86F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.30Å | 1.27Å | |
| N05 | C02 | sing | 1.38Å | 1.42Å | |
| C06 | N05 | sing | 1.47Å | 1.50Å | |
| C07 | C06 | sing | 1.54Å | 1.53Å | |
| C08 | C07 | sing | 1.55Å | 1.55Å | |
| C11 | N10 | sing | 1.46Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.58Å | |
| C13 | C12 | sing | 1.53Å | 1.58Å | |
| C14 | C13 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | trip | 1.17Å | 1.19Å | |
| N10 | C09 | sing | 1.35Å | 1.45Å | |
| O16 | C09 | doub | 1.21Å | 1.22Å | |
| C09 | C08 | sing | 1.51Å | 1.60Å | |
| C17 | C08 | sing | 1.55Å | 1.54Å | |
| N05 | C17 | sing | 1.47Å | 1.49Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.05Å | 1.06Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C02 | S1 | sing | 1.76Å | 22.84Å | |
| S1 | C2 | sing | 1.81Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N05 | 120.0° | 120.0° |
| C02 | N01 | H011 | 112.0° | 120.0° |
| N01 | C02 | S1 | 158.9° | 120.0° |
| C02 | N05 | C06 | 123.8° | 125.6° |
| C02 | N05 | C17 | 125.5° | 125.7° |
| N05 | C02 | S1 | 80.4° | 120.0° |
| N05 | C06 | C07 | 100.6° | 107.3° |
| C06 | N05 | C17 | 110.7° | 108.7° |
| N05 | C06 | H061 | 111.6° | 109.9° |
| N05 | C06 | H062 | 111.6° | 109.9° |
| C06 | C07 | C08 | 104.4° | 103.0° |
| C07 | C06 | H061 | 111.6° | 109.9° |
| C07 | C06 | H062 | 111.7° | 110.0° |
| C06 | C07 | H072 | 110.7° | 110.8° |
| C06 | C07 | H071 | 110.7° | 110.7° |
| C07 | C08 | C09 | 108.4° | 111.0° |
| C07 | C08 | C17 | 103.3° | 101.6° |
| C08 | C07 | H072 | 110.7° | 110.7° |
| C08 | C07 | H071 | 110.7° | 110.8° |
| C07 | C08 | H081 | 113.2° | 111.0° |
| N10 | C11 | C12 | 113.8° | 109.5° |
| C11 | N10 | C09 | 125.0° | 120.0° |
| N10 | C11 | H111 | 108.4° | 109.5° |
| N10 | C11 | H112 | 108.4° | 109.5° |
| C11 | N10 | H101 | 117.5° | 120.0° |
| C11 | C12 | C13 | 114.6° | 109.5° |
| C12 | C11 | H111 | 108.4° | 109.4° |
| C12 | C11 | H112 | 108.4° | 109.4° |
| C11 | C12 | H122 | 108.2° | 109.5° |
| C11 | C12 | H121 | 108.2° | 109.4° |
| C12 | C13 | C14 | 110.9° | 109.5° |
| C12 | C13 | H132 | 109.1° | 109.5° |
| C12 | C13 | H131 | 109.1° | 109.5° |
| C13 | C12 | H122 | 108.2° | 109.5° |
| C13 | C12 | H121 | 108.1° | 109.5° |
| C13 | C14 | C15 | 179.0° | 180.0° |
| C14 | C13 | H132 | 109.1° | 109.5° |
| C14 | C13 | H131 | 109.1° | 109.5° |
| C14 | C15 | H151 | 180.0° | 179.9° |
| N10 | C09 | O16 | 121.2° | 120.0° |
| N10 | C09 | C08 | 120.4° | 120.0° |
| C09 | N10 | H101 | 117.5° | 120.0° |
| O16 | C09 | C08 | 118.3° | 120.0° |
| C09 | C08 | C17 | 105.6° | 111.0° |
| C09 | C08 | H081 | 112.4° | 111.0° |
| C08 | C17 | N05 | 105.4° | 104.8° |
| C08 | C17 | H171 | 110.5° | 110.4° |
| C08 | C17 | H172 | 110.5° | 110.4° |
| C17 | C08 | H081 | 113.3° | 111.0° |
| N05 | C17 | H171 | 110.5° | 110.3° |
| N05 | C17 | H172 | 110.5° | 110.5° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 110.3° |
