2TI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C06 | N05 | sing | 1.46Å | 1.46Å | |
| N05 | C03 | sing | 1.35Å | 1.46Å | |
| O04 | C03 | doub | 1.21Å | 1.18Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C02 | C08 | sing | 1.53Å | 1.53Å | |
| N01 | C27 | sing | 1.35Å | 1.45Å | |
| C28 | C27 | sing | 1.51Å | 1.53Å | |
| C27 | O29 | doub | 1.21Å | 1.18Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | P10 | sing | 1.82Å | 1.86Å | |
| O15 | P13 | doub | 1.48Å | 1.46Å | |
| O12 | P10 | sing | 1.61Å | 1.65Å | |
| O12 | P13 | sing | 1.61Å | 1.65Å | |
| O11 | P10 | doub | 1.48Å | 1.46Å | |
| P10 | C17 | sing | 1.82Å | 1.86Å | |
| P13 | O14 | sing | 1.61Å | 1.46Å | |
| P13 | O16 | sing | 1.61Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C22 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C19 | O20 | doub | 1.21Å | 1.26Å | |
| C19 | O21 | sing | 1.34Å | 1.26Å | |
| O26 | C24 | doub | 1.21Å | 1.26Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | O25 | sing | 1.34Å | 1.26Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| N01 | H21 | sing | 0.97Å | 1.00Å | |
| N05 | H22 | sing | 0.97Å | 1.00Å | |
| O14 | H23 | sing | 0.97Å | 0.95Å | |
| O16 | H24 | sing | 0.97Å | 0.95Å | |
| O21 | H25 | sing | 0.97Å | 0.95Å | |
| O25 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | N05 | 111.8° | 109.4° |
| C07 | C06 | H2 | 108.9° | 109.4° |
| C07 | C06 | H3 | 108.9° | 109.4° |
| C06 | C07 | H4 | 109.5° | 109.5° |
| C06 | C07 | H5 | 109.4° | 109.5° |
| C06 | C07 | H6 | 109.4° | 109.5° |
| C06 | N05 | C03 | 120.4° | 120.0° |
| N05 | C06 | H2 | 108.9° | 109.5° |
| N05 | C06 | H3 | 108.9° | 109.5° |
| C06 | N05 | H22 | 119.8° | 120.1° |
| N05 | C03 | O04 | 119.8° | 120.0° |
| N05 | C03 | C02 | 121.1° | 120.0° |
| C03 | N05 | H22 | 119.8° | 120.0° |
| O04 | C03 | C02 | 119.0° | 120.0° |
| C03 | C02 | N01 | 108.6° | 109.5° |
| C03 | C02 | C08 | 110.2° | 109.5° |
| C03 | C02 | H1 | 109.3° | 109.5° |
| N01 | C02 | C08 | 109.2° | 109.5° |
| C02 | N01 | C27 | 120.7° | 120.0° |
| N01 | C02 | H1 | 110.3° | 109.4° |
| C02 | N01 | H21 | 119.7° | 120.0° |
| C02 | C08 | C09 | 110.2° | 109.5° |
| C08 | C02 | H1 | 109.3° | 109.5° |
| C02 | C08 | H7 | 109.3° | 109.5° |
| C02 | C08 | H8 | 109.3° | 109.5° |
| N01 | C27 | C28 | 119.5° | 120.0° |
| N01 | C27 | O29 | 120.1° | 120.0° |
| C27 | N01 | H21 | 119.7° | 120.1° |
| C28 | C27 | O29 | 120.4° | 120.0° |
| C27 | C28 | H18 | 109.5° | 109.6° |
| C27 | C28 | H19 | 109.5° | 109.5° |
| C27 | C28 | H20 | 109.4° | 109.5° |
| C08 | C09 | P10 | 108.8° | 109.5° |
