JSB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C04 | sing | 1.53Å | 1.59Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| N17 | C04 | sing | 1.44Å | 1.52Å | |
| N17 | C16 | sing | 1.43Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.52Å | 1.54Å | |
| C04 | C12 | sing | 1.51Å | 1.56Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.63Å | |
| C15 | C14 | doub | 1.34Å | 1.44Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.41Å | Aromatic |
| C14 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C06 | sing | 1.50Å | 1.54Å | |
| C06 | O07 | sing | 1.43Å | 1.41Å | |
| C06 | N08 | sing | 1.50Å | 1.49Å | |
| C12 | N08 | sing | 1.37Å | 1.39Å | |
| C12 | O13 | doub | 1.21Å | 1.22Å | |
| N08 | C09 | sing | 1.47Å | 1.45Å | |
| C09 | C11 | sing | 1.53Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.60Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N17 | H1 | sing | 1.01Å | 1.00Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 111.8° | 109.5° |
| C01 | C02 | C03 | 110.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 106.9° | 109.4° |
| C04 | C02 | C03 | 113.8° | 109.5° |
| C02 | C04 | N17 | 114.7° | 110.4° |
| C02 | C04 | C05 | 109.8° | 110.5° |
| C02 | C04 | C12 | 118.9° | 110.5° |
| C04 | C02 | H021 | 106.4° | 109.5° |
| C03 | C02 | H021 | 107.0° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C04 | N17 | C16 | 116.2° | 118.8° |
| N17 | C04 | C05 | 105.6° | 107.8° |
| N17 | C04 | C12 | 104.0° | 113.8° |
| C04 | N17 | H1 | 107.8° | 111.0° |
| N17 | C16 | C15 | 122.0° | 110.4° |
| N17 | C16 | H161 | 106.3° | 109.3° |
| N17 | C16 | H162 | 106.3° | 109.1° |
| C16 | N17 | H1 | 107.8° | 111.0° |
| C04 | C05 | C06 | 109.2° | 101.0° |
| C05 | C04 | C12 | 102.4° | 103.7° |
| C04 | C05 | H052 | 109.6° | 111.1° |
| C04 | C05 | H051 | 109.6° | 111.1° |
| C05 | C06 | C14 | 109.6° | 117.0° |
| C05 | C06 | O07 | 108.5° | 111.4° |
| C05 | C06 | N08 | 101.3° | 101.4° |
| C06 | C05 | H052 | 109.5° | 110.5° |
| C06 | C05 | H051 | 109.6° | 111.8° |
| C04 | C12 | N08 | 108.1° | 108.4° |
| C04 | C12 | O13 | 129.3° | 125.2° |
| C19 | C18 | C15 | 123.8° | 121.1° |
| C18 | C19 | C20 | 120.0° | 118.6° |
| C19 | C18 | H181 | 118.1° | 119.4° |
| C18 | C19 | H191 | 120.0° | 120.7° |
| C18 | C15 | C16 | 121.7° | 112.2° |
| C18 | C15 | C14 | 114.3° | 121.0° |
| C15 | C18 | H181 | 118.1° | 119.5° |
| C19 | C20 | C21 | 118.4° | 119.6° |
| C19 | C20 | H201 | 120.8° | 120.2° |
| C20 | C19 | H191 | 120.0° | 120.7° |
| C16 | C15 | C14 | 124.0° | 126.8° |
| C15 | C16 | H161 | 106.2° | 109.3° |
| C15 | C16 | H162 | 106.2° | 109.3° |
| C15 | C14 | C21 | 122.5° | 117.6° |
| C15 | C14 | C06 | 119.9° | 131.4° |
| C20 | C21 | C14 | 121.1° | 122.0° |
| C21 | C20 | H201 | 120.8° | 120.2° |
| C20 | C21 | H211 | 119.5° | 119.0° |
| C21 | C14 | C06 | 117.6° | 111.0° |
| C14 | C21 | H211 | 119.4° | 119.0° |
| C14 | C06 | O07 | 114.9° | 112.1° |
| C14 | C06 | N08 | 112.1° | 102.3° |
