T1O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N15 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.51Å | 1.56Å | |
| C05 | C04 | sing | 1.53Å | 1.69Å | |
| C05 | N08 | sing | 1.47Å | 1.27Å | |
| C05 | C06 | sing | 1.54Å | 1.69Å | |
| C04 | N03 | sing | 1.47Å | 1.34Å | |
| C04 | C09 | sing | 1.54Å | 1.46Å | |
| N15 | C14 | sing | 1.35Å | 1.49Å | |
| N08 | C02 | sing | 1.34Å | 1.60Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C06 | S07 | sing | 1.84Å | 1.47Å | |
| C10 | C09 | sing | 1.53Å | 1.60Å | |
| N03 | C02 | sing | 1.34Å | 1.50Å | |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C14 | O20 | doub | 1.21Å | 1.20Å | |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| S07 | C09 | sing | 1.84Å | 1.76Å | |
| C17 | O19 | doub | 1.21Å | 1.18Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| N08 | H6 | sing | 0.97Å | 1.00Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C16 | C17 | 114.3° | 109.5° |
| C16 | N15 | C14 | 123.0° | 120.0° |
| C16 | N15 | H16 | 118.5° | 120.0° |
| N15 | C16 | H17 | 108.2° | 109.5° |
| N15 | C16 | H18 | 108.3° | 109.4° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C16 | C17 | O19 | 121.0° | 120.0° |
| C17 | C16 | H17 | 108.2° | 109.5° |
| C17 | C16 | H18 | 108.2° | 109.5° |
| C04 | C05 | N08 | 108.1° | 104.0° |
| C04 | C05 | C06 | 106.8° | 112.4° |
| C05 | C04 | N03 | 108.6° | 104.0° |
| C05 | C04 | C09 | 105.7° | 112.4° |
| C05 | C04 | H2 | 108.9° | 110.5° |
| C04 | C05 | H3 | 107.7° | 110.3° |
| N08 | C05 | C06 | 112.4° | 109.4° |
| C05 | N08 | C02 | 107.8° | 109.0° |
| N08 | C05 | H3 | 113.8° | 110.1° |
| C05 | N08 | H6 | 126.1° | 125.5° |
| C05 | C06 | S07 | 105.8° | 102.7° |
| C06 | C05 | H3 | 107.7° | 110.5° |
| C05 | C06 | H4 | 110.4° | 110.8° |
| C05 | C06 | H5 | 110.4° | 110.7° |
| N03 | C04 | C09 | 107.4° | 109.2° |
| C04 | N03 | C02 | 107.4° | 109.1° |
| C04 | N03 | H1 | 126.3° | 125.5° |
| N03 | C04 | H2 | 114.0° | 110.2° |
| C04 | C09 | C10 | 110.1° | 110.8° |
| C04 | C09 | S07 | 107.3° | 102.7° |
| C09 | C04 | H2 | 111.8° | 110.3° |
| C04 | C09 | H7 | 110.5° | 110.8° |
| N15 | C14 | O20 | 120.8° | 120.0° |
| N15 | C14 | C13 | 120.0° | 120.0° |
| C14 | N15 | H16 | 118.5° | 120.0° |
| N08 | C02 | N03 | 108.0° | 113.9° |
| N08 | C02 | O01 | 127.0° | 123.1° |
| C02 | N08 | H6 | 126.0° | 125.5° |
| C10 | C11 | C12 | 112.5° | 109.5° |
| C11 | C10 | C09 | 113.5° | 109.5° |
| C11 | C10 | H8 | 108.5° | 109.5° |
| C11 | C10 | H9 | 108.5° | 109.5° |
| C10 | C11 | H10 | 108.7° | 109.5° |
| C10 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | C13 | 113.2° | 109.5° |
