M3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| O13 | C14 | sing | 1.43Å | 1.41Å | |
| N08 | C07 | sing | 1.47Å | 1.27Å | |
| N10 | C07 | sing | 1.47Å | 1.45Å | |
| C07 | N06 | sing | 1.47Å | 1.47Å | |
| C04 | N05 | sing | 1.47Å | 1.46Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| N06 | C01 | sing | 1.47Å | 1.46Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H06 | sing | 1.09Å | 1.10Å | |
| C03 | H05 | sing | 1.09Å | 1.10Å | |
| C04 | H08 | sing | 1.09Å | 1.10Å | |
| C04 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N05 | H18 | sing | 1.01Å | 1.00Å | |
| N05 | H19 | sing | 1.01Å | 1.00Å | |
| N06 | H2 | sing | 1.01Å | 1.00Å | |
| N08 | H3 | sing | 1.01Å | 1.00Å | |
| N08 | H2C | sing | 1.01Å | 1.00Å | |
| N10 | H4 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N10 | 113.6° | 109.5° |
| C11 | C12 | O13 | 109.5° | 109.4° |
| C12 | C11 | H12 | 108.4° | 109.5° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C11 | C12 | H13 | 109.4° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C11 | N10 | C07 | 116.6° | 111.0° |
| N10 | C11 | H12 | 108.4° | 109.4° |
| N10 | C11 | H11 | 108.4° | 109.5° |
| C11 | N10 | H4 | 107.7° | 110.9° |
| C12 | O13 | C14 | 113.0° | 114.0° |
| O13 | C12 | H13 | 109.5° | 109.5° |
| O13 | C12 | H14 | 109.4° | 109.5° |
| O13 | C14 | H17 | 109.5° | 109.4° |
| O13 | C14 | H15 | 109.5° | 109.5° |
| O13 | C14 | H16 | 109.4° | 109.5° |
| N08 | C07 | N10 | 109.4° | 109.5° |
| N08 | C07 | N06 | 107.1° | 109.5° |
| N08 | C07 | H1 | 113.0° | 109.5° |
| C07 | N08 | H3 | 109.5° | 111.0° |
| C07 | N08 | H2C | 109.5° | 111.0° |
| N10 | C07 | N06 | 107.5° | 109.5° |
| N10 | C07 | H1 | 109.9° | 109.5° |
| C07 | N10 | H4 | 107.6° | 111.0° |
| C07 | N06 | C01 | 114.0° | 111.0° |
| N06 | C07 | H1 | 109.7° | 109.4° |
| C07 | N06 | H2 | 108.3° | 111.0° |
| N05 | C04 | C03 | 111.0° | 109.5° |
| N05 | C04 | H08 | 109.1° | 109.4° |
| N05 | C04 | H07 | 109.1° | 109.5° |
| C04 | N05 | H18 | 109.5° | 111.0° |
| C04 | N05 | H19 | 109.5° | 111.0° |
| C04 | C03 | C02 | 109.8° | 109.4° |
| C04 | C03 | H06 | 109.4° | 109.5° |
| C04 | C03 | H05 | 109.4° | 109.5° |
| C03 | C04 | H08 | 109.1° | 109.5° |
| C03 | C04 | H07 | 109.1° | 109.5° |
| C03 | C02 | C01 | 112.4° | 109.4° |
| C03 | C02 | H04 | 108.7° | 109.5° |
| C03 | C02 | H03 | 108.7° | 109.5° |
| C02 | C03 | H06 | 109.4° | 109.5° |
| C02 | C03 | H05 | 109.4° | 109.4° |
| C02 | C01 | N06 | 113.1° | 109.5° |
| C02 | C01 | H01 | 108.6° | 109.5° |
| C02 | C01 | H02 | 108.5° | 109.5° |
| C01 | C02 | H04 | 108.8° | 109.5° |
| C01 | C02 | H03 | 108.7° | 109.4° |
| N06 | C01 | H01 | 108.6° | 109.4° |
| N06 | C01 | H02 | 108.6° | 109.5° |
