X4Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C08 | sing | 1.53Å | 1.51Å | |
C09 | C10 | sing | 1.53Å | 1.52Å | |
C08 | C07 | sing | 1.53Å | 1.54Å | |
C10 | C05 | sing | 1.53Å | 1.52Å | |
C04 | C05 | sing | 1.53Å | 1.55Å | |
C04 | C03 | sing | 1.55Å | 1.58Å | |
C04 | N11 | sing | 1.48Å | 1.27Å | |
C05 | C06 | sing | 1.53Å | 1.50Å | |
C07 | C06 | sing | 1.53Å | 1.52Å | |
C02 | C03 | sing | 1.55Å | 1.29Å | |
C02 | N01 | sing | 1.47Å | 1.44Å | |
C02 | O12 | sing | 1.45Å | 1.47Å | |
N11 | O12 | sing | 1.47Å | 1.53Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C02 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C06 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.09Å | 1.10Å | |
N01 | H16 | sing | 1.01Å | 1.00Å | |
N01 | H17 | sing | 1.01Å | 1.00Å | |
N11 | H19 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C08 | C09 | C10 | 110.1° | 109.5° |
C09 | C08 | C07 | 112.6° | 109.5° |
C09 | C08 | H12 | 108.7° | 109.5° |
C09 | C08 | H13 | 108.7° | 109.4° |
C08 | C09 | H14 | 109.3° | 109.5° |
C08 | C09 | H15 | 109.3° | 109.4° |
C09 | C10 | C05 | 118.0° | 109.5° |
C09 | C10 | H1 | 107.3° | 109.5° |
C09 | C10 | H2 | 107.3° | 109.5° |
C10 | C09 | H14 | 109.3° | 109.5° |
C10 | C09 | H15 | 109.3° | 109.4° |
C08 | C07 | C06 | 116.2° | 109.5° |
C08 | C07 | H10 | 107.8° | 109.5° |
C08 | C07 | H11 | 107.8° | 109.4° |
C07 | C08 | H12 | 108.7° | 109.5° |
C07 | C08 | H13 | 108.7° | 109.4° |
C10 | C05 | C04 | 109.5° | 109.5° |
C10 | C05 | C06 | 108.0° | 109.5° |
C05 | C10 | H1 | 107.3° | 109.4° |
C05 | C10 | H2 | 107.3° | 109.4° |
C10 | C05 | H7 | 105.5° | 109.5° |
C05 | C04 | C03 | 131.7° | 110.3° |
C05 | C04 | N11 | 103.3° | 110.3° |
C04 | C05 | C06 | 121.6° | 109.5° |
C05 | C04 | H6 | 107.1° | 110.3° |
C04 | C05 | H7 | 105.3° | 109.5° |
C03 | C04 | N11 | 95.5° | 105.2° |
C04 | C03 | C02 | 101.1° | 102.5° |
C04 | C03 | H4 | 111.5° | 110.8° |
C04 | C03 | H5 | 111.5° | 110.9° |
C03 | C04 | H6 | 106.7° | 110.3° |
C04 | N11 | O12 | 104.9° | 108.0° |
N11 | C04 | H6 | 111.1° | 110.4° |
C04 | N11 | H19 | 110.6° | 110.9° |
C05 | C06 | C07 | 109.5° | 109.5° |
C06 | C05 | H7 | 105.8° | 109.5° |
C05 | C06 | H8 | 109.5° | 109.5° |
C05 | C06 | H9 | 109.5° | 109.5° |
C07 | C06 | H8 | 109.5° | 109.5° |
C07 | C06 | H9 | 109.5° | 109.5° |
C06 | C07 | H10 | 107.7° | 109.5° |
C06 | C07 | H11 | 107.8° | 109.5° |
C03 | C02 | N01 | 114.0° | 110.7° |
C03 | C02 | O12 | 94.6° | 102.7° |
C03 | C02 | H3 | 112.6° | 110.8° |
C02 | C03 | H4 | 111.6° | 110.8° |
C02 | C03 | H5 | 111.5° | 110.8° |
N01 | C02 | O12 | 115.1° | 110.8° |
N01 | C02 | H3 | 110.1° | 110.7° |
C02 | N01 | H16 | 109.5° | 111.0° |
C02 | N01 | H17 | 109.4° | 111.0° |
C02 | O12 | N11 | 103.8° | 106.3° |
O12 | C02 | H3 | 109.6° | 110.9° |
O12 | N11 | H19 | 110.6° | 111.0° |
H1 | C10 | H2 | 109.5° | 109.5° |
H4 | C03 | H5 | 109.4° | 110.7° |