| H061 | C06 | H062 | 109.5° | 109.8° |
| H072 | C07 | H071 | 109.5° | 110.6° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| C02 | S1 | C2 | 90.0° | 100.0° |
| S1 | C2 | H1 | 90.0° | 109.5° |
| S1 | C2 | H2 | 90.0° | 109.4° |
| S1 | C2 | H3 | 90.0° | 109.5° |
| H1 | C2 | H2 | 90.0° | 109.5° |
| H1 | C2 | H3 | 90.0° | 109.5° |
| H2 | C2 | H3 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N05 | S1 | 174.0° | 180.0° |
| N01 | C02 | N05 | C06 | 179.1° | 180.0° |
| N01 | C02 | N05 | C17 | 0.9° | 0.0° |
| N01 | C02 | S1 | C2 | 90.0° | 0.0° |
| C02 | N05 | C06 | C17 | 180.0° | 180.0° |
| C02 | N05 | C06 | C07 | 150.6° | 178.9° |
| C02 | N05 | C17 | C08 | 171.9° | 155.9° |
| C02 | N05 | C17 | H171 | 68.7° | 85.3° |
| C02 | N05 | C17 | H172 | 52.6° | 37.0° |
| C02 | N05 | C06 | H061 | 90.9° | 59.5° |
| C02 | N05 | C06 | H062 | 32.0° | 61.5° |
| N05 | C02 | N01 | H011 | 163.3° | 180.0° |
| N05 | C02 | S1 | C2 | 90.0° | 180.0° |
| N05 | C06 | C07 | H061 | 118.5° | 119.4° |
| N05 | C06 | C07 | H062 | 118.5° | 119.5° |
| N05 | C06 | C07 | C08 | 39.1° | 22.2° |
| C06 | N05 | C17 | C08 | 8.1° | 24.1° |
| C06 | N05 | C17 | H171 | 111.3° | 94.7° |
| C06 | N05 | C17 | H172 | 127.4° | 143.0° |
| N05 | C06 | H061 | H062 | 124.1° | 121.0° |
| N05 | C06 | C07 | H072 | 158.3° | 96.2° |
| N05 | C06 | C07 | H071 | 80.1° | 140.7° |
| C06 | N05 | C02 | S1 | 5.1° | 0.0° |
| C06 | C07 | C08 | H072 | 119.2° | 118.4° |
| C06 | C07 | C08 | H071 | 119.2° | 118.4° |
| C06 | C07 | C08 | C09 | 76.5° | 153.6° |
| C06 | C07 | C08 | C17 | 35.2° | 35.5° |
| C07 | C06 | N05 | C17 | 29.4° | 1.0° |
| C07 | C06 | H061 | H062 | 124.2° | 121.2° |
| C06 | C07 | H072 | H071 | 122.3° | 123.1° |
| C06 | C07 | C08 | H081 | 158.1° | 82.5° |
| C07 | C08 | C09 | N10 | 70.6° | 173.6° |
| C07 | C08 | C09 | O16 | 106.8° | 6.3° |
| C07 | C08 | C09 | C17 | 110.1° | 112.2° |
| C07 | C08 | C09 | H081 | 125.9° | 123.9° |
| C07 | C08 | C17 | H081 | 122.9° | 118.0° |
| C07 | C08 | C17 | N05 | 16.8° | 37.0° |
| C07 | C08 | C17 | H171 | 136.1° | 81.8° |
| C07 | C08 | C17 | H172 | 102.5° | 156.0° |
| C08 | C07 | C06 | H061 | 79.4° | 97.2° |
| C08 | C07 | C06 | H062 | 157.6° | 141.7° |
| C08 | C07 | H072 | H071 | 122.3° | 123.3° |
| N10 | C11 | C12 | H111 | 120.6° | 120.0° |
| N10 | C11 | C12 | H112 | 120.7° | 120.1° |
| N10 | C11 | C12 | C13 | 138.0° | 180.0° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | O16 | 2.1° | 0.0° |
| C11 | N10 | C09 | C08 | 179.5° | 180.0° |
| N10 | C11 | H111 | H112 | 118.0° | 120.1° |
| N10 | C11 | C12 | H122 | 101.3° | 60.0° |
| N10 | C11 | C12 | H121 | 17.2° | 59.9° |
| C11 | C12 | C13 | H122 | 120.7° | 120.1° |
| C11 | C12 | C13 | H121 | 120.8° | 120.0° |
| C11 | C12 | C13 | C14 | 22.8° | 180.0° |
| C12 | C11 | N10 | C09 | 105.1° | 180.0° |
| C11 | C12 | C13 | H132 | 143.0° | 60.0° |
| C11 | C12 | C13 | H131 | 97.4° | 60.0° |
| C12 | C11 | H111 | H112 | 118.0° | 119.9° |
