S5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| N21 | C02 | sing | 1.36Å | 1.47Å | |
| N21 | C20 | sing | 1.35Å | 1.48Å | |
| C02 | C03 | doub | 1.36Å | 1.50Å | |
| O22 | C20 | doub | 1.22Å | 1.21Å | |
| C20 | N19 | sing | 1.33Å | 1.50Å | |
| C03 | C04 | sing | 1.41Å | 1.49Å | |
| N19 | C04 | doub | 1.33Å | 1.46Å | |
| C04 | N05 | sing | 1.38Å | 1.47Å | |
| N05 | C09 | sing | 1.47Å | 1.60Å | |
| N05 | C06 | sing | 1.48Å | 1.57Å | |
| C09 | C08 | sing | 1.53Å | 1.35Å | |
| C06 | C07 | sing | 1.55Å | 1.35Å | |
| C08 | C12 | sing | 1.52Å | 1.53Å | |
| C08 | C10 | sing | 1.52Å | 1.53Å | |
| C08 | C07 | sing | 1.54Å | 1.65Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C07 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C15 | N14 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | N16 | doub | 1.31Å | 1.32Å | Aromatic |
| N14 | C18 | sing | 1.36Å | 1.34Å | Aromatic |
| N16 | N17 | sing | 1.29Å | 1.35Å | Aromatic |
| C18 | N17 | doub | 1.30Å | 1.33Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N21 | 120.5° | 120.4° |
| CL01 | C02 | C03 | 120.2° | 120.4° |
| C02 | N21 | C20 | 120.5° | 120.4° |
| N21 | C02 | C03 | 119.3° | 119.2° |
| C02 | N21 | H211 | 119.8° | 119.8° |
| N21 | C20 | O22 | 119.9° | 119.5° |
| N21 | C20 | N19 | 120.2° | 121.1° |
| C20 | N21 | H211 | 119.7° | 119.8° |
| C02 | C03 | C04 | 120.1° | 119.0° |
| C02 | C03 | H031 | 119.9° | 120.5° |
| O22 | C20 | N19 | 119.9° | 119.4° |
| C20 | N19 | C04 | 119.4° | 120.7° |
| C03 | C04 | N19 | 120.5° | 119.6° |
| C03 | C04 | N05 | 117.4° | 120.2° |
| C04 | C03 | H031 | 120.0° | 120.5° |
| N19 | C04 | N05 | 122.1° | 120.1° |
| C04 | N05 | C09 | 126.4° | 125.7° |
| C04 | N05 | C06 | 129.7° | 125.6° |
| C09 | N05 | C06 | 103.9° | 108.7° |
| N05 | C09 | C08 | 104.4° | 106.8° |
| N05 | C09 | H091 | 110.7° | 110.0° |
| N05 | C09 | H092 | 110.7° | 110.0° |
| N05 | C06 | C07 | 94.8° | 105.0° |
| N05 | C06 | H062 | 113.0° | 110.3° |
| N05 | C06 | H061 | 113.0° | 110.4° |
| C09 | C08 | C12 | 110.7° | 116.3° |
| C09 | C08 | C10 | 109.5° | 116.3° |
| C09 | C08 | C07 | 101.7° | 104.4° |
| C08 | C09 | H091 | 110.7° | 110.0° |
| C08 | C09 | H092 | 110.7° | 109.9° |
| C06 | C07 | C08 | 101.6° | 101.4° |
| C06 | C07 | C13 | 114.0° | 111.0° |
| C07 | C06 | H062 | 113.0° | 110.3° |
| C07 | C06 | H061 | 113.0° | 110.4° |
| C06 | C07 | H071 | 111.6° | 111.0° |
| C12 | C08 | C10 | 89.0° | 88.4° |
| C12 | C08 | C07 | 131.9° | 115.8° |
| C08 | C12 | C11 | 88.8° | 86.7° |
| C08 | C12 | H122 | 114.3° | 113.7° |
| C08 | C12 | H121 | 114.4° | 113.8° |
| C10 | C08 | C07 | 112.9° | 115.8° |
| C08 | C10 | C11 | 88.8° | 86.7° |
| C08 | C10 | H101 | 114.4° | 113.7° |
| C08 | C10 | H102 | 114.4° | 113.8° |
| C08 | C07 | C13 | 112.7° | 111.1° |
| C08 | C07 | H071 | 107.6° | 111.1° |
| C12 | C11 | C10 | 89.6° | 87.3° |