H8 | C06 | H9 | 109.5° | 109.4° |
H10 | C07 | H11 | 109.5° | 109.5° |
H12 | C08 | H13 | 109.5° | 109.5° |
H14 | C09 | H15 | 109.5° | 109.5° |
H16 | N01 | H17 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C08 | C09 | C10 | H14 | 120.1° | 120.1° |
C08 | C09 | C10 | H15 | 120.1° | 120.0° |
C09 | C08 | C07 | H12 | 120.5° | 120.0° |
C09 | C08 | C07 | H13 | 120.4° | 119.9° |
C08 | C09 | C10 | C05 | 50.7° | 60.0° |
C09 | C08 | C07 | C06 | 48.3° | 60.0° |
C08 | C09 | C10 | H1 | 70.5° | 60.0° |
C08 | C09 | C10 | H2 | 171.9° | 180.0° |
C09 | C08 | C07 | H10 | 72.6° | 60.0° |
C09 | C08 | C07 | H11 | 169.3° | 180.0° |
C09 | C08 | H12 | H13 | 118.6° | 120.0° |
C08 | C09 | H14 | H15 | 119.7° | 120.0° |
C10 | C09 | C08 | C07 | 42.5° | 60.0° |
C09 | C10 | C05 | H1 | 121.2° | 120.0° |
C09 | C10 | C05 | H2 | 121.2° | 120.0° |
C09 | C10 | C05 | C04 | 76.6° | 180.0° |
C09 | C10 | C05 | C06 | 57.8° | 60.0° |
C09 | C10 | H1 | H2 | 116.1° | 120.0° |
C09 | C10 | C05 | H7 | 170.6° | 60.0° |
C10 | C09 | C08 | H12 | 163.0° | 180.0° |
C10 | C09 | C08 | H13 | 77.9° | 60.0° |
C10 | C09 | H14 | H15 | 119.7° | 119.9° |
C08 | C07 | C06 | C05 | 55.1° | 60.0° |
C08 | C07 | C06 | H10 | 121.0° | 120.0° |
C08 | C07 | C06 | H11 | 121.0° | 120.0° |
C08 | C07 | C06 | H8 | 64.9° | 180.0° |
C08 | C07 | C06 | H9 | 175.0° | 60.0° |
C08 | C07 | H10 | H11 | 116.9° | 120.0° |
C07 | C08 | H12 | H13 | 118.6° | 120.0° |
C07 | C08 | C09 | H14 | 162.6° | 180.0° |
C07 | C08 | C09 | H15 | 77.6° | 60.0° |
C10 | C05 | C04 | C06 | 127.1° | 120.0° |
C10 | C05 | C04 | H7 | 113.0° | 120.0° |
C10 | C05 | C04 | C03 | 100.1° | 175.0° |
C10 | C05 | C04 | N11 | 149.9° | 69.2° |
C10 | C05 | C06 | H7 | 112.6° | 120.0° |
C10 | C05 | C06 | C07 | 55.7° | 60.0° |
C05 | C10 | H1 | H2 | 116.1° | 119.9° |
C10 | C05 | C04 | H6 | 32.6° | 53.0° |
C10 | C05 | C06 | H8 | 64.3° | 180.0° |
C10 | C05 | C06 | H9 | 175.7° | 60.0° |
C05 | C10 | C09 | H14 | 170.8° | 180.0° |
C05 | C10 | C09 | H15 | 69.4° | 60.0° |
C05 | C04 | C03 | N11 | 113.2° | 119.0° |
C05 | C04 | C03 | H6 | 132.8° | 122.0° |
C05 | C04 | N11 | H6 | 114.5° | 122.1° |
C04 | C05 | C06 | H7 | 119.7° | 120.0° |
C04 | C05 | C06 | C07 | 72.0° | NaN° |
C05 | C04 | C03 | C02 | 177.4° | 140.0° |
C05 | C04 | N11 | O12 | 170.2° | 117.3° |
C04 | C05 | C10 | H1 | 162.2° | 60.0° |
C04 | C05 | C10 | H2 | 44.6° | 60.0° |
C05 | C04 | C03 | H4 | 58.7° | 101.7° |
C05 | C04 | C03 | H5 | 64.0° | 21.7° |
C04 | C05 | C06 | H8 | 168.0° | 60.0° |
C04 | C05 | C06 | H9 | 48.0° | 60.0° |
C05 | C04 | N11 | H19 | 70.5° | 120.8° |
C03 | C04 | N11 | H6 | 110.3° | 118.9° |
C03 | C04 | C05 | C06 | 132.9° | 65.0° |
C04 | C03 | C02 | H4 | 118.6° | 118.3° |
C04 | C03 | C02 | H5 | 118.6° | 118.4° |
C04 | C03 | C02 | N01 | 176.2° | 154.8° |
C04 | C03 | C02 | O12 | 56.1° | 36.5° |
C03 | C04 | N11 | O12 | 35.1° | 1.6° |
C04 | C03 | C02 | H3 | 57.4° | 82.0° |
