I1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C03 | doub | 1.22Å | 1.25Å | |
| O05 | C03 | sing | 1.22Å | 1.26Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| C02 | C10 | sing | 1.55Å | 1.51Å | |
| C02 | C01 | sing | 1.55Å | 1.52Å | |
| C10 | C08 | sing | 1.54Å | 1.53Å | |
| C01 | C06 | sing | 1.54Å | 1.50Å | |
| C08 | C20 | sing | 1.51Å | 1.55Å | |
| C08 | C06 | sing | 1.54Å | 1.51Å | |
| O24 | P23 | doub | 1.48Å | 1.56Å | |
| C20 | O21 | doub | 1.21Å | 1.20Å | |
| C06 | N07 | sing | 1.47Å | 1.54Å | |
| O26 | P23 | sing | 1.61Å | 1.50Å | |
| P23 | O25 | sing | 1.61Å | 1.53Å | |
| P23 | O22 | sing | 1.61Å | 1.68Å | |
| N07 | C09 | sing | 1.47Å | 1.49Å | |
| C09 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | O22 | sing | 1.43Å | 1.39Å | |
| C17 | C15 | sing | 1.51Å | 1.58Å | |
| C16 | C15 | doub | 1.39Å | 1.54Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| O18 | C11 | sing | 1.36Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.54Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.47Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | C19 | sing | 1.51Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N07 | H17 | sing | 1.01Å | 1.00Å | |
| O25 | H21 | sing | 0.97Å | 0.95Å | |
| O26 | H22 | sing | 0.97Å | 0.95Å | |
| N13 | H23 | sing | 0.97Å | 1.00Å | |
| N07 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C03 | O05 | 118.6° | 120.0° |
| O04 | C03 | C02 | 120.6° | 120.0° |
| O05 | C03 | C02 | 120.7° | 120.0° |
| C03 | C02 | C10 | 125.4° | 110.8° |
| C03 | C02 | C01 | 125.9° | 110.8° |
| C03 | C02 | H12 | 96.5° | 110.6° |
| C10 | C02 | C01 | 104.8° | 102.8° |
| C02 | C10 | C08 | 103.7° | 104.2° |
| C10 | C02 | H12 | 96.6° | 110.8° |
| C02 | C10 | H15 | 110.9° | 110.5° |
| C02 | C10 | H16 | 110.9° | 110.5° |
| C02 | C01 | C06 | 107.0° | 104.2° |
| C02 | C01 | H1 | 110.1° | 110.5° |
| C02 | C01 | H2 | 110.1° | 110.6° |
| C01 | C02 | H12 | 96.6° | 110.9° |
| C10 | C08 | C20 | 125.9° | 110.0° |
| C10 | C08 | C06 | 104.0° | 106.6° |
| C10 | C08 | H10 | 99.6° | 110.1° |
| C08 | C10 | H15 | 110.9° | 110.5° |
| C08 | C10 | H16 | 110.9° | 110.5° |
| C01 | C06 | C08 | 107.0° | 106.6° |
| C01 | C06 | N07 | 128.0° | 110.0° |
| C06 | C01 | H1 | 110.1° | 110.5° |
| C06 | C01 | H2 | 110.1° | 110.4° |
| C01 | C06 | H3 | 96.3° | 110.0° |
| C20 | C08 | C06 | 121.7° | 110.0° |
| C08 | C20 | O21 | 118.9° | 120.0° |
| C08 | C20 | H9 | 120.5° | 120.0° |
| C20 | C08 | H10 | 99.5° | 110.0° |
