JOG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O09 | C08 | sing | 1.43Å | 1.34Å | |
C08 | C07 | sing | 1.52Å | 1.52Å | |
C08 | C10 | sing | 1.52Å | 1.50Å | |
C07 | C02 | sing | 1.52Å | 1.51Å | |
C07 | C06 | sing | 1.53Å | 1.49Å | |
O01 | C02 | sing | 1.43Å | 1.40Å | |
C02 | C03 | sing | 1.52Å | 1.48Å | |
C06 | C05 | sing | 1.53Å | 1.52Å | |
C10 | N11 | sing | 1.46Å | 1.38Å | |
C03 | C04 | sing | 1.53Å | 1.44Å | |
N11 | C05 | sing | 1.47Å | 1.50Å | |
N11 | C12 | sing | 1.36Å | 1.39Å | |
C05 | C04 | sing | 1.53Å | 1.45Å | |
C16 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
N14 | C12 | sing | 1.35Å | 1.42Å | |
N14 | C15 | sing | 1.40Å | 1.38Å | |
C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
C12 | O13 | doub | 1.22Å | 1.17Å | |
C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.11Å | 1.10Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
O01 | H011 | sing | 0.97Å | 0.95Å | |
C02 | H021 | sing | 1.10Å | 1.10Å | |
C03 | H032 | sing | 1.10Å | 1.10Å | |
C03 | H031 | sing | 1.08Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.10Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.10Å | 1.10Å | |
C08 | H081 | sing | 1.10Å | 1.10Å | |
O09 | H091 | sing | 0.97Å | 0.95Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
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) |
O09 | C08 | C07 | 106.6° | 109.2° |
O09 | C08 | C10 | 107.5° | 109.3° |
O09 | C08 | H081 | 112.6° | 107.8° |
C08 | O09 | H091 | 109.5° | 114.0° |
C07 | C08 | C10 | 110.4° | 112.5° |
C08 | C07 | C02 | 109.3° | 112.4° |
C08 | C07 | C06 | 105.6° | 110.1° |
C08 | C07 | H071 | 109.5° | 108.0° |
C07 | C08 | H081 | 109.7° | 109.0° |
C08 | C10 | N11 | 111.2° | 112.5° |
C08 | C10 | H101 | 109.0° | 110.8° |
C08 | C10 | H102 | 109.0° | 108.0° |
C10 | C08 | H081 | 110.0° | 109.0° |
C02 | C07 | C06 | 112.7° | 110.4° |
C07 | C02 | O01 | 109.8° | 109.5° |
C07 | C02 | C03 | 114.5° | 112.4° |
C07 | C02 | H021 | 108.9° | 108.8° |
C02 | C07 | H071 | 109.6° | 108.1° |
C07 | C06 | C05 | 110.6° | 108.0° |
C07 | C06 | H061 | 109.2° | 109.6° |
C07 | C06 | H062 | 109.2° | 109.8° |
C06 | C07 | H071 | 110.0° | 107.7° |
O01 | C02 | C03 | 103.6° | 109.3° |
C02 | O01 | H011 | 109.5° | 114.0° |
O01 | C02 | H021 | 110.6° | 108.0° |
C02 | C03 | C04 | 118.4° | 111.6° |
C03 | C02 | H021 | 109.4° | 108.7° |
C02 | C03 | H032 | 107.2° | 108.1° |
C02 | C03 | H031 | 107.2° | 111.0° |
C06 | C05 | N11 | 105.7° | 109.2° |
C06 | C05 | C04 | 105.5° | 108.9° |
C06 | C05 | H051 | 108.9° | 109.3° |
C05 | C06 | H061 | 109.2° | 109.7° |
C05 | C06 | H062 | 109.2° | 109.9° |
C10 | N11 | C05 | 117.1° | 121.5° |
C10 | N11 | C12 | 128.8° | 119.3° |
N11 | C10 | H101 | 109.0° | 111.1° |
N11 | C10 | H102 | 109.0° | 107.9° |
C03 | C04 | C05 | 114.9° | 110.9° |
C04 | C03 | H032 | 107.2° | 108.0° |