| C01 | N06 | H2 | 108.3° | 111.0° |
| H01 | C01 | H02 | 109.5° | 109.5° |
| H04 | C02 | H03 | 109.5° | 109.5° |
| H06 | C03 | H05 | 109.5° | 109.5° |
| H08 | C04 | H07 | 109.5° | 109.5° |
| H12 | C11 | H11 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H17 | C14 | H15 | 109.5° | 109.5° |
| H17 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H18 | N05 | H19 | 109.4° | 111.1° |
| H3 | N08 | H2C | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N10 | H12 | 120.6° | 120.0° |
| C12 | C11 | N10 | H11 | 120.6° | 120.1° |
| C11 | C12 | O13 | H13 | 120.0° | 120.0° |
| C11 | C12 | O13 | H14 | 120.0° | 119.9° |
| C11 | C12 | O13 | C14 | 168.0° | 180.0° |
| C12 | C11 | N10 | C07 | 57.8° | 180.0° |
| C12 | C11 | H12 | H11 | 118.1° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C12 | C11 | N10 | H4 | 178.8° | 56.0° |
| N10 | C11 | C12 | O13 | 65.1° | 65.0° |
| C11 | N10 | C07 | N08 | 44.6° | 75.0° |
| C11 | N10 | C07 | H4 | 121.0° | 123.9° |
| C11 | N10 | C07 | N06 | 160.7° | 165.0° |
| C11 | N10 | C07 | H1 | 80.0° | 45.0° |
| N10 | C11 | H12 | H11 | 118.1° | 119.9° |
| N10 | C11 | C12 | H13 | 55.0° | 175.0° |
| N10 | C11 | C12 | H14 | 174.9° | 54.9° |
| O13 | C12 | C11 | H12 | 55.5° | 175.0° |
| O13 | C12 | C11 | H11 | 174.3° | 55.0° |
| O13 | C12 | H13 | H14 | 120.0° | 120.1° |
| C12 | O13 | C14 | H17 | 180.0° | 60.0° |
| C12 | O13 | C14 | H15 | 60.0° | 180.0° |
| C12 | O13 | C14 | H16 | 60.0° | 60.0° |
| C14 | O13 | C12 | H13 | 48.0° | 60.1° |
| C14 | O13 | C12 | H14 | 72.0° | 60.0° |
| O13 | C14 | H17 | H15 | 120.0° | 120.0° |
| O13 | C14 | H17 | H16 | 120.0° | 120.0° |
| O13 | C14 | H15 | H16 | 120.0° | 120.0° |
| N08 | C07 | N10 | N06 | 116.0° | 120.0° |
| N08 | C07 | N10 | H1 | 124.6° | 120.0° |
| N08 | C07 | N06 | H1 | 123.0° | 120.0° |
| N08 | C07 | N06 | C01 | 158.8° | 75.0° |
| N08 | C07 | N06 | H2 | 80.6° | 49.0° |
| C07 | N08 | H3 | H2C | 120.0° | 123.9° |
| N08 | C07 | N10 | H4 | 76.4° | 49.0° |
| N10 | C07 | N06 | H1 | 119.5° | 120.0° |
| N10 | C07 | N06 | C01 | 41.2° | 165.0° |
| C07 | N10 | C11 | H12 | 62.8° | 60.0° |
| C07 | N10 | C11 | H11 | 178.4° | 60.0° |
| N10 | C07 | N06 | H2 | 161.9° | 71.0° |
| N10 | C07 | N08 | H3 | 180.0° | 63.9° |
| N10 | C07 | N08 | H2C | 60.0° | 60.0° |
| C07 | N06 | C01 | C02 | 103.3° | 180.0° |
| C07 | N06 | C01 | H2 | 120.7° | 124.0° |
| C07 | N06 | C01 | H01 | 136.2° | 60.0° |
| C07 | N06 | C01 | H02 | 17.3° | 60.0° |
| N06 | C07 | N08 | H3 | 63.7° | 176.1° |
| N06 | C07 | N08 | H2C | 176.2° | 60.0° |
| N06 | C07 | N10 | H4 | 39.6° | 71.1° |
| N05 | C04 | C03 | H08 | 120.2° | 120.0° |
| N05 | C04 | C03 | H07 | 120.2° | 120.1° |
| N05 | C04 | C03 | C02 | 79.3° | 180.0° |
