JRJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.47Å | 1.44Å | |
C02 | C03 | sing | 1.53Å | 1.49Å | |
C03 | C04 | sing | 1.53Å | 1.49Å | |
C04 | C05 | sing | 1.53Å | 1.49Å | |
C05 | N06 | sing | 1.46Å | 1.44Å | |
N06 | C07 | sing | 1.35Å | 1.37Å | Aromatic |
N06 | N25 | sing | 1.29Å | 1.31Å | Aromatic |
C07 | C08 | doub | 1.35Å | 1.46Å | Aromatic |
C08 | C09 | sing | 1.51Å | 1.50Å | |
C08 | N24 | sing | 1.34Å | 1.36Å | Aromatic |
C09 | C10 | sing | 1.53Å | 1.49Å | |
C10 | N11 | sing | 1.46Å | 1.43Å | |
N11 | N12 | sing | 1.29Å | 1.31Å | Aromatic |
N11 | N23 | sing | 1.29Å | 1.30Å | Aromatic |
N12 | C13 | doub | 1.32Å | 1.40Å | Aromatic |
C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
C13 | C22 | sing | 1.47Å | 1.42Å | Aromatic |
C14 | BR1 | sing | 1.89Å | 1.94Å | |
C14 | C16 | doub | 1.36Å | 1.41Å | Aromatic |
C16 | BR2 | sing | 1.89Å | 1.94Å | |
C16 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
C18 | BR3 | sing | 1.89Å | 1.94Å | |
C18 | C20 | doub | 1.36Å | 1.41Å | Aromatic |
C20 | BR4 | sing | 1.89Å | 1.94Å | |
C20 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
C22 | N23 | doub | 1.32Å | 1.40Å | Aromatic |
N24 | N25 | doub | 1.29Å | 1.31Å | Aromatic |
N01 | H011 | sing | 1.01Å | 1.00Å | |
N01 | H012 | sing | 1.01Å | 1.00Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C02 | H022 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C07 | H07 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | C03 | 117.9° | 109.5° |
C02 | N01 | H011 | 109.5° | 111.0° |
C02 | N01 | H012 | 109.5° | 110.9° |
N01 | C02 | H021 | 107.3° | 109.5° |
N01 | C02 | H022 | 107.3° | 109.5° |
C02 | C03 | C04 | 118.1° | 109.5° |
C03 | C02 | H021 | 107.3° | 109.5° |
C03 | C02 | H022 | 107.3° | 109.5° |
C02 | C03 | H031 | 107.3° | 109.5° |
C02 | C03 | H032 | 107.3° | 109.4° |
C03 | C04 | C05 | 117.4° | 109.5° |
C04 | C03 | H031 | 107.3° | 109.5° |
C04 | C03 | H032 | 107.2° | 109.4° |
C03 | C04 | H041 | 107.4° | 109.5° |
C03 | C04 | H042 | 107.4° | 109.4° |
C04 | C05 | N06 | 118.9° | 109.5° |
C05 | C04 | H041 | 107.5° | 109.5° |
C05 | C04 | H042 | 107.4° | 109.5° |
C04 | C05 | H051 | 107.1° | 109.5° |
C04 | C05 | H052 | 107.1° | 109.4° |
C05 | N06 | C07 | 126.5° | 125.9° |
C05 | N06 | N25 | 125.7° | 125.9° |
N06 | C05 | H051 | 107.0° | 109.5° |
N06 | C05 | H052 | 107.0° | 109.5° |
C07 | N06 | N25 | 107.8° | 108.3° |
N06 | C07 | C08 | 106.7° | 106.2° |
N06 | C07 | H07 | 126.6° | 126.9° |
N06 | N25 | N24 | 111.9° | 110.1° |
C07 | C08 | C09 | 128.6° | 126.7° |
C07 | C08 | N24 | 103.6° | 106.5° |
C08 | C07 | H07 | 126.6° | 127.0° |
C09 | C08 | N24 | 127.9° | 126.8° |
C08 | C09 | C10 | 118.8° | 109.5° |
C08 | C09 | H091 | 107.1° | 109.5° |
C08 | C09 | H092 | 107.1° | 109.5° |
C08 | N24 | N25 | 110.0° | 109.0° |
C09 | C10 | N11 | 117.6° | 109.5° |
C10 | C09 | H091 | 107.1° | 109.5° |
C10 | C09 | H092 | 107.1° | 109.4° |
C09 | C10 | H101 | 107.4° | 109.4° |
C09 | C10 | H102 | 107.4° | 109.4° |
C10 | N11 | N12 | 124.9° | 123.6° |
C10 | N11 | N23 | 123.0° | 123.6° |
N11 | C10 | H101 | 107.4° | 109.5° |
