81T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | O14 | doub | 1.21Å | 1.19Å | |
| C02 | N03 | sing | 1.35Å | 1.48Å | |
| N03 | C04 | sing | 1.46Å | 1.48Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C07 | C05 | sing | 1.53Å | 1.55Å | |
| C04 | C05 | sing | 1.54Å | 1.63Å | |
| C04 | C13 | sing | 1.55Å | 1.27Å | |
| C05 | N08 | sing | 1.48Å | 1.29Å | |
| C13 | C10 | sing | 1.55Å | 1.55Å | |
| N08 | O09 | sing | 1.46Å | 1.16Å | |
| N08 | C10 | sing | 1.49Å | 1.52Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| N03 | H19 | sing | 0.97Å | 1.00Å | |
| O09 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O14 | 119.5° | 120.0° |
| C01 | C02 | N03 | 118.9° | 120.0° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| O14 | C02 | N03 | 121.5° | 120.0° |
| C02 | N03 | C04 | 123.0° | 120.0° |
| C02 | N03 | H19 | 118.5° | 120.0° |
| N03 | C04 | C05 | 111.9° | 110.3° |
| N03 | C04 | C13 | 110.5° | 110.2° |
| N03 | C04 | H6 | 109.1° | 110.3° |
| C04 | N03 | H19 | 118.5° | 120.0° |
| C06 | C05 | C07 | 110.2° | 110.0° |
| C06 | C05 | C04 | 109.7° | 109.9° |
| C06 | C05 | N08 | 110.8° | 109.8° |
| C05 | C06 | H7 | 109.5° | 109.5° |
| C05 | C06 | H8 | 109.4° | 109.5° |
| C05 | C06 | H9 | 109.5° | 109.5° |
| C07 | C05 | C04 | 111.1° | 109.9° |
| C07 | C05 | N08 | 108.9° | 110.0° |
| C05 | C07 | H10 | 109.5° | 109.5° |
| C05 | C07 | H11 | 109.5° | 109.5° |
| C05 | C07 | H12 | 109.4° | 109.4° |
| C05 | C04 | C13 | 105.6° | 105.1° |
| C04 | C05 | N08 | 106.1° | 107.1° |
| C05 | C04 | H6 | 107.3° | 110.3° |
| C04 | C13 | C10 | 106.3° | 102.9° |
| C04 | C13 | H1 | 110.3° | 110.7° |
| C04 | C13 | H2 | 110.3° | 110.8° |
| C13 | C04 | H6 | 112.4° | 110.4° |
| C05 | N08 | O09 | 110.1° | 111.0° |
| C05 | N08 | C10 | 105.4° | 105.7° |
| C13 | C10 | N08 | 105.6° | 103.4° |
| C13 | C10 | C12 | 110.7° | 110.6° |
| C13 | C10 | C11 | 110.1° | 110.7° |
| C10 | C13 | H1 | 110.2° | 110.7° |
| C10 | C13 | H2 | 110.3° | 110.8° |
| O09 | N08 | C10 | 109.7° | 110.8° |
| N08 | O09 | H20 | 109.5° | 113.9° |
| N08 | C10 | C12 | 109.7° | 110.7° |
| N08 | C10 | C11 | 110.6° | 110.7° |
| C12 | C10 | C11 | 110.0° | 110.6° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| C10 | C12 | H18 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 110.6° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H7 | C06 | H9 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.4° |
| H10 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.4° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H16 | C12 | H18 | 109.4° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O14 | N03 | 180.0° | 180.0° |
