T1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.53Å | 1.47Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.48Å | |
| C06 | N07 | sing | 1.47Å | 1.62Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| N07 | C02 | sing | 1.47Å | 1.50Å | |
| N07 | C08 | sing | 1.35Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.44Å | |
| C12 | O13 | sing | 1.43Å | 1.42Å | |
| C08 | N10 | sing | 1.35Å | 1.46Å | |
| C08 | O09 | doub | 1.22Å | 1.18Å | |
| N10 | C15 | sing | 1.47Å | 1.44Å | |
| O13 | C14 | sing | 1.43Å | 1.41Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 111.3° | 109.3° |
| C05 | C04 | C03 | 115.1° | 109.6° |
| C05 | C04 | H9 | 108.1° | 109.5° |
| C05 | C04 | H10 | 108.1° | 109.5° |
| C04 | C05 | H11 | 109.0° | 109.5° |
| C04 | C05 | H12 | 109.0° | 109.6° |
| C05 | C06 | N07 | 111.8° | 108.9° |
| C06 | C05 | H11 | 109.0° | 109.5° |
| C06 | C05 | H12 | 109.0° | 109.5° |
| C05 | C06 | H13 | 108.9° | 109.6° |
| C05 | C06 | H14 | 108.9° | 109.6° |
| C04 | C03 | C02 | 116.8° | 109.3° |
| C04 | C03 | H7 | 107.6° | 109.5° |
| C04 | C03 | H8 | 107.6° | 109.5° |
| C03 | C04 | H9 | 108.0° | 109.5° |
| C03 | C04 | H10 | 108.0° | 109.4° |
| C06 | N07 | C02 | 106.4° | 118.7° |
| C06 | N07 | C08 | 132.2° | 120.7° |
| N07 | C06 | H13 | 108.9° | 109.5° |
| N07 | C06 | H14 | 108.9° | 109.6° |
| C01 | C02 | C03 | 109.5° | 109.6° |
| C01 | C02 | N07 | 109.9° | 109.6° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 107.2° | 109.6° |
| C03 | C02 | N07 | 115.4° | 108.9° |
| C03 | C02 | H6 | 107.1° | 109.6° |
| C02 | C03 | H7 | 107.6° | 109.5° |
| C02 | C03 | H8 | 107.6° | 109.5° |
| C02 | N07 | C08 | 121.4° | 120.6° |
| N07 | C02 | H6 | 107.4° | 109.6° |
| N07 | C08 | N10 | 124.5° | 120.0° |
| N07 | C08 | O09 | 118.9° | 120.0° |
| C12 | C11 | N10 | 112.4° | 108.3° |
| C11 | C12 | O13 | 112.9° | 109.3° |
| C12 | C11 | H15 | 108.7° | 109.7° |
| C12 | C11 | H16 | 108.7° | 109.7° |
| C11 | C12 | H17 | 108.6° | 109.5° |
| C11 | C12 | H18 | 108.6° | 109.5° |
| C11 | N10 | C08 | 127.8° | 121.0° |
| C11 | N10 | C15 | 110.7° | 118.0° |
| N10 | C11 | H15 | 108.7° | 109.7° |
| N10 | C11 | H16 | 108.8° | 109.7° |
| C12 | O13 | C14 | 112.5° | 114.1° |
| O13 | C12 | H17 | 108.6° | 109.5° |
| O13 | C12 | H18 | 108.6° | 109.6° |
| N10 | C08 | O09 | 116.5° | 120.0° |
| C08 | N10 | C15 | 121.5° | 121.0° |
| N10 | C15 | C14 | 109.5° | 108.4° |
| N10 | C15 | H1 | 109.5° | 109.7° |
| N10 | C15 | H2 | 109.4° | 109.7° |
| O13 | C14 | C15 | 111.5° | 109.2° |
| O13 | C14 | H19 | 109.0° | 109.6° |
| O13 | C14 | H20 | 109.0° | 109.6° |
| C14 | C15 | H1 | 109.5° | 109.7° |
| C14 | C15 | H2 | 109.5° | 109.6° |
| C15 | C14 | H19 | 108.9° | 109.5° |
| C15 | C14 | H20 | 109.0° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.7° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.4° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.4° |
| H11 | C05 | H12 | 109.5° | 109.6° |
| H13 | C06 | H14 | 109.5° | 109.7° |
| H15 | C11 | H16 | 109.5° | 109.7° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H11 | 120.3° | 119.9° |