C04 | C03 | H4 | H5 | 123.9° | 123.5° |
C03 | C04 | C05 | H7 | 13.0° | 55.0° |
C03 | C04 | N11 | H19 | 154.3° | 120.3° |
N11 | C04 | C05 | C06 | 22.9° | 50.8° |
N11 | C04 | C03 | C02 | 64.1° | 21.1° |
C04 | N11 | O12 | C02 | 5.9° | 25.8° |
C04 | N11 | O12 | H19 | 119.2° | 121.8° |
N11 | C04 | C03 | H4 | 54.5° | 139.3° |
N11 | C04 | C03 | H5 | 177.2° | 97.3° |
N11 | C04 | C05 | H7 | 97.0° | 170.8° |
C05 | C06 | C07 | H8 | 120.0° | 120.0° |
C05 | C06 | C07 | H9 | 120.0° | 120.0° |
C06 | C05 | C10 | H1 | 63.4° | 60.0° |
C06 | C05 | C10 | H2 | 179.0° | 180.0° |
C06 | C05 | C04 | H6 | 94.5° | 173.0° |
C05 | C06 | H8 | H9 | 120.0° | 120.0° |
C05 | C06 | C07 | H10 | 65.9° | 60.0° |
C05 | C06 | C07 | H11 | 176.0° | 180.0° |
C07 | C06 | C05 | H7 | 168.3° | 60.0° |
C07 | C06 | H8 | H9 | 120.0° | 120.0° |
C06 | C07 | H10 | H11 | 116.9° | 120.0° |
C06 | C07 | C08 | H12 | 168.8° | 180.0° |
C06 | C07 | C08 | H13 | 72.1° | 60.0° |
C03 | C02 | N01 | O12 | 107.8° | 113.3° |
C03 | C02 | N01 | H3 | 127.7° | 123.3° |
C03 | C02 | O12 | H3 | 116.0° | 118.4° |
C03 | C02 | O12 | N11 | 34.5° | 38.6° |
C02 | C03 | H4 | H5 | 123.9° | 123.4° |
C02 | C03 | C04 | H6 | 49.9° | 98.0° |
C03 | C02 | N01 | H16 | 180.0° | 180.0° |
C03 | C02 | N01 | H17 | 60.0° | 56.1° |
N01 | C02 | O12 | H3 | 124.8° | 123.3° |
N01 | C02 | O12 | N11 | 153.7° | 156.9° |
N01 | C02 | C03 | H4 | 57.6° | 87.0° |
N01 | C02 | C03 | H5 | 65.2° | 36.4° |
C02 | N01 | H16 | H17 | 120.0° | 123.9° |
O12 | C02 | C03 | H4 | 62.6° | 154.7° |
O12 | C02 | C03 | H5 | 174.7° | 81.9° |
O12 | C02 | N01 | H16 | 72.2° | 66.7° |
O12 | C02 | N01 | H17 | 47.8° | 57.2° |
C02 | O12 | N11 | H19 | 125.1° | 96.0° |
N11 | O12 | C02 | H3 | 81.5° | 79.8° |
O12 | N11 | C04 | H6 | 75.3° | 120.6° |
H1 | C10 | C05 | H7 | 49.4° | 180.0° |
H1 | C10 | C09 | H14 | 49.5° | 60.1° |
H1 | C10 | C09 | H15 | 169.4° | 180.0° |
H2 | C10 | C05 | H7 | 68.2° | 60.0° |
H2 | C10 | C09 | H14 | 68.0° | 60.0° |
H2 | C10 | C09 | H15 | 51.8° | 60.0° |
H3 | C02 | C03 | H4 | 176.1° | 36.2° |
H3 | C02 | C03 | H5 | 61.2° | 159.6° |
H3 | C02 | N01 | H16 | 52.3° | 56.7° |
H3 | C02 | N01 | H17 | 172.3° | 179.3° |
H4 | C03 | C04 | H6 | 168.5° | 20.3° |
H5 | C03 | C04 | H6 | 68.8° | 143.7° |
H6 | C04 | C05 | H7 | 145.6° | 67.0° |
H6 | C04 | N11 | H19 | 44.0° | 1.3° |
H7 | C05 | C06 | H8 | 48.4° | 60.0° |
H7 | C05 | C06 | H9 | 71.7° | 180.0° |
H8 | C06 | C07 | H10 | 174.1° | 60.0° |
H8 | C06 | C07 | H11 | 56.0° | 60.0° |
H9 | C06 | C07 | H10 | 54.0° | 180.0° |
H9 | C06 | C07 | H11 | 64.0° | 60.0° |
H10 | C07 | C08 | H12 | 47.8° | 60.0° |
H10 | C07 | C08 | H13 | 166.9° | 180.0° |
H11 | C07 | C08 | H12 | 70.2° | 60.0° |
H11 | C07 | C08 | H13 | 48.9° | 60.0° |
H12 | C08 | C09 | H14 | 77.0° | 60.0° |
H12 | C08 | C09 | H15 | 42.9° | 60.0° |
H13 | C08 | C09 | H14 | 42.2° | 60.1° |
H13 | C08 | C09 | H15 | 162.0° | 179.9° |