C04 | C03 | H031 | 107.2° | 110.9° |
C03 | C04 | H041 | 108.1° | 109.4° |
C03 | C04 | H042 | 108.1° | 109.4° |
C05 | N11 | C12 | 113.3° | 119.2° |
N11 | C05 | C04 | 117.4° | 110.4° |
N11 | C05 | H051 | 109.2° | 109.5° |
N11 | C12 | N14 | 112.2° | 120.0° |
N11 | C12 | O13 | 124.0° | 120.0° |
C05 | C04 | H041 | 108.1° | 109.3° |
C05 | C04 | H042 | 108.1° | 109.4° |
C04 | C05 | H051 | 109.8° | 109.5° |
C17 | C16 | C15 | 121.8° | 119.9° |
C16 | C17 | C18 | 121.6° | 120.1° |
C16 | C17 | H171 | 119.2° | 119.9° |
C17 | C16 | H161 | 119.1° | 120.1° |
C16 | C15 | N14 | 120.8° | 120.1° |
C16 | C15 | C20 | 116.1° | 119.9° |
C15 | C16 | H161 | 119.1° | 120.0° |
C12 | N14 | C15 | 123.1° | 120.0° |
N14 | C12 | O13 | 123.7° | 120.0° |
C12 | N14 | H141 | 118.5° | 120.0° |
N14 | C15 | C20 | 123.1° | 120.1° |
C15 | N14 | H141 | 118.5° | 120.0° |
C17 | C18 | C19 | 117.5° | 120.2° |
C18 | C17 | H171 | 119.2° | 120.0° |
C17 | C18 | H181 | 121.3° | 119.9° |
C15 | C20 | C19 | 121.2° | 119.9° |
C15 | C20 | H201 | 119.4° | 120.0° |
C18 | C19 | C20 | 121.9° | 120.1° |
C19 | C18 | H181 | 121.2° | 120.0° |
C18 | C19 | H191 | 119.1° | 120.0° |
C19 | C20 | H201 | 119.4° | 120.1° |
C20 | C19 | H191 | 119.1° | 119.9° |
H101 | C10 | H102 | 109.5° | 106.3° |
H032 | C03 | H031 | 109.5° | 107.0° |
H041 | C04 | H042 | 109.5° | 108.4° |
H061 | C06 | H062 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O09 | C08 | C07 | C10 | 116.5° | 121.5° |
O09 | C08 | C07 | H081 | 122.1° | 117.6° |
O09 | C08 | C10 | H081 | 122.9° | 117.6° |
O09 | C08 | C07 | C02 | 177.5° | 170.6° |
O09 | C08 | C07 | C06 | 56.0° | 65.8° |
O09 | C08 | C10 | N11 | 60.6° | 80.4° |
O09 | C08 | C10 | H101 | 179.2° | 154.6° |
O09 | C08 | C10 | H102 | 59.7° | 38.5° |
O09 | C08 | C07 | H071 | 62.4° | 51.5° |
C07 | C08 | C10 | H081 | 121.2° | 120.9° |
C08 | C07 | C02 | C06 | 117.1° | 123.4° |
C08 | C07 | C02 | H071 | 120.1° | 119.1° |
C08 | C07 | C06 | H071 | 118.0° | 117.6° |
C08 | C07 | C02 | O01 | 33.6° | 53.4° |
C08 | C07 | C02 | C03 | 82.4° | 68.2° |
C08 | C07 | C06 | C05 | 64.8° | 63.8° |
C07 | C08 | C10 | N11 | 55.3° | 41.1° |
C07 | C08 | C10 | H101 | 64.9° | 83.9° |
C07 | C08 | C10 | H102 | 175.6° | 160.0° |
C08 | C07 | C02 | H021 | 154.8° | 171.3° |
C08 | C07 | C06 | H061 | 55.4° | 176.7° |
C08 | C07 | C06 | H062 | 175.0° | 56.1° |
C07 | C08 | O09 | H091 | 180.0° | 180.0° |
C10 | C08 | C07 | C02 | 61.0° | 67.9° |
C10 | C08 | C07 | C06 | 60.5° | 55.7° |
C08 | C10 | N11 | H101 | 120.3° | 124.8° |
C08 | C10 | N11 | H102 | 120.3° | 119.1° |
C08 | C10 | N11 | C05 | 53.7° | 39.2° |
C08 | C10 | N11 | C12 | 115.2° | 140.8° |
C08 | C10 | H101 | H102 | 119.2° | 117.1° |
C10 | C08 | C07 | H071 | 178.9° | 173.0° |
C10 | C08 | O09 | H091 | 61.6° | 56.6° |
C02 | C07 | C06 | H071 | 122.7° | 117.8° |
C07 | C02 | O01 | C03 | 122.7° | 123.5° |