| C04 | C05 | C06 | H12 | 120.3° | 120.0° |
| C05 | C04 | C03 | H9 | 120.8° | 120.1° |
| C05 | C04 | C03 | H10 | 120.8° | 120.0° |
| C04 | C05 | C06 | N07 | 58.7° | 54.6° |
| C05 | C04 | C03 | C02 | 40.9° | 61.4° |
| C05 | C04 | C03 | H7 | 161.9° | 178.7° |
| C05 | C04 | C03 | H8 | 80.2° | 58.5° |
| C05 | C04 | H9 | H10 | 117.5° | 120.0° |
| C04 | C05 | H11 | H12 | 119.1° | 120.2° |
| C04 | C05 | C06 | H13 | 179.1° | 65.1° |
| C04 | C05 | C06 | H14 | 61.6° | 174.4° |
| C06 | C05 | C04 | C03 | 49.0° | 61.4° |
| C05 | C06 | N07 | H13 | 120.4° | 119.8° |
| C05 | C06 | N07 | H14 | 120.3° | 119.9° |
| C05 | C06 | N07 | C02 | 58.0° | 53.4° |
| C05 | C06 | N07 | C08 | 122.3° | 126.4° |
| C06 | C05 | C04 | H9 | 71.8° | 58.7° |
| C06 | C05 | C04 | H10 | 169.8° | 178.6° |
| C06 | C05 | H11 | H12 | 119.2° | 120.1° |
| C05 | C06 | H13 | H14 | 118.9° | 120.4° |
| C04 | C03 | C02 | C01 | 81.5° | 174.4° |
| C04 | C03 | C02 | H7 | 121.1° | 119.9° |
| C04 | C03 | C02 | H8 | 121.0° | 120.0° |
| C04 | C03 | C02 | N07 | 43.1° | 54.6° |
| C04 | C03 | C02 | H6 | 162.6° | 65.3° |
| C04 | C03 | H7 | H8 | 116.6° | 120.1° |
| C03 | C04 | H9 | H10 | 117.4° | 119.9° |
| C03 | C04 | C05 | H11 | 71.3° | 178.7° |
| C03 | C04 | C05 | H12 | 169.3° | 58.5° |
| C06 | N07 | C02 | C01 | 75.3° | 173.2° |
| C06 | N07 | C02 | C03 | 49.0° | 53.4° |
| C06 | N07 | C02 | C08 | 179.7° | 179.8° |
| C06 | N07 | C08 | N10 | 0.2° | 24.1° |
| C06 | N07 | C08 | O09 | 179.9° | 155.8° |
| C06 | N07 | C02 | H6 | 168.4° | 66.5° |
| N07 | C06 | C05 | H11 | 61.5° | 174.5° |
| N07 | C06 | C05 | H12 | 179.0° | 65.4° |
| N07 | C06 | H13 | H14 | 118.9° | 120.2° |
| C01 | C02 | C03 | N07 | 124.5° | 119.8° |
| C01 | C02 | C03 | H6 | 115.9° | 120.3° |
| C01 | C02 | N07 | H6 | 116.3° | 120.3° |
| C01 | C02 | N07 | C08 | 104.4° | 6.5° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.1° |
| C02 | C01 | H4 | H5 | 120.0° | 120.1° |
| C01 | C02 | C03 | H7 | 39.6° | 65.7° |
| C01 | C02 | C03 | H8 | 157.5° | 54.4° |
| C03 | C02 | N07 | H6 | 119.4° | 119.8° |
| C03 | C02 | N07 | C08 | 131.2° | 126.4° |
| C03 | C02 | C01 | H3 | 180.0° | 52.2° |
| C03 | C02 | C01 | H4 | 60.0° | 172.1° |
| C03 | C02 | C01 | H5 | 60.0° | 67.8° |
| C02 | C03 | H7 | H8 | 116.7° | 120.1° |
| C02 | C03 | C04 | H9 | 79.9° | 58.7° |
| C02 | C03 | C04 | H10 | 161.7° | 178.6° |
| C02 | N07 | C08 | N10 | 179.8° | 155.6° |
| C02 | N07 | C08 | O09 | 0.2° | 24.5° |
| N07 | C02 | C01 | H3 | 52.3° | 171.6° |
| N07 | C02 | C01 | H4 | 67.7° | 68.5° |
| N07 | C02 | C01 | H5 | 172.3° | 51.6° |
| N07 | C02 | C03 | H7 | 164.1° | 174.5° |
| N07 | C02 | C03 | H8 | 78.0° | 65.4° |
| C02 | N07 | C06 | H13 | 178.4° | 66.4° |
| C02 | N07 | C06 | H14 | 62.3° | 173.3° |
| N07 | C08 | N10 | C11 | 0.3° | 159.1° |
| N07 | C08 | N10 | O09 | 180.0° | 179.9° |
| N07 | C08 | N10 | C15 | 179.8° | 20.9° |
| C08 | N07 | C02 | H6 | 11.9° | 113.8° |
| C08 | N07 | C06 | H13 | 1.9° | 113.8° |
| C08 | N07 | C06 | H14 | 117.4° | 6.5° |
| C12 | C11 | N10 | H15 | 120.4° | 119.7° |