| C12 | C11 | H10 | 108.7° | 109.4° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | H12 | 108.5° | 109.4° |
| C11 | C12 | H13 | 108.5° | 109.5° |
| C06 | S07 | C09 | 106.1° | 94.8° |
| S07 | C06 | H4 | 110.4° | 110.8° |
| S07 | C06 | H5 | 110.4° | 110.7° |
| C10 | C09 | S07 | 113.5° | 110.7° |
| C10 | C09 | H7 | 108.6° | 110.8° |
| C09 | C10 | H8 | 108.5° | 109.4° |
| C09 | C10 | H9 | 108.5° | 109.5° |
| N03 | C02 | O01 | 125.0° | 123.1° |
| C02 | N03 | H1 | 126.3° | 125.4° |
| C18 | C17 | O19 | 118.0° | 119.9° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.4° |
| O20 | C14 | C13 | 119.2° | 119.9° |
| C14 | C13 | C12 | 112.4° | 109.5° |
| C14 | C13 | H14 | 108.7° | 109.4° |
| C14 | C13 | H15 | 108.7° | 109.5° |
| S07 | C09 | H7 | 106.9° | 110.8° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C13 | C12 | H13 | 108.5° | 109.5° |
| C12 | C13 | H14 | 108.7° | 109.5° |
| C12 | C13 | H15 | 108.7° | 109.5° |
| H4 | C06 | H5 | 109.5° | 110.8° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | C17 | H17 | 120.7° | 120.0° |
| N15 | C16 | C17 | H18 | 120.7° | 119.9° |
| C16 | N15 | C14 | H16 | 180.0° | 180.0° |
| N15 | C16 | C17 | C18 | 148.9° | 180.0° |
| C16 | N15 | C14 | O20 | 0.3° | 0.0° |
| C16 | N15 | C14 | C13 | 179.8° | 180.0° |
| N15 | C16 | C17 | O19 | 30.8° | 0.0° |
| N15 | C16 | H17 | H18 | 117.8° | 120.0° |
| C17 | C16 | N15 | C14 | 55.6° | 180.0° |
| C16 | C17 | C18 | O19 | 179.7° | 180.0° |
| C17 | C16 | N15 | H16 | 124.4° | 0.0° |
| C17 | C16 | H17 | H18 | 117.8° | 120.0° |
| C16 | C17 | C18 | H19 | 179.7° | 90.0° |
| C16 | C17 | C18 | H20 | 59.7° | 150.0° |
| C16 | C17 | C18 | H21 | 60.3° | 30.0° |
| C04 | C05 | N08 | C06 | 117.6° | 120.2° |
| C04 | C05 | N08 | H3 | 119.6° | 118.2° |
| C04 | C05 | C06 | H3 | 115.5° | 123.7° |
| C05 | C04 | N03 | C09 | 113.9° | 120.2° |
| C05 | C04 | N03 | H2 | 121.6° | 118.5° |
| C05 | C04 | C09 | H2 | 118.4° | 123.8° |
| C04 | C05 | N08 | C02 | 1.1° | 0.3° |
| C04 | C05 | C06 | S07 | 12.0° | 24.6° |
| C05 | C04 | C09 | C10 | 145.8° | 142.9° |
| C05 | C04 | N03 | C02 | 1.6° | 0.0° |
| C05 | C04 | C09 | S07 | 21.9° | 24.6° |
| C05 | C04 | N03 | H1 | 178.4° | 180.0° |
| C04 | C05 | C06 | H4 | 131.4° | 143.0° |
| C04 | C05 | C06 | H5 | 107.4° | 93.6° |
| C04 | C05 | N08 | H6 | 178.9° | 180.0° |
| C05 | C04 | C09 | H7 | 94.3° | 93.7° |
| N08 | C05 | C06 | H3 | 126.2° | 121.3° |
| N08 | C05 | C04 | N03 | 1.8° | 0.1° |
| N08 | C05 | C04 | C09 | 113.2° | 118.2° |
| C05 | N08 | C02 | H6 | 180.0° | 179.7° |
| N08 | C05 | C06 | S07 | 130.3° | 139.6° |
| C05 | N08 | C02 | N03 | 0.2° | 0.3° |
| C05 | N08 | C02 | O01 | 179.5° | 179.9° |
| N08 | C05 | C04 | H2 | 126.5° | 118.1° |