| C12 | C11 | H111 | 114.2° | 113.6° |
| C12 | C11 | H112 | 114.2° | 113.7° |
| C11 | C12 | H122 | 114.4° | 113.6° |
| C11 | C12 | H121 | 114.3° | 113.7° |
| C11 | C10 | H101 | 114.4° | 113.7° |
| C11 | C10 | H102 | 114.4° | 113.7° |
| C10 | C11 | H111 | 114.2° | 113.6° |
| C10 | C11 | H112 | 114.2° | 113.5° |
| C07 | C13 | N14 | 109.4° | 109.5° |
| C07 | C13 | H132 | 109.5° | 109.4° |
| C07 | C13 | H131 | 109.5° | 109.5° |
| C13 | C07 | H071 | 108.9° | 110.9° |
| C13 | N14 | C15 | 127.8° | 127.0° |
| C13 | N14 | C18 | 125.6° | 126.9° |
| N14 | C13 | H132 | 109.5° | 109.5° |
| N14 | C13 | H131 | 109.5° | 109.5° |
| N14 | C15 | N16 | 108.7° | 107.3° |
| C15 | N14 | C18 | 106.5° | 106.0° |
| N14 | C15 | H151 | 125.7° | 126.3° |
| C15 | N16 | N17 | 107.9° | 109.7° |
| N16 | C15 | H151 | 125.7° | 126.3° |
| N14 | C18 | N17 | 108.9° | 107.3° |
| N14 | C18 | H181 | 125.6° | 126.3° |
| N16 | N17 | C18 | 108.0° | 109.7° |
| N17 | C18 | H181 | 125.5° | 126.4° |
| H101 | C10 | H102 | 109.5° | 112.9° |
| H111 | C11 | H112 | 109.5° | 112.8° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 112.9° |
| H062 | C06 | H061 | 109.5° | 110.3° |
| H091 | C09 | H092 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N21 | C03 | 179.9° | 180.0° |
| CL01 | C02 | N21 | C20 | 180.0° | 179.9° |
| CL01 | C02 | C03 | C04 | 179.7° | 180.0° |
| CL01 | C02 | C03 | H031 | 0.3° | 0.1° |
| CL01 | C02 | N21 | H211 | 0.0° | 0.0° |
| C02 | N21 | C20 | H211 | 180.0° | 180.0° |
| C02 | N21 | C20 | O22 | 180.0° | 179.7° |
| C02 | N21 | C20 | N19 | 0.1° | 0.0° |
| N21 | C02 | C03 | C04 | 0.3° | 0.0° |
| N21 | C02 | C03 | H031 | 179.6° | 180.0° |
| C20 | N21 | C02 | C03 | 0.1° | 0.0° |
| N21 | C20 | O22 | N19 | 180.0° | 179.7° |
| N21 | C20 | N19 | C04 | 0.3° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | N19 | 0.6° | 0.0° |
| C02 | C03 | C04 | N05 | 179.9° | 180.0° |
| C03 | C02 | N21 | H211 | 179.9° | 180.0° |
| O22 | C20 | N19 | C04 | 179.7° | 179.7° |
| O22 | C20 | N21 | H211 | 0.1° | 0.3° |
| C20 | N19 | C04 | C03 | 0.6° | 0.0° |
| C20 | N19 | C04 | N05 | 179.9° | 179.9° |
| N19 | C20 | N21 | H211 | 179.9° | 180.0° |
| C03 | C04 | N19 | N05 | 179.5° | 180.0° |
| C03 | C04 | N05 | C09 | 0.3° | 180.0° |
| C03 | C04 | N05 | C06 | 178.8° | 0.0° |
| N19 | C04 | N05 | C09 | 179.2° | 0.1° |
| N19 | C04 | N05 | C06 | 0.7° | 180.0° |
| N19 | C04 | C03 | H031 | 179.4° | 180.0° |
| C04 | N05 | C09 | C06 | 178.8° | 180.0° |
| C04 | N05 | C09 | C08 | 169.0° | 178.0° |
| C04 | N05 | C06 | C07 | 136.0° | 156.1° |
| N05 | C04 | C03 | H031 | 0.2° | 0.1° |
| C04 | N05 | C06 | H062 | 106.5° | 85.1° |
| C04 | N05 | C06 | H061 | 18.6° | 37.1° |
| C04 | N05 | C09 | H091 | 49.8° | 58.7° |
| C04 | N05 | C09 | H092 | 71.9° | 62.7° |
| N05 | C09 | C08 | H091 | 119.2° | 119.4° |