| C01 | C02 | N03 | C04 | 179.8° | 180.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.1° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | N03 | H19 | 0.2° | 0.0° |
| O14 | C02 | N03 | C04 | 0.2° | 0.0° |
| O14 | C02 | C01 | H3 | 0.0° | 90.0° |
| O14 | C02 | C01 | H4 | 120.0° | 150.0° |
| O14 | C02 | C01 | H5 | 120.0° | 30.0° |
| O14 | C02 | N03 | H19 | 179.8° | 180.0° |
| C02 | N03 | C04 | H19 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 133.2° | 155.0° |
| C02 | N03 | C04 | C13 | 109.5° | 89.4° |
| N03 | C02 | C01 | H3 | 180.0° | 90.0° |
| N03 | C02 | C01 | H4 | 60.0° | 30.0° |
| N03 | C02 | C01 | H5 | 60.0° | 150.0° |
| C02 | N03 | C04 | H6 | 14.6° | 32.9° |
| N03 | C04 | C05 | C06 | 84.2° | 123.0° |
| N03 | C04 | C05 | C07 | 37.9° | 1.8° |
| N03 | C04 | C05 | C13 | 120.3° | 118.8° |
| N03 | C04 | C05 | H6 | 119.6° | 122.2° |
| N03 | C04 | C13 | H6 | 122.1° | 122.2° |
| N03 | C04 | C05 | N08 | 156.1° | 117.7° |
| N03 | C04 | C13 | C10 | 145.5° | 140.8° |
| N03 | C04 | C13 | H1 | 26.1° | 100.8° |
| N03 | C04 | C13 | H2 | 95.0° | 22.3° |
| C06 | C05 | C07 | C04 | 121.8° | 121.2° |
| C06 | C05 | C07 | N08 | 121.8° | 121.1° |
| C06 | C05 | C04 | N08 | 119.7° | 119.3° |
| C06 | C05 | C04 | C13 | 155.5° | 118.1° |
| C06 | C05 | N08 | O09 | 95.2° | 145.5° |
| C06 | C05 | N08 | C10 | 146.5° | 94.2° |
| C06 | C05 | C04 | H6 | 35.4° | 0.9° |
| C05 | C06 | H7 | H8 | 120.0° | 120.0° |
| C05 | C06 | H7 | H9 | 120.0° | 120.0° |
| C05 | C06 | H8 | H9 | 120.0° | 120.0° |
| C06 | C05 | C07 | H10 | 180.0° | 178.8° |
| C06 | C05 | C07 | H11 | 60.0° | 58.8° |
| C06 | C05 | C07 | H12 | 60.0° | 61.2° |
| C07 | C05 | C04 | N08 | 118.2° | 119.5° |
| C07 | C05 | C04 | C13 | 82.4° | 120.6° |
| C07 | C05 | N08 | O09 | 26.2° | 24.3° |
| C07 | C05 | N08 | C10 | 92.1° | 144.5° |
| C07 | C05 | C04 | H6 | 157.5° | 120.4° |
| C07 | C05 | C06 | H7 | 180.0° | 54.9° |
| C07 | C05 | C06 | H8 | 60.0° | 65.2° |
| C07 | C05 | C06 | H9 | 60.0° | 174.9° |
| C05 | C07 | H10 | H11 | 120.0° | 120.0° |
| C05 | C07 | H10 | H12 | 120.0° | 120.0° |
| C05 | C07 | H11 | H12 | 120.0° | 120.0° |
| C05 | C04 | C13 | H6 | 116.7° | 118.9° |
| C05 | C04 | C13 | C10 | 24.3° | 21.9° |
| C04 | C05 | N08 | O09 | 145.8° | 95.1° |
| C04 | C05 | N08 | C10 | 27.6° | 25.1° |
| C05 | C04 | C13 | H1 | 95.2° | 140.3° |
| C05 | C04 | C13 | H2 | 143.8° | 96.5° |
| C04 | C05 | C06 | H7 | 57.4° | 66.3° |
| C04 | C05 | C06 | H8 | 62.6° | 173.7° |
| C04 | C05 | C06 | H9 | 177.4° | 53.7° |
| C04 | C05 | C07 | H10 | 58.2° | 60.0° |
| C04 | C05 | C07 | H11 | 178.2° | 180.0° |
| C04 | C05 | C07 | H12 | 61.8° | 60.0° |
| C05 | C04 | N03 | H19 | 46.9° | 25.0° |
| C13 | C04 | C05 | N08 | 35.8° | 1.1° |
| C04 | C13 | C10 | H1 | 119.5° | 118.3° |
| C04 | C13 | C10 | H2 | 119.5° | 118.5° |