| N08 | C05 | C06 | H4 | 110.2° | 102.0° |
| N08 | C05 | C06 | H5 | 10.9° | 21.3° |
| C06 | C05 | C04 | N03 | 123.0° | 118.1° |
| C06 | C05 | C04 | C09 | 8.0° | 0.0° |
| C06 | C05 | N08 | C02 | 118.7° | 119.9° |
| C05 | C06 | S07 | H4 | 119.4° | 118.3° |
| C05 | C06 | S07 | H5 | 119.4° | 118.2° |
| C05 | C06 | S07 | C09 | 24.1° | 34.7° |
| C06 | C05 | C04 | H2 | 112.3° | 123.7° |
| C05 | C06 | H4 | H5 | 121.7° | 123.3° |
| C06 | C05 | N08 | H6 | 61.3° | 59.7° |
| N03 | C04 | C09 | H2 | 125.8° | 121.3° |
| C04 | N03 | C02 | N08 | 1.0° | 0.2° |
| N03 | C04 | C09 | C10 | 98.4° | 102.2° |
| C04 | N03 | C02 | H1 | 180.0° | 179.9° |
| N03 | C04 | C09 | S07 | 137.7° | 139.5° |
| C04 | N03 | C02 | O01 | 179.3° | 180.0° |
| N03 | C04 | C05 | H3 | 121.5° | 118.2° |
| N03 | C04 | C09 | H7 | 21.5° | 21.2° |
| C04 | C09 | C10 | C11 | 132.8° | 175.0° |
| C04 | C09 | S07 | C06 | 31.1° | 34.7° |
| C04 | C09 | C10 | S07 | 120.2° | 113.3° |
| C04 | C09 | C10 | H7 | 121.1° | 123.4° |
| C09 | C04 | N03 | C02 | 112.3° | 120.2° |
| C04 | C09 | S07 | H7 | 118.5° | 118.3° |
| C09 | C04 | N03 | H1 | 67.7° | 59.8° |
| C09 | C04 | C05 | H3 | 123.5° | 123.8° |
| C04 | C09 | C10 | H8 | 12.2° | 55.0° |
| C04 | C09 | C10 | H9 | 106.6° | 65.0° |
| N15 | C14 | O20 | C13 | 179.9° | 179.9° |
| N15 | C14 | C13 | C12 | 39.7° | 180.0° |
| N15 | C14 | C13 | H14 | 80.8° | 60.0° |
| N15 | C14 | C13 | H15 | 160.1° | 59.9° |
| C14 | N15 | C16 | H17 | 65.1° | 60.0° |
| C14 | N15 | C16 | H18 | 176.4° | 60.0° |
| N08 | C02 | N03 | O01 | 179.7° | 179.7° |
| N08 | C02 | N03 | H1 | 179.0° | 179.8° |
| C02 | N08 | C05 | H3 | 118.5° | 118.5° |
| C10 | C11 | C12 | H10 | 120.5° | 119.9° |
| C10 | C11 | C12 | H11 | 120.5° | 120.0° |
| C11 | C10 | C09 | H8 | 120.6° | 119.9° |
| C11 | C10 | C09 | H9 | 120.6° | 120.0° |
| C11 | C10 | C09 | S07 | 12.6° | 71.7° |
| C10 | C11 | C12 | C13 | 121.9° | 180.0° |
| C11 | C10 | C09 | H7 | 106.2° | 51.6° |
| C11 | C10 | H8 | H9 | 118.2° | 120.0° |
| C10 | C11 | H10 | H11 | 118.6° | 120.0° |
| C10 | C11 | C12 | H12 | 117.6° | 60.1° |
| C10 | C11 | C12 | H13 | 1.4° | 59.9° |
| C12 | C11 | C10 | C09 | 111.3° | 180.0° |
| C11 | C12 | C13 | C14 | 84.2° | 180.0° |
| C11 | C12 | C13 | H12 | 120.5° | 120.0° |
| C11 | C12 | C13 | H13 | 120.5° | 120.1° |
| C12 | C11 | C10 | H8 | 128.1° | 60.1° |
| C12 | C11 | C10 | H9 | 9.3° | 60.0° |
| C12 | C11 | H10 | H11 | 118.6° | 120.0° |
| C11 | C12 | H12 | H13 | 118.3° | 120.0° |
| C11 | C12 | C13 | H14 | 36.2° | 60.1° |
| C11 | C12 | C13 | H15 | 155.3° | 59.9° |
| C06 | S07 | C09 | C10 | 152.9° | 153.0° |
| S07 | C06 | C05 | H3 | 103.5° | 99.1° |
| S07 | C06 | H4 | H5 | 121.7° | 123.3° |
