A1I3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C11 | C02 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C10 | C05 | sing | 1.53Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C05 | N09 | sing | 1.46Å | 1.48Å | |
| C05 | C06 | sing | 1.53Å | 1.47Å | |
| N09 | C07 | sing | 1.35Å | 1.48Å | |
| C06 | C07 | sing | 1.51Å | 1.47Å | |
| C07 | O08 | doub | 1.21Å | 1.16Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C11 | 114.8° | 109.4° |
| C01 | C02 | C03 | 108.7° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 107.1° | 109.5° |
| C02 | C11 | C10 | 112.3° | 109.5° |
| C11 | C02 | C03 | 111.4° | 109.6° |
| C11 | C02 | H6 | 107.2° | 109.4° |
| C02 | C11 | H14 | 108.8° | 109.5° |
| C02 | C11 | H15 | 108.7° | 109.5° |
| C11 | C10 | C05 | 111.3° | 109.2° |
| C11 | C10 | H1 | 109.0° | 109.5° |
| C11 | C10 | H2 | 109.0° | 109.6° |
| C10 | C11 | H14 | 108.8° | 109.4° |
| C10 | C11 | H15 | 108.8° | 109.5° |
| C02 | C03 | C04 | 111.0° | 109.5° |
| C03 | C02 | H6 | 107.2° | 109.4° |
| C02 | C03 | H7 | 109.1° | 109.5° |
| C02 | C03 | H8 | 109.1° | 109.4° |
| C10 | C05 | C04 | 111.7° | 112.1° |
| C10 | C05 | N09 | 105.5° | 113.2° |
| C10 | C05 | C06 | 117.6° | 113.1° |
| C05 | C10 | H1 | 109.0° | 109.5° |
| C05 | C10 | H2 | 109.0° | 109.5° |
| C03 | C04 | C05 | 113.6° | 109.2° |
| C04 | C03 | H7 | 109.1° | 109.4° |
| C04 | C03 | H8 | 109.1° | 109.5° |
| C03 | C04 | H9 | 108.4° | 109.5° |
| C03 | C04 | H10 | 108.4° | 109.5° |
| C04 | C05 | N09 | 107.8° | 113.2° |
| C04 | C05 | C06 | 120.1° | 113.1° |
| C05 | C04 | H9 | 108.4° | 109.5° |
| C05 | C04 | H10 | 108.4° | 109.6° |
| N09 | C05 | C06 | 90.0° | 90.6° |
| C05 | N09 | C07 | 89.6° | 90.6° |
| C05 | N09 | H13 | 135.2° | 134.7° |
| C05 | C06 | C07 | 90.5° | 82.4° |
| C05 | C06 | H11 | 114.0° | 114.4° |
| C05 | C06 | H12 | 114.0° | 114.4° |
| N09 | C07 | C06 | 89.9° | 96.3° |
| N09 | C07 | O08 | 135.7° | 131.8° |
| C07 | N09 | H13 | 135.2° | 134.7° |
| C06 | C07 | O08 | 134.5° | 131.9° |
| C07 | C06 | H11 | 114.0° | 114.4° |
| C07 | C06 | H12 | 114.0° | 114.4° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.5° | 113.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C11 | C03 | 124.2° | 120.0° |
| C01 | C02 | C11 | H6 | 118.9° | 119.9° |
| C01 | C02 | C11 | C10 | 173.7° | 178.5° |
| C01 | C02 | C03 | H6 | 115.5° | 119.9° |