| C11 | C12 | H122 | H121 | 117.7° | 119.9° |
| C12 | C11 | N10 | H101 | 75.0° | 0.0° |
| C12 | C13 | C14 | H132 | 120.2° | 120.0° |
| C12 | C13 | C14 | H131 | 120.2° | 120.1° |
| C12 | C13 | C14 | C15 | 17.8° | 178.8° |
| C12 | C13 | H132 | H131 | 119.4° | 120.0° |
| C13 | C12 | C11 | H111 | 17.3° | 60.0° |
| C13 | C12 | C11 | H112 | 101.4° | 60.0° |
| C13 | C12 | H122 | H121 | 117.6° | 120.0° |
| C14 | C13 | H132 | H131 | 119.4° | 119.9° |
| C13 | C14 | C15 | H151 | 93.4° | 167.0° |
| C14 | C13 | C12 | H122 | 97.9° | 59.9° |
| C14 | C13 | C12 | H121 | 143.6° | 60.0° |
| C15 | C14 | C13 | H132 | 102.4° | 61.1° |
| C15 | C14 | C13 | H131 | 138.0° | 58.7° |
| N10 | C09 | O16 | C08 | 177.4° | 180.0° |
| N10 | C09 | C08 | C17 | 179.3° | 61.4° |
| N10 | C09 | C08 | H081 | 55.3° | 62.5° |
| C09 | N10 | C11 | H111 | 15.6° | 60.0° |
| C09 | N10 | C11 | H112 | 134.3° | 60.0° |
| O16 | C09 | C08 | C17 | 3.3° | 118.5° |
| O16 | C09 | C08 | H081 | 127.3° | 117.6° |
| O16 | C09 | N10 | H101 | 177.8° | 180.0° |
| C09 | C08 | C17 | H081 | 123.4° | 123.9° |
| C09 | C08 | C17 | N05 | 96.9° | 155.1° |
| C09 | C08 | C17 | H171 | 22.4° | 36.3° |
| C09 | C08 | C17 | H172 | 143.8° | 86.0° |
| C09 | C08 | C07 | H072 | 42.7° | 35.1° |
| C09 | C08 | C07 | H071 | 164.3° | 88.0° |
| C08 | C09 | N10 | H101 | 0.5° | 0.0° |
| C08 | C17 | N05 | H171 | 119.4° | 118.8° |
| C08 | C17 | N05 | H172 | 119.3° | 118.9° |
| C08 | C17 | H171 | H172 | 121.9° | 122.3° |
| C17 | C08 | C07 | H072 | 154.4° | 82.9° |
| C17 | C08 | C07 | H071 | 84.0° | 153.9° |
| N05 | C17 | H171 | H172 | 121.9° | 122.4° |
| C17 | N05 | C06 | H061 | 89.1° | 120.5° |
| C17 | N05 | C06 | H062 | 148.0° | 118.5° |
| N05 | C17 | C08 | H081 | 139.6° | 81.1° |
| C17 | N05 | C02 | S1 | 174.9° | 179.9° |
| H132 | C13 | C12 | H122 | 22.3° | 60.1° |
| H132 | C13 | C12 | H121 | 96.2° | 179.9° |
| H131 | C13 | C12 | H122 | 141.9° | 180.0° |
| H131 | C13 | C12 | H121 | 23.4° | 60.0° |
| H171 | C17 | C08 | H081 | 101.0° | 160.2° |
| H172 | C17 | C08 | H081 | 20.3° | 37.9° |
| H061 | C06 | C07 | H072 | 39.8° | 144.4° |
| H061 | C06 | C07 | H071 | 161.4° | 21.3° |
| H062 | C06 | C07 | H072 | 83.1° | 23.3° |
| H062 | C06 | C07 | H071 | 38.4° | 99.8° |
| H072 | C07 | C08 | H081 | 82.7° | 159.1° |
| H071 | C07 | C08 | H081 | 38.9° | 35.9° |
| H111 | C11 | C12 | H122 | 138.1° | 180.0° |
| H111 | C11 | C12 | H121 | 103.4° | 60.1° |
| H111 | C11 | N10 | H101 | 164.4° | 120.0° |
| H112 | C11 | C12 | H122 | 19.4° | 60.1° |
| H112 | C11 | C12 | H121 | 137.9° | 180.0° |
| H112 | C11 | N10 | H101 | 45.7° | 120.0° |
| H011 | N01 | C02 | S1 | 0.0° | 0.0° |
| C02 | S1 | C2 | H1 | 90.0° | 60.0° |
| C02 | S1 | C2 | H2 | 90.0° | 60.0° |
| C02 | S1 | C2 | H3 | 90.0° | 180.0° |
| S1 | C2 | H1 | H2 | 90.0° | 120.0° |
| S1 | C2 | H1 | H3 | 90.0° | 120.0° |
| S1 | C2 | H2 | H3 | 90.0° | 120.0° |
| H1 | C2 | H2 | H3 | 90.0° | 120.0° |