| O07 | C06 | N08 | 109.6° | 111.8° |
| C06 | O07 | H071 | 109.5° | 113.9° |
| C06 | N08 | C12 | 115.1° | 108.9° |
| C06 | N08 | C09 | 122.8° | 125.7° |
| N08 | C12 | O13 | 122.5° | 126.3° |
| C12 | N08 | C09 | 116.8° | 125.4° |
| N08 | C09 | C11 | 114.9° | 117.5° |
| N08 | C09 | C10 | 115.3° | 117.5° |
| N08 | C09 | H091 | 117.9° | 115.5° |
| C11 | C09 | C10 | 64.2° | 60.0° |
| C09 | C11 | C10 | 57.6° | 60.0° |
| C11 | C09 | H091 | 116.6° | 117.5° |
| C09 | C11 | H111 | 120.4° | 117.5° |
| C09 | C11 | H112 | 120.4° | 117.5° |
| C09 | C10 | C11 | 58.2° | 60.0° |
| C09 | C10 | H102 | 120.3° | 117.5° |
| C09 | C10 | H101 | 120.3° | 117.5° |
| C10 | C09 | H091 | 116.8° | 117.6° |
| C11 | C10 | H102 | 120.3° | 117.5° |
| C11 | C10 | H101 | 120.3° | 117.5° |
| C10 | C11 | H111 | 120.4° | 117.5° |
| C10 | C11 | H112 | 120.4° | 117.5° |
| H102 | C10 | H101 | 109.5° | 115.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.4° | 109.5° |
| H052 | C05 | H051 | 109.5° | 111.0° |
| H111 | C11 | H112 | 109.5° | 115.6° |
| H161 | C16 | H162 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C04 | C03 | 125.9° | 120.0° |
| C01 | C02 | C04 | H021 | 116.4° | 119.9° |
| C01 | C02 | C03 | H021 | 116.0° | 119.9° |
| C01 | C02 | C04 | N17 | 5.9° | 179.2° |
| C01 | C02 | C04 | C05 | 124.7° | 60.1° |
| C01 | C02 | C04 | C12 | 118.0° | 54.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 180.0° | 55.0° |
| C01 | C02 | C03 | H032 | 60.0° | 174.9° |
| C01 | C02 | C03 | H033 | 60.0° | 65.1° |
| C04 | C02 | C03 | H021 | 117.3° | 120.0° |
| C02 | C04 | N17 | C05 | 121.1° | 120.7° |
| C02 | C04 | N17 | C12 | 131.5° | 124.9° |
| C02 | C04 | N17 | C16 | 171.8° | 142.9° |
| C02 | C04 | C05 | C12 | 127.2° | 118.4° |
| C02 | C04 | C05 | C06 | 145.3° | 151.7° |
| C02 | C04 | C12 | N08 | 130.4° | 132.3° |
| C02 | C04 | C12 | O13 | 52.4° | 48.5° |
| C04 | C02 | C01 | H011 | 180.0° | 60.0° |
| C04 | C02 | C01 | H013 | 60.0° | 180.0° |
| C04 | C02 | C01 | H012 | 60.0° | 60.0° |
| C04 | C02 | C03 | H031 | 53.4° | 65.0° |
| C04 | C02 | C03 | H032 | 173.4° | 54.9° |
| C04 | C02 | C03 | H033 | 66.7° | 174.9° |
| C02 | C04 | C05 | H052 | 94.8° | 91.1° |
| C02 | C04 | C05 | H051 | 25.3° | 33.0° |
| C02 | C04 | N17 | H1 | 50.8° | 12.4° |
| C03 | C02 | C04 | N17 | 131.8° | 59.1° |
| C03 | C02 | C04 | C05 | 109.4° | 60.0° |
| C03 | C02 | C04 | C12 | 7.9° | 174.1° |
| C03 | C02 | C01 | H011 | 52.3° | 60.0° |
| C03 | C02 | C01 | H013 | 172.3° | 60.0° |
| C03 | C02 | C01 | H012 | 67.8° | 179.9° |
| C02 | C03 | H031 | H032 | 120.0° | 119.9° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C04 | N17 | C16 | H1 | 121.0° | 130.5° |
| N17 | C04 | C05 | C12 | 108.6° | 121.0° |
| N17 | C04 | C05 | C06 | 90.6° | 87.6° |
| C04 | N17 | C16 | C15 | 61.4° | 68.8° |
| N17 | C04 | C12 | N08 | 100.7° | 102.8° |
| N17 | C04 | C12 | O13 | 76.6° | 76.3° |
| N17 | C04 | C02 | H021 | 110.5° | 60.9° |