| C01 | C02 | C03 | C04 | 144.0° | 178.5° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 23.8° | 61.5° |
| C01 | C02 | C03 | H8 | 95.7° | 58.6° |
| C01 | C02 | C11 | H14 | 53.3° | 61.5° |
| C01 | C02 | C11 | H15 | 65.9° | 58.5° |
| C02 | C11 | C10 | H14 | 120.4° | 120.0° |
| C02 | C11 | C10 | H15 | 120.4° | 120.0° |
| C11 | C02 | C03 | H6 | 116.9° | 120.1° |
| C02 | C11 | C10 | C05 | 45.0° | 58.4° |
| C11 | C02 | C03 | C04 | 16.5° | 61.5° |
| C02 | C11 | C10 | H1 | 75.3° | 178.4° |
| C02 | C11 | C10 | H2 | 165.2° | 61.5° |
| C11 | C02 | C01 | H3 | 180.0° | 60.2° |
| C11 | C02 | C01 | H4 | 60.0° | 59.8° |
| C11 | C02 | C01 | H5 | 60.0° | 179.8° |
| C11 | C02 | C03 | H7 | 103.7° | 58.5° |
| C11 | C02 | C03 | H8 | 136.7° | 178.6° |
| C02 | C11 | H14 | H15 | 118.7° | 120.0° |
| C10 | C11 | C02 | C03 | 62.2° | 61.5° |
| C11 | C10 | C05 | H1 | 120.3° | 119.9° |
| C11 | C10 | C05 | H2 | 120.3° | 120.0° |
| C11 | C10 | C05 | C04 | 13.3° | 57.2° |
| C11 | C10 | C05 | N09 | 103.6° | 173.3° |
| C11 | C10 | C05 | C06 | 158.1° | 72.0° |
| C11 | C10 | H1 | H2 | 119.1° | 120.2° |
| C10 | C11 | C02 | H6 | 54.8° | 58.6° |
| C10 | C11 | H14 | H15 | 118.8° | 120.0° |
| C02 | C03 | C04 | H7 | 120.2° | 120.1° |
| C02 | C03 | C04 | H8 | 120.2° | 120.0° |
| C02 | C03 | C04 | C05 | 42.0° | 58.4° |
| C03 | C02 | C01 | H3 | 54.4° | 60.0° |
| C03 | C02 | C01 | H4 | 65.6° | 180.0° |
| C03 | C02 | C01 | H5 | 174.4° | 60.0° |
| C02 | C03 | H7 | H8 | 119.3° | 120.0° |
| C02 | C03 | C04 | H9 | 78.6° | 178.3° |
| C02 | C03 | C04 | H10 | 162.6° | 61.6° |
| C03 | C02 | C11 | H14 | 177.4° | 58.5° |
| C03 | C02 | C11 | H15 | 58.3° | 178.5° |
| C10 | C05 | C04 | C03 | 59.1° | 57.2° |
| C10 | C05 | C04 | N09 | 115.4° | 129.5° |
| C10 | C05 | C04 | C06 | 143.8° | 129.2° |
| C10 | C05 | N09 | C06 | 118.7° | 115.6° |
| C10 | C05 | N09 | C07 | 118.5° | 115.6° |
| C10 | C05 | C06 | C07 | 107.3° | 115.6° |
| C05 | C10 | H1 | H2 | 119.2° | 120.1° |
| C10 | C05 | C04 | H9 | 61.5° | 177.1° |
| C10 | C05 | C04 | H10 | 179.7° | 62.7° |
| C10 | C05 | C06 | H11 | 9.3° | 2.3° |
| C10 | C05 | C06 | H12 | 136.0° | 131.0° |
| C10 | C05 | N09 | H13 | 61.5° | 64.4° |
| C05 | C10 | C11 | H14 | 165.4° | 61.6° |
| C05 | C10 | C11 | H15 | 75.4° | 178.4° |
| C03 | C04 | C05 | H9 | 120.6° | 119.9° |
| C03 | C04 | C05 | H10 | 120.6° | 119.9° |
| C03 | C04 | C05 | N09 | 56.3° | 173.3° |
| C03 | C04 | C05 | C06 | 157.1° | 72.0° |