| N05 | C04 | C03 | H06 | 160.6° | 60.0° |
| N05 | C04 | C03 | H05 | 40.7° | 60.0° |
| N05 | C04 | H08 | H07 | 119.3° | 120.0° |
| C04 | N05 | H18 | H19 | 120.0° | 124.0° |
| C04 | C03 | C02 | H06 | 120.1° | 120.0° |
| C04 | C03 | C02 | H05 | 120.0° | 120.0° |
| C04 | C03 | C02 | C01 | 178.6° | 180.0° |
| C04 | C03 | C02 | H04 | 61.0° | 60.0° |
| C04 | C03 | C02 | H03 | 58.1° | 60.0° |
| C04 | C03 | H06 | H05 | 119.8° | 120.0° |
| C03 | C04 | H08 | H07 | 119.3° | 120.0° |
| C03 | C04 | N05 | H18 | 180.0° | 56.0° |
| C03 | C04 | N05 | H19 | 60.0° | 180.0° |
| C03 | C02 | C01 | H04 | 120.5° | 120.0° |
| C03 | C02 | C01 | H03 | 120.4° | 120.0° |
| C03 | C02 | C01 | N06 | 83.5° | 180.0° |
| C03 | C02 | C01 | H01 | 37.1° | 60.1° |
| C03 | C02 | C01 | H02 | 156.0° | 60.0° |
| C03 | C02 | H04 | H03 | 118.6° | 120.0° |
| C02 | C03 | H06 | H05 | 119.8° | 120.0° |
| C02 | C03 | C04 | H08 | 40.9° | 60.0° |
| C02 | C03 | C04 | H07 | 160.5° | 60.0° |
| C02 | C01 | N06 | H01 | 120.6° | 120.0° |
| C02 | C01 | N06 | H02 | 120.5° | 120.0° |
| C02 | C01 | H01 | H02 | 118.3° | 120.1° |
| C01 | C02 | H04 | H03 | 118.7° | 120.0° |
| C01 | C02 | C03 | H06 | 58.5° | 60.0° |
| C01 | C02 | C03 | H05 | 61.4° | 60.0° |
| C02 | C01 | N06 | H2 | 136.1° | 56.0° |
| N06 | C01 | H01 | H02 | 118.3° | 120.0° |
| N06 | C01 | C02 | H04 | 156.1° | 60.0° |
| N06 | C01 | C02 | H03 | 36.9° | 60.0° |
| C01 | N06 | C07 | H1 | 78.3° | 45.0° |
| H01 | C01 | C02 | H04 | 83.4° | 60.0° |
| H01 | C01 | C02 | H03 | 157.5° | 180.0° |
| H01 | C01 | N06 | H2 | 15.5° | 64.0° |
| H02 | C01 | C02 | H04 | 35.5° | 180.0° |
| H02 | C01 | C02 | H03 | 83.6° | 60.0° |
| H02 | C01 | N06 | H2 | 103.4° | 176.1° |
| H04 | C02 | C03 | H06 | 179.0° | NaN° |
| H04 | C02 | C03 | H05 | 59.1° | 60.0° |
| H03 | C02 | C03 | H06 | 61.9° | 60.0° |
| H03 | C02 | C03 | H05 | 178.2° | 180.0° |
| H06 | C03 | C04 | H08 | 79.1° | 180.0° |
| H06 | C03 | C04 | H07 | 40.4° | 60.0° |
| H05 | C03 | C04 | H08 | 160.9° | 60.0° |
| H05 | C03 | C04 | H07 | 79.5° | 179.9° |
| H08 | C04 | N05 | H18 | 59.8° | 64.0° |
| H08 | C04 | N05 | H19 | 60.2° | 60.0° |
| H07 | C04 | N05 | H18 | 59.8° | 176.0° |
| H07 | C04 | N05 | H19 | 179.7° | 60.0° |
| H1 | C07 | N06 | H2 | 42.4° | 169.0° |
| H1 | C07 | N08 | H3 | 57.2° | 56.1° |
| H1 | C07 | N08 | H2C | 62.8° | 180.0° |
| H1 | C07 | N10 | H4 | 159.0° | 169.0° |
| H12 | C11 | C12 | H13 | 175.6° | 55.0° |
| H12 | C11 | C12 | H14 | 64.5° | 65.0° |
| H12 | C11 | N10 | H4 | 58.2° | 176.0° |
| H11 | C11 | C12 | H13 | 65.7° | 65.0° |
| H11 | C11 | C12 | H14 | 54.3° | 175.0° |
| H11 | C11 | N10 | H4 | 60.6° | 64.1° |
| H17 | C14 | H15 | H16 | 120.0° | 120.0° |