| C09 | C08 | H7 | 109.3° | 109.4° |
| C09 | C08 | H8 | 109.3° | 109.5° |
| C08 | C09 | H9 | 109.7° | 109.4° |
| C08 | C09 | H10 | 109.7° | 109.5° |
| C09 | P10 | O12 | 108.8° | 109.5° |
| C09 | P10 | O11 | 109.0° | 109.4° |
| C09 | P10 | C17 | 110.5° | 109.5° |
| P10 | C09 | H9 | 109.7° | 109.5° |
| P10 | C09 | H10 | 109.7° | 109.5° |
| O15 | P13 | O12 | 113.1° | 109.5° |
| O15 | P13 | O14 | 105.5° | 109.5° |
| O15 | P13 | O16 | 104.8° | 109.5° |
| P10 | O12 | P13 | 125.7° | 134.0° |
| O12 | P10 | O11 | 108.8° | 109.5° |
| O12 | P10 | C17 | 109.9° | 109.5° |
| O12 | P13 | O14 | 113.3° | 109.5° |
| O12 | P13 | O16 | 116.8° | 109.5° |
| O11 | P10 | C17 | 109.7° | 109.4° |
| P10 | C17 | C18 | 108.3° | 109.5° |
| P10 | C17 | H11 | 109.8° | 109.5° |
| P10 | C17 | H12 | 109.8° | 109.4° |
| O14 | P13 | O16 | 102.1° | 109.5° |
| P13 | O14 | H23 | 109.5° | 114.0° |
| P13 | O16 | H24 | 109.5° | 114.0° |
| C17 | C18 | C22 | 109.2° | 109.5° |
| C17 | C18 | C19 | 110.4° | 109.5° |
| C18 | C17 | H11 | 109.8° | 109.5° |
| C18 | C17 | H12 | 109.8° | 109.5° |
| C17 | C18 | H13 | 109.3° | 109.5° |
| C22 | C18 | C19 | 109.4° | 109.5° |
| C18 | C22 | C23 | 108.9° | 109.5° |
| C22 | C18 | H13 | 109.3° | 109.4° |
| C18 | C22 | H14 | 109.6° | 109.5° |
| C18 | C22 | H15 | 109.6° | 109.5° |
| C18 | C19 | O20 | 120.3° | 120.0° |
| C18 | C19 | O21 | 119.9° | 120.0° |
| C19 | C18 | H13 | 109.3° | 109.5° |
| C22 | C23 | C24 | 108.7° | 109.5° |
| C23 | C22 | H14 | 109.6° | 109.5° |
| C23 | C22 | H15 | 109.6° | 109.5° |
| C22 | C23 | H16 | 109.7° | 109.5° |
| C22 | C23 | H17 | 109.7° | 109.4° |
| O20 | C19 | O21 | 119.8° | 120.0° |
| C19 | O21 | H25 | 109.5° | 117.0° |
| O26 | C24 | C23 | 120.1° | 120.0° |
| O26 | C24 | O25 | 120.4° | 120.0° |
| C23 | C24 | O25 | 119.5° | 120.0° |
| C24 | C23 | H16 | 109.7° | 109.5° |
| C24 | C23 | H17 | 109.7° | 109.5° |
| C24 | O25 | H26 | 109.5° | 117.0° |
| H2 | C06 | H3 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H6 | 109.5° | 109.4° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H9 | C09 | H10 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | C28 | H19 | 109.4° | 109.5° |
| H18 | C28 | H20 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | N05 | H2 | 120.3° | 120.0° |
| C07 | C06 | N05 | H3 | 120.3° | 120.0° |
| C07 | C06 | N05 | C03 | 84.2° | 180.0° |
| C07 | C06 | H2 | H3 | 118.9° | 120.0° |
| C06 | C07 | H4 | H5 | 120.0° | 120.0° |
| C06 | C07 | H4 | H6 | 120.0° | 120.0° |
| C06 | C07 | H5 | H6 | 119.9° | 120.0° |
| C07 | C06 | N05 | H22 | 95.8° | 0.0° |