C07 | C02 | O01 | H021 | 120.3° | 118.3° |
C07 | C02 | C03 | H021 | 122.5° | 120.5° |
C02 | C07 | C06 | C05 | 54.5° | 60.9° |
C07 | C02 | C03 | C04 | 28.6° | 51.0° |
C07 | C02 | O01 | H011 | 180.0° | 176.5° |
C07 | C02 | C03 | H032 | 149.9° | 169.6° |
C07 | C02 | C03 | H031 | 92.7° | 73.3° |
C02 | C07 | C06 | H061 | 174.7° | 58.6° |
C02 | C07 | C06 | H062 | 65.7° | 179.2° |
C02 | C07 | C08 | H081 | 60.4° | 53.1° |
C06 | C07 | C02 | O01 | 150.7° | 176.8° |
C06 | C07 | C02 | C03 | 34.7° | 55.1° |
C07 | C06 | C05 | H061 | 120.2° | 119.4° |
C07 | C06 | C05 | H062 | 120.2° | 119.8° |
C07 | C06 | C05 | N11 | 59.7° | 57.2° |
C07 | C06 | C05 | C04 | 65.3° | 63.5° |
C06 | C07 | C02 | H021 | 88.1° | 65.3° |
C07 | C06 | C05 | H051 | 176.9° | 177.0° |
C07 | C06 | H061 | H062 | 119.5° | 120.7° |
C06 | C07 | C08 | H081 | 178.1° | 176.6° |
O01 | C02 | C03 | H021 | 117.9° | 117.7° |
O01 | C02 | C03 | C04 | 148.2° | 172.8° |
O01 | C02 | C03 | H032 | 90.6° | 68.6° |
O01 | C02 | C03 | H031 | 26.9° | 48.5° |
O01 | C02 | C07 | H071 | 86.5° | 65.7° |
C02 | C03 | C04 | H032 | 121.3° | 118.7° |
C02 | C03 | C04 | H031 | 121.3° | 124.3° |
C02 | C03 | C04 | C05 | 43.0° | 53.5° |
C03 | C02 | O01 | H011 | 57.3° | 60.0° |
C02 | C03 | H032 | H031 | 115.9° | 119.7° |
C02 | C03 | C04 | H041 | 77.8° | 67.2° |
C02 | C03 | C04 | H042 | 163.8° | 174.2° |
C03 | C02 | C07 | H071 | 157.6° | 172.6° |
C06 | C05 | N11 | C10 | 54.7° | 47.7° |
C06 | C05 | C04 | C03 | 59.0° | 60.3° |
C06 | C05 | N11 | C04 | 117.3° | 119.8° |
C06 | C05 | N11 | H051 | 117.0° | 119.6° |
C06 | C05 | N11 | C12 | 115.9° | 132.3° |
C06 | C05 | C04 | H051 | 117.2° | 119.5° |
C06 | C05 | C04 | H041 | 61.8° | 60.4° |
C06 | C05 | C04 | H042 | 179.8° | 179.0° |
C05 | C06 | H061 | H062 | 119.5° | 120.9° |
C05 | C06 | C07 | H071 | 177.2° | 178.7° |
C10 | N11 | C05 | C12 | 170.6° | 179.9° |
C10 | N11 | C05 | C04 | 62.6° | 72.1° |
C10 | N11 | C12 | N14 | 6.7° | 3.6° |
C10 | N11 | C12 | O13 | 176.5° | 176.4° |
N11 | C10 | H101 | H102 | 119.2° | 117.1° |
C10 | N11 | C05 | H051 | 171.7° | 167.3° |
N11 | C10 | C08 | H081 | 176.5° | 162.0° |
C03 | C04 | C05 | N11 | 58.3° | 59.6° |
C03 | C04 | C05 | H041 | 120.8° | 120.7° |
C03 | C04 | C05 | H042 | 120.8° | 120.8° |
C04 | C03 | C02 | H021 | 94.0° | 69.5° |
C04 | C03 | H032 | H031 | 116.0° | 119.4° |
C03 | C04 | H041 | H042 | 117.5° | 119.2° |
C03 | C04 | C05 | H051 | 176.2° | 179.7° |
N11 | C05 | C04 | H051 | 125.5° | 120.6° |
C05 | N11 | C12 | N14 | 175.9° | 176.4° |
C05 | N11 | C12 | O13 | 7.3° | 3.7° |
C05 | N11 | C10 | H101 | 66.5° | 85.7° |
C05 | N11 | C10 | H102 | 174.0° | 158.2° |
N11 | C05 | C04 | H041 | 179.1° | 179.7° |
N11 | C05 | C04 | H042 | 62.5° | 61.1° |
N11 | C05 | C06 | H061 | 60.5° | 176.7° |
N11 | C05 | C06 | H062 | 179.9° | 62.6° |