N11 | C10 | H102 | 107.4° | 109.5° |
N12 | N11 | N23 | 112.1° | 112.8° |
N11 | N12 | C13 | 108.3° | 108.8° |
N11 | N23 | C22 | 109.0° | 108.8° |
N12 | C13 | C14 | 135.0° | 136.4° |
N12 | C13 | C22 | 105.5° | 104.8° |
C14 | C13 | C22 | 119.5° | 118.8° |
C13 | C14 | BR1 | 119.8° | 120.3° |
C13 | C14 | C16 | 120.3° | 119.5° |
C13 | C22 | C20 | 120.3° | 118.7° |
C13 | C22 | N23 | 105.2° | 104.8° |
BR1 | C14 | C16 | 119.9° | 120.3° |
C14 | C16 | BR2 | 121.5° | 119.2° |
C14 | C16 | C18 | 119.7° | 121.7° |
BR2 | C16 | C18 | 118.7° | 119.2° |
C16 | C18 | BR3 | 118.6° | 119.2° |
C16 | C18 | C20 | 120.1° | 121.7° |
BR3 | C18 | C20 | 121.2° | 119.1° |
C18 | C20 | BR4 | 121.3° | 120.3° |
C18 | C20 | C22 | 120.0° | 119.5° |
BR4 | C20 | C22 | 118.7° | 120.2° |
C20 | C22 | N23 | 134.6° | 136.4° |
H011 | N01 | H012 | 109.5° | 111.0° |
H021 | C02 | H022 | 109.5° | 109.5° |
H031 | C03 | H032 | 109.5° | 109.5° |
H041 | C04 | H042 | 109.5° | 109.5° |
H051 | C05 | H052 | 109.5° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.5° |
H101 | C10 | H102 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | C03 | H021 | 121.2° | 120.0° |
N01 | C02 | C03 | H022 | 121.2° | 120.0° |
N01 | C02 | C03 | C04 | 165.9° | 180.0° |
C02 | N01 | H011 | H012 | 120.0° | 123.8° |
N01 | C02 | H021 | H022 | 116.2° | 120.0° |
N01 | C02 | C03 | H031 | 44.7° | 60.0° |
N01 | C02 | C03 | H032 | 72.9° | 60.0° |
C02 | C03 | C04 | H031 | 121.2° | 120.0° |
C02 | C03 | C04 | H032 | 121.2° | 120.0° |
C02 | C03 | C04 | C05 | 40.0° | 180.0° |
C03 | C02 | N01 | H011 | 180.0° | 56.1° |
C03 | C02 | N01 | H012 | 60.0° | 179.9° |
C03 | C02 | H021 | H022 | 116.2° | 120.0° |
C02 | C03 | H031 | H032 | 116.1° | 120.0° |
C02 | C03 | C04 | H041 | 161.1° | 59.9° |
C02 | C03 | C04 | H042 | 81.1° | 60.1° |
C03 | C04 | C05 | H041 | 121.1° | 120.1° |
C03 | C04 | C05 | H042 | 121.1° | 119.9° |
C03 | C04 | C05 | N06 | 177.8° | 180.0° |
C04 | C03 | C02 | H021 | 72.9° | 60.0° |
C04 | C03 | C02 | H022 | 44.7° | 60.1° |
C04 | C03 | H031 | H032 | 116.1° | 120.0° |
C03 | C04 | H041 | H042 | 116.4° | 120.0° |
C03 | C04 | C05 | H051 | 56.5° | 59.9° |
C03 | C04 | C05 | H052 | 60.9° | 60.0° |
C04 | C05 | N06 | H051 | 121.3° | 120.0° |
C04 | C05 | N06 | H052 | 121.3° | 120.0° |
C04 | C05 | N06 | C07 | 41.9° | 125.0° |
C04 | C05 | N06 | N25 | 138.4° | 55.3° |
C05 | C04 | C03 | H031 | 81.2° | 60.0° |
C05 | C04 | C03 | H032 | 161.2° | 60.0° |
C05 | C04 | H041 | H042 | 116.4° | 120.0° |
C04 | C05 | H051 | H052 | 115.7° | 120.0° |
C05 | N06 | C07 | N25 | 179.7° | 179.8° |
C05 | N06 | C07 | C08 | 179.8° | 180.0° |
C05 | N06 | N25 | N24 | 179.8° | 179.8° |
N06 | C05 | C04 | H041 | 61.1° | 59.9° |
N06 | C05 | C04 | H042 | 56.7° | 60.1° |
N06 | C05 | H051 | H052 | 115.7° | 120.0° |
C05 | N06 | C07 | H07 | 0.2° | 0.0° |
N06 | C07 | C08 | H07 | 180.0° | 179.9° |
N06 | C07 | C08 | C09 | 179.9° | 180.0° |
N06 | C07 | C08 | N24 | 0.1° | 0.0° |
C07 | N06 | N25 | N24 | 0.1° | 0.4° |
C07 | N06 | C05 | H051 | 163.3° | 5.0° |
C07 | N06 | C05 | H052 | 79.4° | 115.0° |
N25 | N06 | C07 | C08 | 0.1° | 0.3° |