| C06 | N05 | C03 | H22 | 180.0° | 180.0° |
| C06 | N05 | C03 | O04 | 0.2° | 0.0° |
| C06 | N05 | C03 | C02 | 179.1° | 180.0° |
| N05 | C06 | H2 | H3 | 119.0° | 120.1° |
| N05 | C06 | C07 | H4 | 180.0° | 60.0° |
| N05 | C06 | C07 | H5 | 60.0° | 60.0° |
| N05 | C06 | C07 | H6 | 60.0° | 180.0° |
| N05 | C03 | O04 | C02 | 179.4° | 180.0° |
| N05 | C03 | C02 | N01 | 127.6° | 160.0° |
| N05 | C03 | C02 | C08 | 112.9° | 80.0° |
| N05 | C03 | C02 | H1 | 7.2° | 40.0° |
| C03 | N05 | C06 | H2 | 36.1° | 60.0° |
| C03 | N05 | C06 | H3 | 155.5° | 60.0° |
| O04 | C03 | C02 | N01 | 51.8° | 20.0° |
| O04 | C03 | C02 | C08 | 67.8° | 100.0° |
| O04 | C03 | C02 | H1 | 172.2° | 139.9° |
| O04 | C03 | N05 | H22 | 179.8° | 180.0° |
| C03 | C02 | N01 | C08 | 120.2° | 120.0° |
| C03 | C02 | N01 | H1 | 119.7° | 120.0° |
| C03 | C02 | C08 | H1 | 120.1° | 120.1° |
| C03 | C02 | N01 | C27 | 123.6° | 60.0° |
| C03 | C02 | C08 | C09 | 170.3° | 175.0° |
| C03 | C02 | C08 | H7 | 69.6° | 55.0° |
| C03 | C02 | C08 | H8 | 50.2° | 65.0° |
| C03 | C02 | N01 | H21 | 56.4° | 120.0° |
| C02 | C03 | N05 | H22 | 0.9° | 0.0° |
| N01 | C02 | C08 | H1 | 120.8° | 120.0° |
| C02 | N01 | C27 | H21 | 180.0° | 180.0° |
| C02 | N01 | C27 | C28 | 179.8° | 180.0° |
| C02 | N01 | C27 | O29 | 0.4° | 0.0° |
| N01 | C02 | C08 | C09 | 51.2° | 65.0° |
| N01 | C02 | C08 | H7 | 171.3° | 175.0° |
| N01 | C02 | C08 | H8 | 68.9° | 55.0° |
| C08 | C02 | N01 | C27 | 116.2° | 60.0° |
| C02 | C08 | C09 | H7 | 120.1° | 120.0° |
| C02 | C08 | C09 | H8 | 120.1° | 120.0° |
| C02 | C08 | C09 | P10 | 172.4° | 180.0° |
| C02 | C08 | H7 | H8 | 119.7° | 120.1° |
| C02 | C08 | C09 | H9 | 52.5° | 60.0° |
| C02 | C08 | C09 | H10 | 67.7° | 59.9° |
| C08 | C02 | N01 | H21 | 63.8° | 120.0° |
| N01 | C27 | C28 | O29 | 179.8° | 180.0° |
| C27 | N01 | C02 | H1 | 3.9° | 180.0° |
| N01 | C27 | C28 | H18 | 179.8° | 180.0° |
| N01 | C27 | C28 | H19 | 59.8° | 60.0° |
| N01 | C27 | C28 | H20 | 60.2° | 59.9° |
| C27 | C28 | H18 | H19 | 120.0° | 120.1° |
| C27 | C28 | H18 | H20 | 120.0° | 120.0° |
| C27 | C28 | H19 | H20 | 120.0° | 119.9° |
| C28 | C27 | N01 | H21 | 0.2° | 0.0° |
| O29 | C27 | C28 | H18 | 0.0° | 0.0° |
| O29 | C27 | C28 | H19 | 120.0° | 120.1° |
| O29 | C27 | C28 | H20 | 120.0° | 120.0° |
| O29 | C27 | N01 | H21 | 179.6° | 180.0° |
| C08 | C09 | P10 | H9 | 119.9° | 120.0° |
| C08 | C09 | P10 | H10 | 119.9° | 120.0° |
| C08 | C09 | P10 | O12 | 32.9° | 65.0° |
| C08 | C09 | P10 | O11 | 85.6° | 55.0° |
| C08 | C09 | P10 | C17 | 153.7° | 175.0° |