| C08 | C06 | N07 | 121.5° | 110.1° |
| C08 | C06 | H3 | 96.3° | 110.0° |
| C06 | C08 | H10 | 99.7° | 110.1° |
| O24 | P23 | O26 | 107.0° | 109.5° |
| O24 | P23 | O25 | 112.2° | 109.5° |
| O24 | P23 | O22 | 113.2° | 109.5° |
| O21 | C20 | H9 | 120.5° | 120.0° |
| C06 | N07 | C09 | 109.5° | 109.5° |
| N07 | C06 | H3 | 96.2° | 110.1° |
| C06 | N07 | H17 | 109.5° | 109.5° |
| C06 | N07 | H18 | 109.4° | 109.4° |
| O26 | P23 | O25 | 112.6° | 109.5° |
| O26 | P23 | O22 | 110.3° | 109.5° |
| P23 | O26 | H22 | 109.5° | 114.0° |
| O25 | P23 | O22 | 101.7° | 109.5° |
| P23 | O25 | H21 | 109.5° | 114.0° |
| P23 | O22 | C17 | 124.1° | 123.0° |
| N07 | C09 | C16 | 114.6° | 109.5° |
| N07 | C09 | H13 | 108.2° | 109.4° |
| N07 | C09 | H14 | 108.1° | 109.5° |
| C09 | N07 | H17 | 109.5° | 109.5° |
| C09 | N07 | H18 | 109.5° | 109.5° |
| C09 | C16 | C15 | 116.9° | 120.8° |
| C09 | C16 | C11 | 124.0° | 120.8° |
| C16 | C09 | H13 | 108.2° | 109.5° |
| C16 | C09 | H14 | 108.2° | 109.5° |
| O22 | C17 | C15 | 107.2° | 109.4° |
| O22 | C17 | H4 | 110.0° | 109.5° |
| O22 | C17 | H5 | 110.0° | 109.5° |
| C17 | C15 | C16 | 119.1° | 120.4° |
| C17 | C15 | C14 | 121.9° | 120.4° |
| C15 | C17 | H4 | 110.1° | 109.4° |
| C15 | C17 | H5 | 110.1° | 109.5° |
| C15 | C16 | C11 | 119.1° | 118.4° |
| C16 | C15 | C14 | 119.0° | 119.2° |
| C16 | C11 | O18 | 120.9° | 120.5° |
| C16 | C11 | C12 | 119.8° | 119.1° |
| C15 | C14 | N13 | 122.3° | 120.9° |
| C15 | C14 | H11 | 118.8° | 119.5° |
| O18 | C11 | C12 | 119.3° | 120.4° |
| C11 | C12 | N13 | 120.2° | 120.7° |
| C11 | C12 | C19 | 118.5° | 119.7° |
| C14 | N13 | C12 | 119.7° | 121.8° |
| N13 | C14 | H11 | 118.9° | 119.6° |
| C14 | N13 | H23 | 120.2° | 119.1° |
| N13 | C12 | C19 | 121.3° | 119.7° |
| C12 | N13 | H23 | 120.2° | 119.1° |
| C12 | C19 | H6 | 109.5° | 109.5° |
| C12 | C19 | H7 | 109.5° | 109.5° |
| C12 | C19 | H8 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 110.4° |
| H4 | C17 | H5 | 109.4° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H6 | C19 | H8 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.4° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 110.5° |
| H17 | N07 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C03 | O05 | C02 | 179.6° | 180.0° |
| O04 | C03 | C02 | C10 | 104.3° | 61.4° |
| O04 | C03 | C02 | C01 | 101.6° | 174.8° |
| O04 | C03 | C02 | H12 | 1.4° | 61.8° |
| O05 | C03 | C02 | C10 | 75.2° | 118.5° |