| N05 | C09 | C08 | H092 | 119.2° | 119.3° |
| C09 | N05 | C06 | C07 | 42.7° | 23.9° |
| N05 | C09 | C08 | C12 | 122.6° | 149.8° |
| N05 | C09 | C08 | C10 | 140.9° | 108.0° |
| N05 | C09 | C08 | C07 | 21.2° | 20.9° |
| C09 | N05 | C06 | H062 | 74.8° | 95.0° |
| C09 | N05 | C06 | H061 | 160.2° | 142.9° |
| N05 | C09 | H091 | H092 | 122.4° | 121.3° |
| C06 | N05 | C09 | C08 | 9.8° | 1.9° |
| N05 | C06 | C07 | H062 | 117.5° | 118.8° |
| N05 | C06 | C07 | H061 | 117.5° | 119.0° |
| N05 | C06 | C07 | C08 | 54.8° | 35.7° |
| N05 | C06 | C07 | C13 | 176.4° | 82.3° |
| N05 | C06 | H062 | H061 | 126.9° | 122.2° |
| N05 | C06 | C07 | H071 | 59.7° | 153.8° |
| C06 | N05 | C09 | H091 | 129.0° | 121.3° |
| C06 | N05 | C09 | H092 | 109.4° | 117.4° |
| C09 | C08 | C07 | C06 | 53.6° | 34.2° |
| C09 | C08 | C12 | C10 | 110.5° | 118.8° |
| C09 | C08 | C12 | C07 | 128.9° | 123.2° |
| C09 | C08 | C10 | C07 | 112.5° | 123.2° |
| C09 | C08 | C12 | C11 | 125.2° | 94.1° |
| C09 | C08 | C10 | C11 | 126.2° | 94.0° |
| C09 | C08 | C07 | C13 | 176.1° | 83.9° |
| C09 | C08 | C10 | H101 | 117.5° | 20.4° |
| C09 | C08 | C10 | H102 | 9.9° | 151.5° |
| C09 | C08 | C12 | H122 | 8.9° | 151.5° |
| C09 | C08 | C12 | H121 | 118.5° | 20.4° |
| C09 | C08 | C07 | H071 | 63.8° | 152.2° |
| C08 | C09 | H091 | H092 | 122.4° | 121.2° |
| C06 | C07 | C08 | C12 | 78.3° | 163.4° |
| C06 | C07 | C08 | C10 | 170.9° | 95.1° |
| C06 | C07 | C08 | C13 | 122.4° | 118.0° |
| C06 | C07 | C08 | H071 | 117.4° | 118.0° |
| C06 | C07 | C13 | H071 | 125.4° | 123.9° |
| C06 | C07 | C13 | N14 | 90.4° | 66.5° |
| C06 | C07 | C13 | H132 | 149.6° | 173.6° |
| C06 | C07 | C13 | H131 | 29.6° | 53.6° |
| C07 | C06 | H062 | H061 | 126.9° | 122.2° |
| C12 | C08 | C10 | C07 | 135.9° | 118.0° |
| C08 | C12 | C11 | H122 | 116.3° | 114.5° |
| C08 | C12 | C11 | H121 | 116.3° | 114.6° |
| C12 | C08 | C10 | C11 | 14.6° | 24.7° |
| C12 | C08 | C07 | C13 | 44.1° | 45.3° |
| C12 | C08 | C10 | H101 | 130.9° | 139.1° |
| C12 | C08 | C10 | H102 | 101.7° | 89.8° |
| C08 | C12 | C11 | H111 | 131.2° | 139.1° |
| C08 | C12 | C11 | H112 | 101.8° | 90.1° |
| C08 | C12 | H122 | H121 | 129.8° | 131.6° |
| C12 | C08 | C07 | H071 | 164.3° | 78.6° |
| C12 | C08 | C09 | H091 | 118.2° | 30.4° |
| C12 | C08 | C09 | H092 | 3.4° | 90.8° |
| C08 | C10 | C11 | H101 | 116.3° | 114.4° |
| C08 | C10 | C11 | H102 | 116.3° | 114.6° |
| C10 | C08 | C07 | C13 | 66.7° | 146.8° |
| C08 | C10 | H101 | H102 | 129.9° | 131.5° |
| C08 | C10 | C11 | H111 | 131.2° | 139.1° |
| C08 | C10 | C11 | H112 | 101.8° | 90.2° |
| C10 | C08 | C12 | H122 | 101.6° | 89.7° |
| C10 | C08 | C12 | H121 | 131.0° | 139.2° |
| C10 | C08 | C07 | H071 | 53.4° | 22.9° |
| C10 | C08 | C09 | H091 | 21.7° | 132.6° |
| C10 | C08 | C09 | H092 | 100.0° | 11.3° |
| C07 | C08 | C12 | C11 | 105.9° | 142.8° |