| C09 | C08 | C02 | H1 | 69.6° | 55.0° |
| C09 | C08 | H7 | H8 | 119.6° | 120.0° |
| C08 | C09 | H9 | H10 | 120.3° | 120.0° |
| C09 | P10 | O12 | O11 | 118.7° | 120.0° |
| C09 | P10 | O12 | C17 | 121.2° | 120.0° |
| C09 | P10 | O12 | P13 | 78.3° | 55.0° |
| C09 | P10 | O11 | C17 | 121.2° | 120.0° |
| C09 | P10 | C17 | C18 | 176.5° | 62.7° |
| P10 | C09 | C08 | H7 | 67.5° | 60.0° |
| P10 | C09 | C08 | H8 | 52.3° | 60.0° |
| P10 | C09 | H9 | H10 | 120.3° | 120.0° |
| C09 | P10 | C17 | H11 | 56.7° | 177.3° |
| C09 | P10 | C17 | H12 | 63.7° | 57.3° |
| O15 | P13 | O12 | P10 | 88.4° | 42.5° |
| O15 | P13 | O12 | O14 | 120.0° | 120.0° |
| O15 | P13 | O12 | O16 | 121.8° | 120.0° |
| O15 | P13 | O14 | O16 | 109.3° | 120.0° |
| O15 | P13 | O14 | H23 | 0.0° | 60.1° |
| O15 | P13 | O16 | H24 | 0.0° | 180.0° |
| O12 | P10 | O11 | C17 | 120.3° | 120.0° |
| P10 | O12 | P13 | O14 | 151.6° | 162.5° |
| P10 | O12 | P13 | O16 | 33.3° | 77.6° |
| O12 | P10 | C17 | C18 | 63.3° | 177.3° |
| O12 | P10 | C09 | H9 | 152.8° | 175.1° |
| O12 | P10 | C09 | H10 | 87.0° | 55.0° |
| O12 | P10 | C17 | H11 | 176.8° | 57.3° |
| O12 | P10 | C17 | H12 | 56.5° | 62.7° |
| P13 | O12 | P10 | O11 | 163.1° | 175.0° |
| P13 | O12 | P10 | C17 | 42.9° | 65.1° |
| O12 | P13 | O14 | O16 | 126.4° | 120.0° |
| O12 | P13 | O14 | H23 | 124.2° | 179.9° |
| O12 | P13 | O16 | H24 | 126.0° | 60.0° |
| O11 | P10 | C17 | C18 | 56.3° | 57.3° |
| O11 | P10 | C09 | H9 | 34.3° | 65.0° |
| O11 | P10 | C09 | H10 | 154.5° | 175.0° |
| O11 | P10 | C17 | H11 | 63.5° | 62.7° |
| O11 | P10 | C17 | H12 | 176.1° | 177.3° |
| P10 | C17 | C18 | H11 | 119.8° | 120.0° |
| P10 | C17 | C18 | H12 | 119.8° | 120.0° |
| P10 | C17 | C18 | C22 | 99.8° | 165.3° |
| P10 | C17 | C18 | C19 | 139.9° | 74.6° |
| C17 | P10 | C09 | H9 | 86.4° | 55.0° |
| C17 | P10 | C09 | H10 | 33.8° | 65.0° |
| P10 | C17 | H11 | H12 | 120.6° | 119.9° |
| P10 | C17 | C18 | H13 | 19.7° | 45.4° |
| O14 | P13 | O16 | H24 | 109.8° | 60.0° |
| O16 | P13 | O14 | H23 | 109.3° | 59.9° |
| C17 | C18 | C22 | C19 | 120.9° | 120.0° |
| C17 | C18 | C22 | H13 | 119.5° | 120.0° |
| C17 | C18 | C19 | H13 | 120.2° | 120.0° |
| C17 | C18 | C22 | C23 | 169.9° | 175.0° |
| C17 | C18 | C19 | O20 | 37.4° | 36.7° |
| C17 | C18 | C19 | O21 | 142.8° | 143.3° |
| C18 | C17 | H11 | H12 | 120.5° | 120.0° |
| C17 | C18 | C22 | H14 | 50.0° | 55.0° |
| C17 | C18 | C22 | H15 | 70.2° | 65.0° |
| C22 | C18 | C19 | H13 | 119.7° | 120.0° |
| C18 | C22 | C23 | H14 | 119.9° | 120.1° |
| C18 | C22 | C23 | H15 | 119.9° | 120.0° |