| C04 | C13 | C10 | N08 | 9.3° | 37.3° |
| C04 | C13 | C10 | C12 | 128.0° | 155.8° |
| C04 | C13 | C10 | C11 | 110.2° | 81.2° |
| C04 | C13 | H1 | H2 | 121.5° | 123.3° |
| C13 | C04 | N03 | H19 | 70.5° | 90.6° |
| C05 | N08 | C10 | C13 | 14.3° | 39.0° |
| C05 | N08 | O09 | C10 | 115.6° | 117.2° |
| C05 | N08 | C10 | C12 | 105.1° | 157.5° |
| C05 | N08 | C10 | C11 | 133.4° | 79.5° |
| N08 | C05 | C04 | H6 | 84.3° | 120.2° |
| N08 | C05 | C06 | H7 | 59.4° | 176.1° |
| N08 | C05 | C06 | H8 | 179.4° | 56.0° |
| N08 | C05 | C06 | H9 | 60.6° | 63.9° |
| N08 | C05 | C07 | H10 | 58.2° | 57.7° |
| N08 | C05 | C07 | H11 | 61.8° | 62.2° |
| N08 | C05 | C07 | H12 | 178.2° | 177.7° |
| C05 | N08 | O09 | H20 | 180.0° | 179.9° |
| C13 | C10 | N08 | O09 | 132.8° | 81.4° |
| C13 | C10 | N08 | C12 | 119.4° | 118.5° |
| C13 | C10 | N08 | C11 | 119.2° | 118.5° |
| C13 | C10 | C12 | C11 | 121.9° | 123.0° |
| C10 | C13 | H1 | H2 | 121.5° | 123.2° |
| C10 | C13 | C04 | H6 | 92.4° | 97.0° |
| C13 | C10 | C11 | H13 | 180.0° | 72.3° |
| C13 | C10 | C11 | H14 | 60.0° | 47.7° |
| C13 | C10 | C11 | H15 | 60.0° | 167.7° |
| C13 | C10 | C12 | H16 | 180.0° | 177.7° |
| C13 | C10 | C12 | H17 | 60.0° | 57.7° |
| C13 | C10 | C12 | H18 | 60.0° | 62.3° |
| O09 | N08 | C10 | C12 | 13.4° | 37.1° |
| O09 | N08 | C10 | C11 | 108.1° | 160.1° |
| N08 | C10 | C12 | C11 | 121.9° | 123.0° |
| N08 | C10 | C13 | H1 | 110.2° | 155.7° |
| N08 | C10 | C13 | H2 | 128.8° | 81.2° |
| N08 | C10 | C11 | H13 | 63.6° | 173.7° |
| N08 | C10 | C11 | H14 | 176.4° | 66.3° |
| N08 | C10 | C11 | H15 | 56.4° | 53.7° |
| N08 | C10 | C12 | H16 | 63.8° | 63.7° |
| N08 | C10 | C12 | H17 | 56.2° | 56.3° |
| N08 | C10 | C12 | H18 | 176.2° | 176.3° |
| C10 | N08 | O09 | H20 | 64.4° | 62.9° |
| C12 | C10 | C13 | H1 | 8.5° | 85.8° |
| C12 | C10 | C13 | H2 | 112.5° | 37.3° |
| C12 | C10 | C11 | H13 | 57.8° | 50.6° |
| C12 | C10 | C11 | H14 | 62.3° | 170.7° |
| C12 | C10 | C11 | H15 | 177.7° | 69.3° |
| C10 | C12 | H16 | H17 | 120.0° | 120.0° |
| C10 | C12 | H16 | H18 | 120.0° | 120.1° |
| C10 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C10 | C13 | H1 | 130.3° | 37.2° |
| C11 | C10 | C13 | H2 | 9.3° | 160.3° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C11 | C10 | C12 | H16 | 58.0° | 59.3° |
| C11 | C10 | C12 | H17 | 178.1° | 179.3° |
| C11 | C10 | C12 | H18 | 61.9° | 60.7° |
| H1 | C13 | C04 | H6 | 148.1° | 21.3° |
| H2 | C13 | C04 | H6 | 27.1° | 144.5° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H6 | C04 | N03 | H19 | 165.4° | 147.1° |
| H7 | C06 | H8 | H9 | 120.0° | 120.0° |
| H10 | C07 | H11 | H12 | 120.0° | 120.0° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
| H16 | C12 | H17 | H18 | 120.0° | 120.0° |