| C04 | C03 | C02 | H6 | 100.5° | 58.6° |
| C04 | C03 | H7 | H8 | 119.3° | 120.0° |
| C03 | C04 | H9 | H10 | 118.1° | 120.1° |
| C04 | C05 | N09 | C06 | 121.8° | 115.6° |
| C04 | C05 | N09 | C07 | 122.0° | 115.6° |
| C04 | C05 | C06 | C07 | 110.9° | 115.6° |
| C04 | C05 | C10 | H1 | 133.6° | 177.1° |
| C04 | C05 | C10 | H2 | 107.0° | 62.8° |
| C05 | C04 | C03 | H7 | 162.2° | 61.6° |
| C05 | C04 | C03 | H8 | 78.2° | 178.4° |
| C05 | C04 | H9 | H10 | 118.1° | 120.2° |
| C04 | C05 | C06 | H11 | 132.5° | 131.0° |
| C04 | C05 | C06 | H12 | 5.8° | 2.3° |
| C04 | C05 | N09 | H13 | 58.0° | 64.4° |
| C05 | N09 | C07 | H13 | 180.0° | 180.0° |
| N09 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | N09 | C07 | O08 | 179.8° | 180.0° |
| N09 | C05 | C10 | H1 | 16.7° | 53.4° |
| N09 | C05 | C10 | H2 | 136.2° | 66.7° |
| N09 | C05 | C04 | H9 | 176.9° | 53.4° |
| N09 | C05 | C04 | H10 | 64.3° | 66.7° |
| N09 | C05 | C06 | H11 | 116.8° | 113.4° |
| N09 | C05 | C06 | H12 | 116.5° | 113.4° |
| C05 | C06 | C07 | H11 | 116.7° | 113.4° |
| C05 | C06 | C07 | H12 | 116.7° | 113.4° |
| C05 | C06 | C07 | O08 | 179.8° | 180.0° |
| C06 | C05 | C10 | H1 | 81.6° | 47.9° |
| C06 | C05 | C10 | H2 | 37.9° | 168.0° |
| C06 | C05 | C04 | H9 | 82.4° | 47.9° |
| C06 | C05 | C04 | H10 | 36.4° | 168.0° |
| C05 | C06 | H11 | H12 | 129.0° | 133.7° |
| C06 | C05 | N09 | H13 | 179.8° | 180.0° |
| N09 | C07 | C06 | O08 | 179.6° | 180.0° |
| N09 | C07 | C06 | H11 | 116.9° | 113.4° |
| N09 | C07 | C06 | H12 | 116.5° | 113.4° |
| C07 | C06 | H11 | H12 | 129.0° | 133.7° |
| C06 | C07 | N09 | H13 | 179.8° | 180.0° |
| O08 | C07 | C06 | H11 | 63.5° | 66.6° |
| O08 | C07 | C06 | H12 | 63.1° | 66.6° |
| O08 | C07 | N09 | H13 | 0.2° | 0.0° |
| H1 | C10 | C11 | H14 | 45.1° | 58.4° |
| H1 | C10 | C11 | H15 | 164.3° | 61.6° |
| H2 | C10 | C11 | H14 | 74.3° | 178.5° |
| H2 | C10 | C11 | H15 | 44.9° | 58.5° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 61.1° | 179.9° |
| H4 | C01 | C02 | H6 | 178.9° | 60.1° |
| H5 | C01 | C02 | H6 | 58.9° | 59.9° |
| H6 | C02 | C03 | H7 | 139.3° | 178.6° |
| H6 | C02 | C03 | H8 | 19.8° | 61.4° |
| H6 | C02 | C11 | H14 | 65.6° | 178.6° |
| H6 | C02 | C11 | H15 | 175.2° | 61.4° |
| H7 | C03 | C04 | H9 | 41.6° | 58.3° |
| H7 | C03 | C04 | H10 | 77.2° | 178.4° |
| H8 | C03 | C04 | H9 | 161.2° | 61.7° |
| H8 | C03 | C04 | H10 | 42.4° | 58.4° |