| C22 | C18 | C19 | O20 | 82.7° | 83.3° |
| C22 | C18 | C19 | O21 | 97.0° | 96.6° |
| C18 | C22 | C23 | C24 | 171.9° | 180.0° |
| C22 | C18 | C17 | H11 | 19.9° | 74.6° |
| C22 | C18 | C17 | H12 | 140.3° | 45.4° |
| C18 | C22 | H14 | H15 | 120.3° | 120.0° |
| C18 | C22 | C23 | H16 | 68.2° | 59.9° |
| C18 | C22 | C23 | H17 | 52.1° | 60.0° |
| C19 | C18 | C22 | C23 | 69.2° | 65.0° |
| C18 | C19 | O20 | O21 | 179.7° | 180.0° |
| C19 | C18 | C17 | H11 | 100.3° | 45.4° |
| C19 | C18 | C17 | H12 | 20.1° | 165.4° |
| C19 | C18 | C22 | H14 | 170.9° | 175.0° |
| C19 | C18 | C22 | H15 | 50.7° | 55.1° |
| C18 | C19 | O21 | H25 | 179.8° | 180.0° |
| C22 | C23 | C24 | O26 | 74.6° | 0.0° |
| C22 | C23 | C24 | H16 | 119.9° | 120.0° |
| C22 | C23 | C24 | H17 | 119.9° | 119.9° |
| C22 | C23 | C24 | O25 | 105.5° | 180.0° |
| C23 | C22 | C18 | H13 | 50.4° | 55.1° |
| C23 | C22 | H14 | H15 | 120.3° | 119.9° |
| C22 | C23 | H16 | H17 | 120.4° | 120.0° |
| O20 | C19 | C18 | H13 | 157.6° | 156.7° |
| O20 | C19 | O21 | H25 | 0.0° | 0.0° |
| O21 | C19 | C18 | H13 | 22.6° | 23.4° |
| O26 | C24 | C23 | O25 | 179.9° | 179.9° |
| O26 | C24 | C23 | H16 | 165.5° | 120.1° |
| O26 | C24 | C23 | H17 | 45.3° | 119.9° |
| O26 | C24 | O25 | H26 | 0.0° | 0.0° |
| C24 | C23 | C22 | H14 | 52.1° | 59.9° |
| C24 | C23 | C22 | H15 | 68.2° | 60.0° |
| C24 | C23 | H16 | H17 | 120.3° | 120.0° |
| C23 | C24 | O25 | H26 | 179.9° | 180.0° |
| O25 | C24 | C23 | H16 | 14.4° | 60.0° |
| O25 | C24 | C23 | H17 | 134.6° | 60.0° |
| H1 | C02 | C08 | H7 | 50.5° | 65.0° |
| H1 | C02 | C08 | H8 | 170.3° | 175.0° |
| H1 | C02 | N01 | H21 | 176.1° | 0.0° |
| H2 | C06 | C07 | H4 | 59.7° | 59.9° |
| H2 | C06 | C07 | H5 | 60.4° | 180.0° |
| H2 | C06 | C07 | H6 | 179.7° | 60.0° |
| H2 | C06 | N05 | H22 | 143.9° | 120.0° |
| H3 | C06 | C07 | H4 | 59.6° | 179.9° |
| H3 | C06 | C07 | H5 | 179.7° | 60.0° |
| H3 | C06 | C07 | H6 | 60.4° | 60.0° |
| H3 | C06 | N05 | H22 | 24.5° | 120.0° |
| H4 | C07 | H5 | H6 | 120.0° | 119.9° |
| H7 | C08 | C09 | H9 | 172.6° | NaN° |
| H7 | C08 | C09 | H10 | 52.4° | 60.0° |
| H8 | C08 | C09 | H9 | 67.6° | 60.0° |
| H8 | C08 | C09 | H10 | 172.2° | 180.0° |
| H11 | C17 | C18 | H13 | 139.5° | 165.4° |
| H12 | C17 | C18 | H13 | 100.1° | 74.6° |
| H13 | C18 | C22 | H14 | 69.5° | 65.0° |
| H13 | C18 | C22 | H15 | 170.3° | 175.1° |
| H14 | C22 | C23 | H16 | 171.9° | 179.9° |
| H14 | C22 | C23 | H17 | 67.8° | 60.1° |
| H15 | C22 | C23 | H16 | 51.7° | 60.1° |
| H15 | C22 | C23 | H17 | 172.0° | 179.9° |
| H18 | C28 | H19 | H20 | 120.0° | 119.9° |