| N17 | C04 | C05 | H052 | 29.4° | 29.6° |
| N17 | C04 | C05 | H051 | 149.5° | 153.6° |
| C04 | N17 | C16 | H161 | 60.4° | 170.9° |
| C04 | N17 | C16 | H162 | 176.9° | 51.3° |
| C16 | N17 | C04 | C05 | 67.2° | 96.4° |
| C16 | N17 | C04 | C12 | 40.2° | 18.0° |
| N17 | C16 | C15 | C18 | 133.5° | 143.8° |
| N17 | C16 | C15 | H161 | 121.8° | 120.3° |
| N17 | C16 | C15 | H162 | 121.7° | 120.1° |
| N17 | C16 | C15 | C14 | 47.0° | 36.5° |
| N17 | C16 | H161 | H162 | 114.4° | 119.4° |
| C04 | C05 | C06 | H052 | 120.0° | 117.7° |
| C04 | C05 | C06 | H051 | 120.0° | 118.2° |
| C04 | C05 | C06 | C14 | 98.9° | 70.5° |
| C04 | C05 | C06 | O07 | 134.9° | 158.8° |
| C04 | C05 | C06 | N08 | 19.6° | 39.8° |
| C05 | C04 | C12 | N08 | 9.2° | 14.0° |
| C05 | C04 | C12 | O13 | 173.6° | 166.9° |
| C05 | C04 | C02 | H021 | 8.2° | 180.0° |
| C04 | C05 | H052 | H051 | 120.1° | 124.1° |
| C05 | C04 | N17 | H1 | 171.9° | 133.1° |
| C06 | C05 | C04 | C12 | 18.0° | 33.3° |
| C05 | C06 | C14 | C15 | 56.1° | 42.6° |
| C05 | C06 | C14 | C21 | 122.4° | 136.4° |
| C05 | C06 | C14 | O07 | 122.4° | 130.4° |
| C05 | C06 | C14 | N08 | 111.7° | 109.7° |
| C05 | C06 | O07 | N08 | 109.8° | 112.6° |
| C05 | C06 | N08 | C12 | 14.3° | 33.4° |
| C05 | C06 | N08 | C09 | 167.8° | 146.4° |
| C06 | C05 | H052 | H051 | 120.1° | 124.6° |
| C05 | C06 | O07 | H071 | 180.0° | 61.4° |
| C04 | C12 | N08 | C06 | 3.4° | 12.2° |
| C04 | C12 | N08 | O13 | 177.5° | 179.2° |
| C04 | C12 | N08 | C09 | 158.6° | 167.6° |
| C12 | C04 | C02 | H021 | 125.6° | 65.9° |
| C12 | C04 | C05 | H052 | 138.0° | 150.6° |
| C12 | C04 | C05 | H051 | 101.9° | 85.4° |
| C12 | C04 | N17 | H1 | 80.7° | 112.5° |
| C19 | C18 | C15 | H181 | 180.0° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C19 | C18 | C15 | C16 | 179.9° | 179.0° |
| C19 | C18 | C15 | C14 | 0.4° | 0.7° |
| C18 | C19 | C20 | C21 | 0.3° | 0.4° |
| C18 | C19 | C20 | H201 | 179.6° | 179.7° |
| C15 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C15 | C16 | C14 | 179.5° | 179.7° |
| C18 | C15 | C14 | C21 | 0.8° | 1.1° |
| C18 | C15 | C14 | C06 | 179.2° | 177.9° |
| C18 | C15 | C16 | H161 | 104.7° | 23.5° |
| C18 | C15 | C16 | H162 | 11.8° | 96.2° |
| C15 | C18 | C19 | H191 | 179.8° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C14 | 0.8° | 0.0° |
| C19 | C20 | C21 | H211 | 179.2° | 180.0° |
| C20 | C19 | C18 | H181 | 179.8° | 180.0° |
| C16 | C15 | C14 | C21 | 179.6° | 178.6° |
| C16 | C15 | C14 | C06 | 1.3° | 2.5° |
| C15 | C16 | H161 | H162 | 114.3° | 119.6° |
| C15 | C16 | N17 | H1 | 177.7° | 160.7° |
| C16 | C15 | C18 | H181 | 0.1° | 1.0° |
| C15 | C14 | C21 | C20 | 1.1° | 0.8° |
| C15 | C14 | C21 | C06 | 178.4° | 179.2° |
| C15 | C14 | C06 | O07 | 178.4° | 173.0° |
| C15 | C14 | C06 | N08 | 55.6° | 67.1° |
| C15 | C14 | C21 | H211 | 178.9° | 179.2° |
| C14 | C15 | C16 | H161 | 74.8° | 156.8° |
| C14 | C15 | C16 | H162 | 168.7° | 83.5° |