C12 | N11 | C05 | C04 | 126.8° | 108.0° |
N11 | C12 | N14 | O13 | 176.8° | 180.0° |
N11 | C12 | N14 | C15 | 179.1° | 170.4° |
C12 | N11 | C10 | H101 | 124.6° | 94.4° |
C12 | N11 | C10 | H102 | 5.1° | 21.7° |
C12 | N11 | C05 | H051 | 1.1° | 12.6° |
N11 | C12 | N14 | H141 | 0.9° | 9.6° |
C05 | C04 | C03 | H032 | 164.2° | 172.1° |
C05 | C04 | C03 | H031 | 78.3° | 70.9° |
C05 | C04 | H041 | H042 | 117.5° | 119.2° |
C04 | C05 | C06 | H061 | 174.5° | 56.0° |
C04 | C05 | C06 | H062 | 54.8° | 176.8° |
C17 | C16 | C15 | H161 | 180.0° | 180.0° |
C17 | C16 | C15 | N14 | 179.9° | 179.7° |
C16 | C17 | C18 | H171 | 180.0° | 179.3° |
C17 | C16 | C15 | C20 | 1.3° | 0.1° |
C16 | C17 | C18 | C19 | 0.3° | 0.8° |
C16 | C17 | C18 | H181 | 179.6° | 179.3° |
C16 | C15 | N14 | C12 | 117.6° | 28.0° |
C16 | C15 | N14 | C20 | 178.7° | 179.8° |
C15 | C16 | C17 | C18 | 0.6° | 0.5° |
C16 | C15 | C20 | C19 | 1.8° | 0.1° |
C15 | C16 | C17 | H171 | 179.4° | 179.8° |
C16 | C15 | C20 | H201 | 178.2° | 179.7° |
C16 | C15 | N14 | H141 | 62.4° | 152.0° |
C12 | N14 | C15 | H141 | 180.0° | 180.0° |
C12 | N14 | C15 | C20 | 61.1° | 151.8° |
C15 | N14 | C12 | O13 | 2.2° | 9.6° |
N14 | C15 | C20 | C19 | 179.4° | 179.9° |
N14 | C15 | C20 | H201 | 0.5° | 0.1° |
N14 | C15 | C16 | H161 | 0.0° | 0.3° |
C17 | C18 | C19 | H181 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.9° | 0.5° |
C18 | C17 | C16 | H161 | 179.4° | 179.5° |
C17 | C18 | C19 | H191 | 179.1° | 179.5° |
O13 | C12 | N14 | H141 | 177.8° | 170.5° |
C15 | C20 | C19 | C18 | 1.7° | 0.1° |
C15 | C20 | C19 | H201 | 180.0° | 179.9° |
C20 | C15 | N14 | H141 | 118.9° | 28.2° |
C20 | C15 | C16 | H161 | 178.7° | 179.9° |
C15 | C20 | C19 | H191 | 178.3° | 180.0° |
C18 | C19 | C20 | H191 | 180.0° | 179.9° |
C19 | C18 | C17 | H171 | 179.7° | 180.0° |
C18 | C19 | C20 | H201 | 178.3° | 179.9° |
C20 | C19 | C18 | H181 | 179.1° | 179.5° |
H101 | C10 | C08 | H081 | 56.2° | 37.0° |
H102 | C10 | C08 | H081 | 63.2° | 79.1° |
H171 | C17 | C16 | H161 | 0.5° | 0.2° |
H171 | C17 | C18 | H181 | 0.3° | 0.0° |
H201 | C20 | C19 | H191 | 1.7° | 0.1° |
H011 | O01 | C02 | H021 | 59.7° | 58.1° |
H021 | C02 | C03 | H032 | 27.3° | 49.1° |
H021 | C02 | C03 | H031 | 144.7° | 166.2° |
H021 | C02 | C07 | H071 | 34.8° | 52.2° |
H032 | C03 | C04 | H041 | 43.5° | 51.5° |
H032 | C03 | C04 | H042 | 75.0° | 67.1° |
H031 | C03 | C04 | H041 | 160.9° | 168.5° |
H031 | C03 | C04 | H042 | 42.5° | 49.9° |
H041 | C04 | C05 | H051 | 55.4° | 59.1° |
H042 | C04 | C05 | H051 | 63.0° | 59.5° |
H051 | C05 | C06 | H061 | 56.7° | 63.6° |
H051 | C05 | C06 | H062 | 63.0° | 57.2° |
H061 | C06 | C07 | H071 | 62.7° | 59.2° |
H062 | C06 | C07 | H071 | 57.0° | 61.5° |
H071 | C07 | C08 | H081 | 59.8° | 66.1° |
H081 | C08 | O09 | H091 | 59.7° | 61.7° |
H181 | C18 | C19 | H191 | 0.9° | 0.5° |