D9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.22Å | 1.17Å | |
| C09 | N11 | sing | 1.35Å | 1.48Å | |
| C09 | C04 | sing | 1.47Å | 1.56Å | |
| N14 | C13 | sing | 1.47Å | 1.47Å | |
| C12 | N11 | sing | 1.46Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C04 | C03 | doub | 1.38Å | 1.54Å | |
| C04 | C05 | sing | 1.41Å | 1.51Å | |
| C03 | N02 | sing | 1.35Å | 1.51Å | |
| C15 | C13 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | doub | 1.36Å | 1.50Å | |
| C13 | C19 | sing | 1.53Å | 1.53Å | |
| N02 | C01 | sing | 1.46Å | 1.51Å | |
| N02 | C07 | sing | 1.34Å | 1.48Å | |
| C06 | C07 | sing | 1.41Å | 1.56Å | |
| C07 | O08 | doub | 1.22Å | 1.17Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å | |
| N14 | H20 | sing | 1.01Å | 1.00Å | |
| N14 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | N11 | 120.3° | 119.9° |
| O10 | C09 | C04 | 119.8° | 120.0° |
| N11 | C09 | C04 | 120.0° | 120.0° |
| C09 | N11 | C12 | 120.6° | 120.0° |
| C09 | N11 | H19 | 119.7° | 120.0° |
| C09 | C04 | C03 | 119.1° | 120.2° |
| C09 | C04 | C05 | 120.7° | 120.3° |
| N14 | C13 | C12 | 109.4° | 109.5° |
| N14 | C13 | C15 | 108.2° | 109.5° |
| N14 | C13 | C19 | 109.0° | 109.5° |
| C13 | N14 | H20 | 109.5° | 111.0° |
| C13 | N14 | H21 | 109.5° | 111.0° |
| N11 | C12 | C13 | 112.1° | 109.5° |
| N11 | C12 | H11 | 108.8° | 109.5° |
| N11 | C12 | H12 | 108.8° | 109.5° |
| C12 | N11 | H19 | 119.7° | 120.0° |
| C12 | C13 | C15 | 109.0° | 109.5° |
| C12 | C13 | C19 | 109.8° | 109.4° |
| C13 | C12 | H11 | 108.8° | 109.5° |
| C13 | C12 | H12 | 108.8° | 109.5° |
| C03 | C04 | C05 | 120.2° | 119.5° |
| C04 | C03 | N02 | 119.9° | 120.4° |
| C04 | C03 | H8 | 120.0° | 119.8° |
| C04 | C05 | C06 | 119.7° | 119.0° |
| C04 | C05 | H9 | 120.1° | 120.5° |
| C03 | N02 | C01 | 120.2° | 119.5° |
| C03 | N02 | C07 | 120.2° | 121.0° |
| N02 | C03 | H8 | 120.1° | 119.8° |
| C13 | C15 | C16 | 111.2° | 109.5° |
| C15 | C13 | C19 | 111.3° | 109.5° |
| C13 | C15 | H1 | 109.0° | 109.5° |
| C13 | C15 | H2 | 109.1° | 109.5° |
| C15 | C16 | C17 | 112.1° | 109.5° |
| C16 | C15 | H1 | 109.0° | 109.5° |
| C16 | C15 | H2 | 109.0° | 109.5° |
| C15 | C16 | H13 | 108.8° | 109.5° |
| C15 | C16 | H14 | 108.8° | 109.5° |
| C05 | C06 | C07 | 119.8° | 119.5° |
| C06 | C05 | H9 | 120.2° | 120.5° |
| C05 | C06 | H10 | 120.1° | 120.3° |
| C13 | C19 | C18 | 111.3° | 109.4° |
| C13 | C19 | H17 | 109.0° | 109.5° |
| C13 | C19 | H18 | 109.0° | 109.5° |