| C14 | C15 | C18 | H181 | 179.6° | 179.3° |
| C20 | C21 | C14 | H211 | 180.0° | 180.0° |
| C20 | C21 | C14 | C06 | 179.4° | 178.4° |
| C21 | C20 | C19 | H191 | 179.6° | 179.7° |
| C21 | C14 | C06 | O07 | 0.0° | 6.0° |
| C21 | C14 | C06 | N08 | 126.0° | 113.9° |
| C14 | C21 | C20 | H201 | 179.2° | 179.9° |
| C14 | C06 | O07 | N08 | 127.2° | 114.1° |
| C14 | C06 | N08 | C12 | 102.5° | 87.8° |
| C14 | C06 | N08 | C09 | 51.1° | 92.4° |
| C06 | C14 | C21 | H211 | 0.6° | 1.6° |
| C14 | C06 | C05 | H052 | 21.0° | 47.2° |
| C14 | C06 | C05 | H051 | 141.1° | 171.3° |
| C14 | C06 | O07 | H071 | 57.0° | 71.8° |
| O07 | C06 | N08 | C12 | 128.7° | 152.1° |
| O07 | C06 | N08 | C09 | 77.7° | 27.7° |
| O07 | C06 | C05 | H052 | 105.1° | 83.5° |
| O07 | C06 | C05 | H051 | 15.0° | 40.6° |
| C06 | N08 | C12 | C09 | 155.2° | 179.8° |
| C06 | N08 | C12 | O13 | 174.1° | 167.0° |
| C06 | N08 | C09 | C11 | 59.5° | 119.9° |
| C06 | N08 | C09 | C10 | 131.4° | 171.4° |
| N08 | C06 | C05 | H052 | 139.6° | 157.4° |
| N08 | C06 | C05 | H051 | 100.3° | 78.5° |
| N08 | C06 | O07 | H071 | 70.2° | 174.1° |
| C06 | N08 | C09 | H091 | 84.0° | 25.7° |
| C12 | N08 | C09 | C11 | 147.3° | 59.8° |
| C12 | N08 | C09 | C10 | 75.4° | 8.8° |
| C12 | N08 | C09 | H091 | 69.2° | 154.6° |
| O13 | C12 | N08 | C09 | 18.9° | 13.2° |
| N08 | C09 | C11 | C10 | 107.5° | 107.5° |
| N08 | C09 | C11 | H091 | 144.0° | 144.9° |
| N08 | C09 | C10 | H091 | 145.0° | 145.0° |
| N08 | C09 | C10 | H102 | 2.3° | 0.0° |
| N08 | C09 | C10 | H101 | 144.3° | 145.0° |
| N08 | C09 | C11 | H111 | 143.7° | 0.0° |
| N08 | C09 | C11 | H112 | 1.3° | 145.0° |
| C11 | C09 | C10 | H091 | 108.3° | 107.5° |
| C09 | C11 | C10 | H111 | 108.8° | 107.5° |
| C09 | C11 | C10 | H112 | 108.8° | 107.5° |
| C11 | C09 | C10 | H102 | 109.0° | 107.5° |
| C11 | C09 | C10 | H101 | 109.0° | 107.5° |
| C09 | C11 | H111 | H112 | 146.1° | 145.7° |
| C09 | C10 | H102 | H101 | 145.7° | 145.7° |
| C11 | C10 | H102 | H101 | 145.8° | 145.7° |
| C10 | C11 | H111 | H112 | 146.0° | 145.7° |
| H102 | C10 | C09 | H091 | 142.7° | 145.0° |
| H102 | C10 | C11 | H111 | 142.2° | 0.0° |
| H102 | C10 | C11 | H112 | 0.2° | 145.0° |
| H101 | C10 | C09 | H091 | 0.7° | 0.0° |
| H101 | C10 | C11 | H111 | 0.2° | 145.0° |
| H101 | C10 | C11 | H112 | 142.2° | 0.0° |
| H201 | C20 | C21 | H211 | 0.8° | 0.1° |
| H201 | C20 | C19 | H191 | 0.4° | 0.3° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 63.9° | 180.0° |
| H013 | C01 | C02 | H021 | 56.2° | 60.0° |
| H012 | C01 | C02 | H021 | 176.1° | 59.9° |
| H021 | C02 | C03 | H031 | 63.9° | 174.9° |
| H021 | C02 | C03 | H032 | 56.1° | 65.1° |
| H021 | C02 | C03 | H033 | 176.0° | 54.9° |
| H031 | C03 | H032 | H033 | 120.0° | 120.1° |
| H091 | C09 | C11 | H111 | 0.3° | 145.0° |
| H091 | C09 | C11 | H112 | 142.7° | 0.1° |
| H161 | C16 | N17 | H1 | 60.6° | 40.4° |
| H162 | C16 | N17 | H1 | 55.9° | 79.2° |
| H181 | C18 | C19 | H191 | 0.2° | 0.0° |