| C12 | C11 | N10 | H16 | 120.4° | 119.7° |
| C11 | C12 | O13 | H17 | 120.5° | 119.9° |
| C11 | C12 | O13 | H18 | 120.5° | 120.0° |
| C12 | C11 | N10 | C08 | 179.4° | 129.5° |
| C12 | C11 | N10 | C15 | 0.6° | 50.5° |
| C11 | C12 | O13 | C14 | 45.5° | 62.6° |
| C12 | C11 | H15 | H16 | 118.6° | 120.6° |
| C11 | C12 | H17 | H18 | 118.4° | 120.1° |
| N10 | C11 | C12 | O13 | 53.5° | 52.3° |
| C11 | N10 | C08 | C15 | 179.9° | 180.0° |
| C11 | N10 | C08 | O09 | 179.7° | 20.8° |
| C11 | N10 | C15 | C14 | 53.7° | 50.6° |
| C11 | N10 | C15 | H1 | 173.8° | 69.2° |
| C11 | N10 | C15 | H2 | 66.3° | 170.3° |
| N10 | C11 | H15 | H16 | 118.7° | 120.5° |
| N10 | C11 | C12 | H17 | 67.1° | 172.2° |
| N10 | C11 | C12 | H18 | 174.0° | 67.7° |
| C12 | O13 | C14 | C15 | 9.7° | 62.6° |
| O13 | C12 | C11 | H15 | 67.0° | 172.0° |
| O13 | C12 | C11 | H16 | 173.9° | 67.4° |
| O13 | C12 | H17 | H18 | 118.4° | 120.1° |
| C12 | O13 | C14 | H19 | 130.0° | 57.3° |
| C12 | O13 | C14 | H20 | 110.7° | 177.5° |
| C08 | N10 | C15 | C14 | 126.4° | 129.4° |
| C08 | N10 | C15 | H1 | 6.3° | 110.8° |
| C08 | N10 | C15 | H2 | 113.6° | 9.7° |
| C08 | N10 | C11 | H15 | 60.2° | 9.7° |
| C08 | N10 | C11 | H16 | 58.9° | 110.8° |
| O09 | C08 | N10 | C15 | 0.2° | 159.2° |
| N10 | C15 | C14 | O13 | 62.6° | 52.3° |
| N10 | C15 | C14 | H1 | 120.0° | 119.8° |
| N10 | C15 | C14 | H2 | 120.0° | 119.7° |
| N10 | C15 | H1 | H2 | 120.0° | 120.5° |
| C15 | N10 | C11 | H15 | 119.9° | 170.2° |
| C15 | N10 | C11 | H16 | 121.0° | 69.2° |
| N10 | C15 | C14 | H19 | 177.1° | 67.6° |
| N10 | C15 | C14 | H20 | 57.8° | 172.3° |
| O13 | C14 | C15 | H19 | 120.3° | 120.0° |
| O13 | C14 | C15 | H20 | 120.3° | 120.0° |
| O13 | C14 | C15 | H1 | 177.4° | 67.5° |
| O13 | C14 | C15 | H2 | 57.4° | 172.1° |
| C14 | O13 | C12 | H17 | 75.0° | 177.5° |
| C14 | O13 | C12 | H18 | 166.0° | 57.3° |
| O13 | C14 | H19 | H20 | 119.1° | 120.2° |
| C14 | C15 | H1 | H2 | 120.0° | 120.5° |
| C15 | C14 | H19 | H20 | 119.0° | 120.0° |
| H1 | C15 | C14 | H19 | 57.1° | 172.6° |
| H1 | C15 | C14 | H20 | 62.2° | 52.5° |
| H2 | C15 | C14 | H19 | 62.9° | 52.1° |
| H2 | C15 | C14 | H20 | 177.8° | 68.0° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H3 | C01 | C02 | H6 | 64.1° | 68.1° |
| H4 | C01 | C02 | H6 | 175.9° | 51.8° |
| H5 | C01 | C02 | H6 | 55.9° | 171.9° |
| H6 | C02 | C03 | H7 | 76.3° | 54.7° |
| H6 | C02 | C03 | H8 | 41.5° | 174.7° |
| H7 | C03 | C04 | H9 | 41.1° | 61.2° |
| H7 | C03 | C04 | H10 | 77.2° | 58.7° |
| H8 | C03 | C04 | H9 | 159.0° | 178.7° |
| H8 | C03 | C04 | H10 | 40.6° | 61.5° |
| H9 | C04 | C05 | H11 | 167.9° | 61.2° |
| H9 | C04 | C05 | H12 | 48.5° | 178.6° |
| H10 | C04 | C05 | H11 | 49.6° | 58.7° |
| H10 | C04 | C05 | H12 | 69.9° | 61.4° |
| H11 | C05 | C06 | H13 | 58.8° | 54.8° |
| H11 | C05 | C06 | H14 | 178.1° | 65.7° |
| H12 | C05 | C06 | H13 | 60.6° | 174.9° |
| H12 | C05 | C06 | H14 | 58.7° | 54.5° |
| H15 | C11 | C12 | H17 | 172.5° | 68.0° |
| H15 | C11 | C12 | H18 | 53.5° | 52.1° |
| H16 | C11 | C12 | H17 | 53.4° | 52.5° |
| H16 | C11 | C12 | H18 | 65.6° | 172.6° |