| C01 | N02 | C07 | 119.6° | 119.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C07 | C06 | 120.2° | 120.5° |
| N02 | C07 | O08 | 119.0° | 119.7° |
| C06 | C07 | O08 | 120.7° | 119.8° |
| C07 | C06 | H10 | 120.1° | 120.3° |
| C16 | C17 | C18 | 112.8° | 109.5° |
| C16 | C17 | H3 | 108.6° | 109.5° |
| C16 | C17 | H4 | 108.6° | 109.5° |
| C17 | C16 | H13 | 108.8° | 109.5° |
| C17 | C16 | H14 | 108.8° | 109.4° |
| C19 | C18 | C17 | 112.3° | 109.5° |
| C19 | C18 | H15 | 108.8° | 109.5° |
| C19 | C18 | H16 | 108.8° | 109.4° |
| C18 | C19 | H17 | 109.0° | 109.5° |
| C18 | C19 | H18 | 109.0° | 109.5° |
| C18 | C17 | H3 | 108.6° | 109.5° |
| C18 | C17 | H4 | 108.6° | 109.5° |
| C17 | C18 | H15 | 108.7° | 109.5° |
| C17 | C18 | H16 | 108.7° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.4° | 109.5° |
| H20 | N14 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | N11 | C04 | 179.9° | 179.9° |
| O10 | C09 | N11 | C12 | 0.3° | 0.0° |
| O10 | C09 | C04 | C03 | 148.3° | 0.1° |
| O10 | C09 | C04 | C05 | 31.6° | 180.0° |
| O10 | C09 | N11 | H19 | 179.7° | 180.0° |
| C09 | N11 | C12 | H19 | 180.0° | 180.0° |
| C09 | N11 | C12 | C13 | 66.2° | 180.0° |
| N11 | C09 | C04 | C03 | 31.8° | 180.0° |
| N11 | C09 | C04 | C05 | 148.3° | 0.1° |
| C09 | N11 | C12 | H11 | 54.2° | 60.0° |
| C09 | N11 | C12 | H12 | 173.4° | 60.0° |
| C04 | C09 | N11 | C12 | 179.8° | 180.0° |
| C09 | C04 | C03 | C05 | 179.9° | 179.9° |
| C09 | C04 | C03 | N02 | 179.7° | 180.0° |
| C09 | C04 | C05 | C06 | 179.8° | 180.0° |
| C09 | C04 | C03 | H8 | 0.3° | 0.3° |
| C09 | C04 | C05 | H9 | 0.2° | 0.1° |
| C04 | C09 | N11 | H19 | 0.2° | 0.0° |
| N14 | C13 | C12 | N11 | 79.8° | 55.0° |
| N14 | C13 | C12 | C15 | 118.2° | 120.0° |
| N14 | C13 | C12 | C19 | 119.6° | 120.0° |
| N14 | C13 | C15 | C19 | 119.8° | 120.0° |
| N14 | C13 | C15 | C16 | 63.0° | 60.0° |
| N14 | C13 | C19 | C18 | 63.2° | 60.0° |
| N14 | C13 | C15 | H1 | 57.2° | 60.0° |
| N14 | C13 | C15 | H2 | 176.8° | 180.0° |
| N14 | C13 | C12 | H11 | 40.5° | 65.0° |
| N14 | C13 | C12 | H12 | 159.8° | 175.0° |
| N14 | C13 | C19 | H17 | 176.5° | 180.0° |
| N14 | C13 | C19 | H18 | 57.1° | 60.0° |
| C13 | N14 | H20 | H21 | 120.0° | 123.9° |
| N11 | C12 | C13 | H11 | 120.4° | 120.0° |
| N11 | C12 | C13 | H12 | 120.4° | 120.0° |
| N11 | C12 | C13 | C15 | 162.0° | 65.0° |
| N11 | C12 | C13 | C19 | 39.8° | 175.0° |
| N11 | C12 | H11 | H12 | 118.8° | 120.0° |
| C12 | C13 | C15 | C19 | 121.3° | 120.0° |