| C07 | C08 | C10 | C11 | 121.3° | 142.7° |
| C08 | C07 | C13 | H071 | 119.4° | 124.1° |
| C08 | C07 | C13 | N14 | 154.4° | 178.5° |
| C07 | C08 | C10 | H101 | 5.0° | 102.8° |
| C07 | C08 | C10 | H102 | 122.4° | 28.2° |
| C08 | C07 | C13 | H132 | 34.5° | 61.5° |
| C08 | C07 | C13 | H131 | 85.6° | 58.5° |
| C07 | C08 | C12 | H122 | 137.8° | 28.4° |
| C07 | C08 | C12 | H121 | 10.4° | 102.8° |
| C08 | C07 | C06 | H062 | 62.7° | 83.1° |
| C08 | C07 | C06 | H061 | 172.3° | 154.7° |
| C07 | C08 | C09 | H091 | 98.0° | 98.4° |
| C07 | C08 | C09 | H092 | 140.4° | 140.3° |
| C12 | C11 | C10 | H111 | 116.5° | 114.7° |
| C12 | C11 | C10 | H112 | 116.5° | 114.7° |
| C12 | C11 | C10 | H101 | 131.0° | 138.9° |
| C12 | C11 | C10 | H102 | 101.6° | 90.1° |
| C12 | C11 | H111 | H112 | 129.5° | 131.3° |
| C11 | C12 | H122 | H121 | 129.8° | 131.3° |
| C11 | C10 | H101 | H102 | 129.8° | 131.4° |
| C10 | C11 | H111 | H112 | 129.4° | 131.0° |
| C10 | C11 | C12 | H122 | 101.6° | 90.0° |
| C10 | C11 | C12 | H121 | 131.0° | 139.1° |
| C07 | C13 | N14 | H132 | 120.0° | 119.9° |
| C07 | C13 | N14 | H131 | 120.0° | 120.0° |
| C07 | C13 | N14 | C15 | 35.7° | 90.0° |
| C07 | C13 | N14 | C18 | 144.0° | 90.0° |
| C07 | C13 | H132 | H131 | 120.0° | 120.0° |
| C13 | C07 | C06 | H062 | 58.9° | 158.8° |
| C13 | C07 | C06 | H061 | 66.2° | 36.6° |
| C13 | N14 | C15 | C18 | 179.7° | 180.0° |
| C13 | N14 | C15 | N16 | 179.6° | 179.7° |
| C13 | N14 | C18 | N17 | 179.7° | 180.0° |
| C13 | N14 | C18 | H181 | 0.3° | 0.3° |
| C13 | N14 | C15 | H151 | 0.4° | 0.0° |
| N14 | C13 | H132 | H131 | 120.1° | 120.1° |
| N14 | C13 | C07 | H071 | 35.0° | 57.4° |
| N14 | C15 | N16 | H151 | 180.0° | 179.7° |
| N14 | C15 | N16 | N17 | 0.2° | 0.4° |
| C15 | N14 | C18 | N17 | 0.1° | 0.0° |
| C15 | N14 | C18 | H181 | 179.9° | 179.7° |
| C15 | N14 | C13 | H132 | 84.2° | 29.9° |
| C15 | N14 | C13 | H131 | 155.7° | 150.0° |
| N16 | C15 | N14 | C18 | 0.1° | 0.3° |
| C15 | N16 | N17 | C18 | 0.1° | 0.4° |
| N14 | C18 | N17 | N16 | 0.1° | 0.2° |
| N14 | C18 | N17 | H181 | 180.0° | 179.7° |
| C18 | N14 | C15 | H151 | 179.9° | 180.0° |
| C18 | N14 | C13 | H132 | 96.1° | 150.1° |
| C18 | N14 | C13 | H131 | 24.0° | 30.0° |
| N16 | N17 | C18 | H181 | 180.0° | 180.0° |
| N17 | N16 | C15 | H151 | 179.8° | 179.8° |
| H101 | C10 | C11 | H111 | 112.5° | 106.4° |
| H101 | C10 | C11 | H112 | 14.5° | 24.2° |
| H102 | C10 | C11 | H111 | 14.9° | 24.6° |
| H102 | C10 | C11 | H112 | 141.9° | 155.2° |
| H111 | C11 | C12 | H122 | 14.9° | 24.6° |
| H111 | C11 | C12 | H121 | 112.5° | 106.3° |
| H112 | C11 | C12 | H122 | 141.9° | 155.4° |
| H112 | C11 | C12 | H121 | 14.5° | 24.5° |
| H132 | C13 | C07 | H071 | 84.9° | 62.5° |
| H131 | C13 | C07 | H071 | 155.0° | 177.5° |
| H062 | C06 | C07 | H071 | 177.2° | 35.0° |
| H061 | C06 | C07 | H071 | 57.8° | 87.2° |