| O05 | C03 | C02 | C01 | 78.8° | 5.2° |
| O05 | C03 | C02 | H12 | 178.1° | 118.2° |
| C03 | C02 | C10 | C01 | 158.5° | 118.3° |
| C03 | C02 | C10 | H12 | 102.8° | 123.2° |
| C03 | C02 | C01 | H12 | 103.0° | 123.2° |
| C03 | C02 | C10 | C08 | 167.0° | 156.3° |
| C03 | C02 | C01 | C06 | 178.3° | 156.3° |
| C03 | C02 | C01 | H1 | 58.7° | 85.1° |
| C03 | C02 | C01 | H2 | 62.1° | 37.6° |
| C03 | C02 | C10 | H15 | 47.9° | 37.6° |
| C03 | C02 | C10 | H16 | 74.0° | 85.0° |
| C10 | C02 | C01 | H12 | 98.7° | 118.4° |
| C02 | C10 | C08 | H15 | 119.1° | 118.7° |
| C02 | C10 | C08 | H16 | 119.1° | 118.7° |
| C10 | C02 | C01 | C06 | 19.9° | 37.9° |
| C02 | C10 | C08 | C20 | 175.8° | 142.9° |
| C02 | C10 | C08 | C06 | 36.1° | 23.6° |
| C10 | C02 | C01 | H1 | 99.7° | 156.6° |
| C10 | C02 | C01 | H2 | 139.5° | 80.8° |
| C02 | C10 | C08 | H10 | 66.6° | 95.7° |
| C02 | C10 | H15 | H16 | 122.7° | 122.6° |
| C01 | C02 | C10 | C08 | 34.5° | 37.9° |
| C02 | C01 | C06 | H1 | 119.6° | 118.7° |
| C02 | C01 | C06 | H2 | 119.6° | 118.8° |
| C02 | C01 | C06 | C08 | 2.7° | 23.6° |
| C02 | C01 | C06 | N07 | 155.9° | 142.9° |
| C02 | C01 | H1 | H2 | 121.2° | 122.7° |
| C02 | C01 | C06 | H3 | 101.2° | 95.7° |
| C01 | C02 | C10 | H15 | 153.6° | 80.8° |
| C01 | C02 | C10 | H16 | 84.5° | 156.6° |
| C10 | C08 | C06 | C01 | 23.9° | 0.1° |
| C10 | C08 | C20 | C06 | 143.0° | 117.1° |
| C10 | C08 | C20 | H10 | 109.3° | 121.4° |
| C10 | C08 | C06 | H10 | 102.6° | 119.4° |
| C10 | C08 | C20 | O21 | 154.0° | 122.8° |
| C10 | C08 | C06 | N07 | 136.3° | 119.3° |
| C10 | C08 | C06 | H3 | 122.5° | 119.3° |
| C10 | C08 | C20 | H9 | 26.0° | 57.1° |
| C08 | C10 | C02 | H12 | 64.2° | 80.6° |
| C08 | C10 | H15 | H16 | 122.7° | 122.6° |
| C01 | C06 | C08 | C20 | 173.8° | 119.3° |
| C01 | C06 | C08 | N07 | 160.3° | 119.3° |
| C01 | C06 | C08 | H3 | 98.6° | 119.2° |
| C01 | C06 | N07 | H3 | 103.0° | 121.4° |
| C01 | C06 | N07 | C09 | 6.8° | 66.4° |
| C06 | C01 | H1 | H2 | 121.1° | 122.5° |
| C01 | C06 | C08 | H10 | 78.6° | 119.3° |
| C06 | C01 | C02 | H12 | 78.8° | 80.5° |
| C01 | C06 | N07 | H17 | 113.2° | 173.6° |
| C01 | C06 | N07 | H18 | 126.8° | 53.6° |
| C20 | C08 | C06 | H10 | 107.6° | 121.4° |
| C08 | C20 | O21 | H9 | 180.0° | 180.0° |
| C20 | C08 | C06 | N07 | 13.5° | 0.0° |
| C20 | C08 | C06 | H3 | 87.7° | 121.5° |
| C20 | C08 | C10 | H15 | 56.7° | 24.2° |
| C20 | C08 | C10 | H16 | 65.1° | 98.4° |
| C06 | C08 | C20 | O21 | 11.0° | 120.0° |