| C12 | C13 | C15 | C16 | 178.1° | 180.0° |
| C12 | C13 | C19 | C18 | 176.9° | 180.0° |
| C12 | C13 | C15 | H1 | 61.7° | 60.0° |
| C12 | C13 | C15 | H2 | 57.8° | 60.0° |
| C13 | C12 | H11 | H12 | 118.8° | 120.0° |
| C12 | C13 | C19 | H17 | 56.6° | 60.0° |
| C12 | C13 | C19 | H18 | 62.8° | 60.0° |
| C13 | C12 | N11 | H19 | 113.8° | 0.0° |
| C12 | C13 | N14 | H20 | 180.0° | 60.0° |
| C12 | C13 | N14 | H21 | 60.0° | 176.1° |
| C04 | C03 | N02 | H8 | 180.0° | 179.7° |
| C03 | C04 | C05 | C06 | 0.1° | 0.1° |
| C04 | C03 | N02 | C01 | 179.9° | 179.7° |
| C04 | C03 | N02 | C07 | 0.2° | 0.1° |
| C03 | C04 | C05 | H9 | 179.8° | 180.0° |
| C05 | C04 | C03 | N02 | 0.2° | 0.1° |
| C04 | C05 | C06 | H9 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | C04 | C03 | H8 | 179.8° | 179.8° |
| C04 | C05 | C06 | H10 | 179.9° | 180.0° |
| C03 | N02 | C01 | C07 | 179.8° | 179.8° |
| C03 | N02 | C07 | C06 | 0.1° | 0.1° |
| C03 | N02 | C07 | O08 | 179.9° | 180.0° |
| C03 | N02 | C01 | H5 | 180.0° | 90.0° |
| C03 | N02 | C01 | H6 | 60.0° | 150.0° |
| C03 | N02 | C01 | H7 | 60.0° | 30.0° |
| C13 | C15 | C16 | H1 | 120.2° | 120.1° |
| C13 | C15 | C16 | H2 | 120.3° | 120.0° |
| C13 | C15 | C16 | C17 | 53.9° | 60.0° |
| C15 | C13 | C19 | C18 | 56.1° | 60.0° |
| C13 | C15 | H1 | H2 | 119.2° | 120.0° |
| C15 | C13 | C12 | H11 | 77.7° | 175.0° |
| C15 | C13 | C12 | H12 | 41.6° | 55.0° |
| C13 | C15 | C16 | H13 | 66.5° | 60.0° |
| C13 | C15 | C16 | H14 | 174.3° | 180.0° |
| C15 | C13 | C19 | H17 | 64.2° | 60.0° |
| C15 | C13 | C19 | H18 | 176.4° | 180.0° |
| C15 | C13 | N14 | H20 | 61.3° | 60.0° |
| C15 | C13 | N14 | H21 | 178.7° | 63.9° |
| C16 | C15 | C13 | C19 | 56.8° | 60.0° |
| C15 | C16 | C17 | H13 | 120.4° | 120.0° |
| C15 | C16 | C17 | H14 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 51.2° | 60.0° |
| C16 | C15 | H1 | H2 | 119.2° | 120.0° |
| C15 | C16 | C17 | H3 | 171.7° | 180.0° |
| C15 | C16 | C17 | H4 | 69.3° | 60.0° |
| C15 | C16 | H13 | H14 | 118.8° | 120.0° |
| C05 | C06 | C07 | N02 | 0.0° | 0.1° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | O08 | 180.0° | 180.0° |
| C13 | C19 | C18 | H17 | 120.3° | 120.0° |
| C13 | C19 | C18 | H18 | 120.3° | 120.0° |
| C13 | C19 | C18 | C17 | 53.0° | 60.0° |
| C19 | C13 | C15 | H1 | 177.0° | 179.9° |
| C19 | C13 | C15 | H2 | 63.5° | 60.0° |
| C19 | C13 | C12 | H11 | 160.1° | 55.0° |
| C19 | C13 | C12 | H12 | 80.6° | 65.0° |
| C13 | C19 | C18 | H15 | 173.4° | 60.0° |
