06 | O07 | 171.0° | 173.0° |
| C08 | C05 | C04 | H5 | 60.1° | 180.0° |
| C08 | C05 | C04 | H6 | 180.0° | 60.0° |
| C08 | C05 | C06 | H8 | 51.6° | 52.9° |
| C08 | C05 | C06 | H9 | 69.5° | 67.0° |
| C05 | C08 | O09 | H12 | 57.2° | 180.0° |
| C05 | C08 | C10 | H13 | 69.8° | 180.0° |
| C05 | C06 | O07 | H8 | 119.4° | 120.0° |
| C05 | C06 | O07 | H9 | 119.4° | 120.0° |
| C06 | C05 | C04 | H5 | 61.8° | 60.0° |
| C06 | C05 | C04 | H6 | 58.1° | 180.0° |
| C05 | C06 | H8 | H9 | 121.7° | 120.0° |
| C05 | C06 | O07 | H10 | 180.0° | 180.0° |
| C06 | C05 | C08 | H11 | 65.5° | 180.0° |
| O07 | C06 | C05 | H7 | 53.0° | 53.0° |
| O07 | C06 | H8 | H9 | 121.7° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 56.9° | 60.0° |
| H4 | C03 | C04 | H6 | 63.0° | 180.0° |
| H4 | C03 | C12 | H15 | 53.6° | 60.0° |
| H5 | C04 | C05 | H7 | 179.1° | 60.0° |
| H6 | C04 | C05 | H7 | 59.2° | 60.0° |
| H7 | C05 | C06 | H8 | 66.4° | 67.0° |
| H7 | C05 | C06 | H9 | 172.4° | 173.0° |
| H7 | C05 | C08 | H11 | 52.5° | 60.0° |
| H8 | C06 | O07 | H10 | 60.6° | 60.0° |
| H9 | C06 | O07 | H10 | 60.6° | 60.0° |
| H11 | C08 | O09 | H12 | 61.8° | 60.0° |
| H11 | C08 | C10 | H13 | 48.4° | 60.0° |
| H13 | C10 | O11 | H14 | 60.4° | 60.0° |
| H13 | C10 | C12 | H15 | 170.4° | 60.1° |
| H15 | C12 | N13 | H16 | 155.3° | 145.0° |
| H17 | C15 | H18 | H19 | 120.0° | 120.0° |