| C08 | C06 | N07 | H3 | 101.3° | 121.4° |
| C08 | C06 | N07 | C09 | 149.0° | 176.4° |
| C08 | C06 | C01 | H1 | 122.3° | 142.2° |
| C08 | C06 | C01 | H2 | 117.0° | 95.2° |
| C06 | C08 | C20 | H9 | 169.0° | 60.0° |
| C06 | C08 | C10 | H15 | 155.2° | 95.0° |
| C06 | C08 | C10 | H16 | 83.0° | 142.3° |
| C08 | C06 | N07 | H17 | 91.0° | 56.4° |
| C08 | C06 | N07 | H18 | 29.0° | 63.6° |
| O24 | P23 | O26 | O25 | 123.7° | 120.0° |
| O24 | P23 | O26 | O22 | 123.5° | 120.0° |
| O24 | P23 | O25 | O22 | 121.2° | 120.0° |
| O24 | P23 | O22 | C17 | 47.8° | 55.0° |
| O24 | P23 | O25 | H21 | 0.0° | 60.1° |
| O24 | P23 | O26 | H22 | 0.0° | 180.0° |
| O21 | C20 | C08 | H10 | 96.7° | 1.4° |
| C06 | N07 | C09 | H17 | 120.0° | 120.0° |
| C06 | N07 | C09 | H18 | 120.0° | 120.0° |
| C06 | N07 | C09 | C16 | 161.9° | 180.0° |
| N07 | C06 | C01 | H1 | 36.3° | 98.4° |
| N07 | C06 | C01 | H2 | 84.5° | 24.1° |
| N07 | C06 | C08 | H10 | 121.1° | 121.4° |
| C06 | N07 | C09 | H13 | 41.1° | 60.0° |
| C06 | N07 | C09 | H14 | 77.4° | 60.0° |
| C06 | N07 | H17 | H18 | 120.0° | 120.0° |
| O26 | P23 | O25 | O22 | 118.0° | 120.0° |
| O26 | P23 | O22 | C17 | 72.0° | 65.0° |
| O26 | P23 | O25 | H21 | 120.8° | 59.9° |
| O25 | P23 | O22 | C17 | 168.3° | 175.0° |
| O25 | P23 | O26 | H22 | 123.7° | 60.0° |
| P23 | O22 | C17 | C15 | 154.6° | 180.0° |
| P23 | O22 | C17 | H4 | 34.9° | 60.1° |
| P23 | O22 | C17 | H5 | 85.7° | 60.0° |
| O22 | P23 | O25 | H21 | 121.2° | 180.0° |
| O22 | P23 | O26 | H22 | 123.5° | 60.0° |
| N07 | C09 | C16 | H13 | 120.8° | 120.0° |
| N07 | C09 | C16 | H14 | 120.7° | 120.0° |
| N07 | C09 | C16 | C15 | 169.4° | 90.0° |
| N07 | C09 | C16 | C11 | 9.6° | 90.0° |
| C09 | N07 | C06 | H3 | 109.8° | 55.0° |
| N07 | C09 | H13 | H14 | 117.6° | 120.0° |
| C09 | N07 | H17 | H18 | 120.0° | 120.0° |
| C09 | C16 | C15 | C17 | 0.1° | 0.1° |
| C09 | C16 | C15 | C11 | 179.1° | 180.0° |
| C09 | C16 | C15 | C14 | 179.4° | 180.0° |
| C09 | C16 | C11 | O18 | 1.2° | 0.3° |
| C09 | C16 | C11 | C12 | 179.7° | 180.0° |
| C16 | C09 | H13 | H14 | 117.7° | 120.0° |
| C16 | C09 | N07 | H17 | 78.1° | 60.0° |
| C16 | C09 | N07 | H18 | 41.9° | 60.0° |
| O22 | C17 | C15 | H4 | 119.7° | 119.9° |
| O22 | C17 | C15 | H5 | 119.6° | 120.0° |
| O22 | C17 | C15 | C16 | 81.9° | 180.0° |
| O22 | C17 | C15 | C14 | 98.8° | 0.0° |
| O22 | C17 | H4 | H5 | 121.0° | 120.0° |
| C17 | C15 | C16 | C14 | 179.3° | 179.9° |
| C17 | C15 | C16 | C11 | 179.0° | 179.9° |