| C13 | C19 | C18 | H16 | 67.4° | 180.0° |
| C13 | C19 | H17 | H18 | 119.1° | 120.0° |
| C19 | C13 | N14 | H20 | 59.9° | 180.0° |
| C19 | C13 | N14 | H21 | 60.1° | 56.1° |
| C01 | N02 | C07 | C06 | 179.8° | 179.7° |
| C01 | N02 | C07 | O08 | 0.1° | 0.3° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | N02 | C03 | H8 | 0.1° | 0.0° |
| N02 | C07 | C06 | O08 | 179.9° | 180.0° |
| C07 | N02 | C01 | H5 | 0.3° | 90.3° |
| C07 | N02 | C01 | H6 | 119.8° | 29.7° |
| C07 | N02 | C01 | H7 | 120.2° | 149.8° |
| C07 | N02 | C03 | H8 | 179.9° | 179.8° |
| N02 | C07 | C06 | H10 | 180.0° | 180.0° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| O08 | C07 | C06 | H10 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 50.6° | 60.0° |
| C16 | C17 | C18 | H3 | 120.5° | 120.0° |
| C16 | C17 | C18 | H4 | 120.5° | 120.0° |
| C17 | C16 | C15 | H1 | 174.1° | 180.0° |
| C17 | C16 | C15 | H2 | 66.4° | 60.0° |
| C16 | C17 | H3 | H4 | 118.5° | 120.0° |
| C17 | C16 | H13 | H14 | 118.8° | 119.9° |
| C16 | C17 | C18 | H15 | 171.0° | 60.0° |
| C16 | C17 | C18 | H16 | 69.9° | 180.0° |
| C19 | C18 | C17 | H15 | 120.4° | 120.0° |
| C19 | C18 | C17 | H16 | 120.4° | 120.0° |
| C19 | C18 | C17 | H3 | 171.0° | 180.0° |
| C19 | C18 | C17 | H4 | 69.9° | 60.0° |
| C19 | C18 | H15 | H16 | 118.7° | 119.9° |
| C18 | C19 | H17 | H18 | 119.2° | 120.0° |
| C18 | C17 | H3 | H4 | 118.5° | 120.0° |
| C18 | C17 | C16 | H13 | 69.2° | 60.0° |
| C18 | C17 | C16 | H14 | 171.5° | 180.0° |
| C17 | C18 | H15 | H16 | 118.7° | 120.0° |
| C17 | C18 | C19 | H17 | 67.3° | 60.0° |
| C17 | C18 | C19 | H18 | 173.3° | 180.0° |
| H1 | C15 | C16 | H13 | 53.7° | 60.0° |
| H1 | C15 | C16 | H14 | 65.5° | 60.0° |
| H2 | C15 | C16 | H13 | 173.2° | 180.0° |
| H2 | C15 | C16 | H14 | 54.0° | 60.0° |
| H3 | C17 | C16 | H13 | 51.2° | 60.0° |
| H3 | C17 | C16 | H14 | 68.0° | 59.9° |
| H3 | C17 | C18 | H15 | 68.5° | 60.0° |
| H3 | C17 | C18 | H16 | 50.6° | 60.0° |
| H4 | C17 | C16 | H13 | 170.3° | NaN° |
| H4 | C17 | C16 | H14 | 51.0° | 60.0° |
| H4 | C17 | C18 | H15 | 50.5° | NaN° |
| H4 | C17 | C18 | H16 | 169.6° | 60.0° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H9 | C05 | C06 | H10 | 0.1° | 0.0° |
| H11 | C12 | N11 | H19 | 125.8° | 120.0° |
| H12 | C12 | N11 | H19 | 6.6° | 120.0° |
| H15 | C18 | C19 | H17 | 53.2° | 180.0° |
| H15 | C18 | C19 | H18 | 66.3° | 60.0° |
| H16 | C18 | C19 | H17 | 172.3° | 60.0° |
| H16 | C18 | C19 | H18 | 52.9° | 59.9° |