| C06 | S07 | C09 | H7 | 87.4° | 83.7° |
| C10 | C09 | S07 | H7 | 119.7° | 123.4° |
| C10 | C09 | C04 | H2 | 27.4° | 19.1° |
| C09 | C10 | H8 | H9 | 118.2° | 120.0° |
| C09 | C10 | C11 | H10 | 128.3° | 60.1° |
| C09 | C10 | C11 | H11 | 9.1° | 60.0° |
| C02 | N03 | C04 | H2 | 123.2° | 118.5° |
| N03 | C02 | N08 | H6 | 179.8° | 180.0° |
| C18 | C17 | C16 | H17 | 28.2° | 60.0° |
| C18 | C17 | C16 | H18 | 90.3° | 60.0° |
| C17 | C18 | H19 | H20 | 120.0° | 120.0° |
| C17 | C18 | H19 | H21 | 120.0° | 120.0° |
| C17 | C18 | H20 | H21 | 120.0° | 119.9° |
| O20 | C14 | C13 | C12 | 140.3° | 0.1° |
| O20 | C14 | C13 | H14 | 99.3° | 120.0° |
| O20 | C14 | C13 | H15 | 19.8° | 120.0° |
| O20 | C14 | N15 | H16 | 179.7° | 180.0° |
| C14 | C13 | C12 | H14 | 120.4° | 119.9° |
| C14 | C13 | C12 | H15 | 120.5° | 120.1° |
| C14 | C13 | C12 | H12 | 36.3° | 60.1° |
| C14 | C13 | C12 | H13 | 155.2° | 59.9° |
| C14 | C13 | H14 | H15 | 118.6° | 120.0° |
| C13 | C14 | N15 | H16 | 0.2° | 0.0° |
| S07 | C09 | C04 | H2 | 96.5° | 99.2° |
| C09 | S07 | C06 | H4 | 143.5° | 153.0° |
| C09 | S07 | C06 | H5 | 95.3° | 83.6° |
| S07 | C09 | C10 | H8 | 108.0° | 168.3° |
| S07 | C09 | C10 | H9 | 133.2° | 48.3° |
| O19 | C17 | C16 | H17 | 151.5° | 120.0° |
| O19 | C17 | C16 | H18 | 90.0° | 119.9° |
| O19 | C17 | C18 | H19 | 0.0° | 90.0° |
| O19 | C17 | C18 | H20 | 120.0° | 30.1° |
| O19 | C17 | C18 | H21 | 120.0° | 150.0° |
| O01 | C02 | N03 | H1 | 0.8° | 0.1° |
| O01 | C02 | N08 | H6 | 0.5° | 0.3° |
| C13 | C12 | C11 | H10 | 1.4° | 60.0° |
| C13 | C12 | C11 | H11 | 117.6° | 60.0° |
| C13 | C12 | H12 | H13 | 118.3° | 120.0° |
| C12 | C13 | H14 | H15 | 118.6° | 120.0° |
| H1 | N03 | C04 | H2 | 56.8° | 61.5° |
| H2 | C04 | C05 | H3 | 3.2° | 0.1° |
| H2 | C04 | C09 | H7 | 147.3° | 142.5° |
| H3 | C05 | C06 | H4 | 15.9° | 19.3° |
| H3 | C05 | C06 | H5 | 137.1° | 142.7° |
| H3 | C05 | N08 | H6 | 61.5° | 61.8° |
| H7 | C09 | C10 | H8 | 133.2° | 68.4° |
| H7 | C09 | C10 | H9 | 14.4° | 171.6° |
| H8 | C10 | C11 | H10 | 7.7° | 180.0° |
| H8 | C10 | C11 | H11 | 111.5° | 60.0° |
| H9 | C10 | C11 | H10 | 111.1° | 60.0° |
| H9 | C10 | C11 | H11 | 129.7° | NaN° |
| H10 | C11 | C12 | H12 | 122.0° | NaN° |
| H10 | C11 | C12 | H13 | 119.1° | 60.0° |
| H11 | C11 | C12 | H12 | 2.9° | 60.0° |
| H11 | C11 | C12 | H13 | 121.8° | 180.0° |
| H12 | C12 | C13 | H14 | 156.7° | 180.0° |
| H12 | C12 | C13 | H15 | 84.1° | 60.0° |
| H13 | C12 | C13 | H14 | 84.3° | 60.0° |
| H13 | C12 | C13 | H15 | 34.8° | 180.0° |
| H16 | N15 | C16 | H17 | 114.9° | 120.0° |
| H16 | N15 | C16 | H18 | 3.6° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.1° |