| C17 | C15 | C14 | N13 | 179.9° | 180.0° |
| C15 | C17 | H4 | H5 | 121.1° | 120.0° |
| C17 | C15 | C14 | H11 | 0.1° | 0.0° |
| C15 | C16 | C11 | O18 | 179.8° | 179.8° |
| C15 | C16 | C11 | C12 | 0.7° | 0.0° |
| C16 | C15 | C14 | N13 | 0.6° | 0.0° |
| C16 | C15 | C17 | H4 | 37.7° | 60.1° |
| C16 | C15 | C17 | H5 | 158.4° | 60.0° |
| C16 | C15 | C14 | H11 | 179.4° | 180.0° |
| C15 | C16 | C09 | H13 | 48.6° | 150.0° |
| C15 | C16 | C09 | H14 | 69.9° | 30.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C11 | O18 | C12 | 179.2° | 179.8° |
| C16 | C11 | C12 | N13 | 0.1° | 0.1° |
| C16 | C11 | C12 | C19 | 179.3° | 180.0° |
| C11 | C16 | C09 | H13 | 130.4° | 30.0° |
| C11 | C16 | C09 | H14 | 111.1° | 150.0° |
| C15 | C14 | N13 | H11 | 180.0° | 180.0° |
| C15 | C14 | N13 | C12 | 1.2° | 0.0° |
| C14 | C15 | C17 | H4 | 141.6° | 119.9° |
| C14 | C15 | C17 | H5 | 20.9° | 120.0° |
| C15 | C14 | N13 | H23 | 178.8° | 180.0° |
| O18 | C11 | C12 | N13 | 179.3° | 179.7° |
| O18 | C11 | C12 | C19 | 0.1° | 0.2° |
| C11 | C12 | N13 | C14 | 0.9° | 0.0° |
| C11 | C12 | N13 | C19 | 179.4° | 179.9° |
| C11 | C12 | C19 | H6 | 90.3° | 90.0° |
| C11 | C12 | C19 | H7 | 149.7° | 150.0° |
| C11 | C12 | C19 | H8 | 29.7° | 29.9° |
| C11 | C12 | N13 | H23 | 179.2° | 180.0° |
| C14 | N13 | C12 | H23 | 180.0° | 180.0° |
| C14 | N13 | C12 | C19 | 179.8° | 180.0° |
| N13 | C12 | C19 | H6 | 90.3° | 90.0° |
| N13 | C12 | C19 | H7 | 29.7° | 30.0° |
| N13 | C12 | C19 | H8 | 149.6° | 150.0° |
| C12 | N13 | C14 | H11 | 178.8° | 180.0° |
| C12 | C19 | H6 | H7 | 120.0° | 120.0° |
| C12 | C19 | H6 | H8 | 120.0° | 120.0° |
| C12 | C19 | H7 | H8 | 120.0° | 120.0° |
| C19 | C12 | N13 | H23 | 0.2° | 0.0° |
| H1 | C01 | C06 | H3 | 139.2° | 23.0° |
| H1 | C01 | C02 | H12 | 161.6° | 38.2° |
| H2 | C01 | C06 | H3 | 18.4° | 145.5° |
| H2 | C01 | C02 | H12 | 40.8° | 160.8° |
| H3 | C06 | C08 | H10 | 19.9° | 0.1° |
| H3 | C06 | N07 | H17 | 10.2° | 65.0° |
| H3 | C06 | N07 | H18 | 130.3° | 175.0° |
| H6 | C19 | H7 | H8 | 120.0° | 120.0° |
| H9 | C20 | C08 | H10 | 83.3° | 178.6° |
| H10 | C08 | C10 | H15 | 52.5° | 145.6° |
| H10 | C08 | C10 | H16 | 174.4° | 23.0° |
| H11 | C14 | N13 | H23 | 1.2° | 0.0° |
| H12 | C02 | C10 | H15 | 54.9° | 160.7° |
| H12 | C02 | C10 | H16 | 176.8° | 38.1° |
| H13 | C09 | N07 | H17 | 161.1° | 60.0° |
| H13 | C09 | N07 | H18 | 78.9° | 180.0° |
| H14 | C09 | N07 | H17 | 42.6° | 180.0° |
| H14 | C09 | N07 | H18 | 162.7° | 60.0° |