N06 | N25 | N24 | C08 | 0.1° | 0.4° |
N25 | N06 | C05 | H051 | 17.1° | 175.3° |
N25 | N06 | C05 | H052 | 100.2° | 64.7° |
N25 | N06 | C07 | H07 | 179.9° | 179.8° |
C07 | C08 | C09 | N24 | 179.8° | 179.9° |
C07 | C08 | C09 | C10 | 72.0° | 125.0° |
C07 | C08 | N24 | N25 | 0.0° | 0.2° |
C07 | C08 | C09 | H091 | 166.7° | 115.0° |
C07 | C08 | C09 | H092 | 49.3° | 5.0° |
C08 | C09 | C10 | H091 | 121.3° | 120.1° |
C08 | C09 | C10 | H092 | 121.3° | 120.0° |
C08 | C09 | C10 | N11 | 81.7° | 180.0° |
C09 | C08 | N24 | N25 | 179.8° | 179.7° |
C09 | C08 | C07 | H07 | 0.1° | 0.1° |
C08 | C09 | H091 | H092 | 115.8° | 120.0° |
C08 | C09 | C10 | H101 | 39.5° | 60.0° |
C08 | C09 | C10 | H102 | 157.1° | 60.0° |
N24 | C08 | C09 | C10 | 108.2° | 55.0° |
N24 | C08 | C07 | H07 | 179.9° | 180.0° |
N24 | C08 | C09 | H091 | 13.1° | 65.0° |
N24 | C08 | C09 | H092 | 130.5° | 174.9° |
C09 | C10 | N11 | H101 | 121.2° | 120.0° |
C09 | C10 | N11 | H102 | 121.2° | 120.0° |
C09 | C10 | N11 | N12 | 128.1° | 90.1° |
C09 | C10 | N11 | N23 | 52.1° | 90.3° |
C10 | C09 | H091 | H092 | 115.7° | 119.9° |
C09 | C10 | H101 | H102 | 116.3° | 119.9° |
C10 | N11 | N12 | N23 | 179.8° | 179.6° |
C10 | N11 | N12 | C13 | 179.9° | 179.9° |
C10 | N11 | N23 | C22 | 179.9° | 179.9° |
N11 | C10 | C09 | H091 | 157.0° | 60.0° |
N11 | C10 | C09 | H092 | 39.6° | 60.0° |
N11 | C10 | H101 | H102 | 116.3° | 120.1° |
N11 | N12 | C13 | C14 | 179.9° | 180.0° |
N11 | N12 | C13 | C22 | 0.0° | 0.0° |
N12 | N11 | N23 | C22 | 0.1° | 0.5° |
N12 | N11 | C10 | H101 | 110.7° | 29.9° |
N12 | N11 | C10 | H102 | 6.9° | 149.9° |
N23 | N11 | N12 | C13 | 0.0° | 0.3° |
N11 | N23 | C22 | C13 | 0.1° | 0.5° |
N11 | N23 | C22 | C20 | 180.0° | 179.9° |
N23 | N11 | C10 | H101 | 69.1° | 149.7° |
N23 | N11 | C10 | H102 | 173.3° | 29.6° |
N12 | C13 | C14 | C22 | 179.9° | 179.9° |
N12 | C13 | C14 | BR1 | 0.2° | 0.0° |
N12 | C13 | C14 | C16 | 180.0° | 179.9° |
N12 | C13 | C22 | C20 | 180.0° | 180.0° |
N12 | C13 | C22 | N23 | 0.1° | 0.3° |
C13 | C14 | BR1 | C16 | 179.8° | 180.0° |
C13 | C14 | C16 | BR2 | 179.9° | 180.0° |
C13 | C14 | C16 | C18 | 0.1° | 0.0° |
C14 | C13 | C22 | C20 | 0.1° | 0.1° |
C14 | C13 | C22 | N23 | 180.0° | 179.8° |
C22 | C13 | C14 | BR1 | 179.9° | 179.9° |
C22 | C13 | C14 | C16 | 0.1° | 0.0° |
C13 | C22 | C20 | C18 | 0.0° | 0.1° |
C13 | C22 | C20 | BR4 | 180.0° | 179.9° |
C13 | C22 | C20 | N23 | 179.9° | 179.6° |
BR1 | C14 | C16 | BR2 | 0.2° | 0.1° |
BR1 | C14 | C16 | C18 | 179.9° | 180.0° |
C14 | C16 | BR2 | C18 | 180.0° | 179.9° |
C14 | C16 | C18 | BR3 | 179.9° | 180.0° |
C14 | C16 | C18 | C20 | 0.0° | 0.0° |
BR2 | C16 | C18 | BR3 | 0.0° | 0.0° |
BR2 | C16 | C18 | C20 | 180.0° | 179.9° |
C16 | C18 | BR3 | C20 | 180.0° | 180.0° |
C16 | C18 | C20 | BR4 | 180.0° | 179.9° |
C16 | C18 | C20 | C22 | 0.0° | 0.0° |
BR3 | C18 | C20 | BR4 | 0.0° | 0.1° |
BR3 | C18 | C20 | C22 | 180.0° | 180.0° |
C18 | C20 | BR4 | C22 | 180.0° | 180.0° |
C18 | C20 | C22 | N23 | 179.9° | 179.6° |
BR4 | C20 | C22 | N23 | 0.1° | 0.3° |
H011 | N01 | C02 | H021 | 58.8° | 176.1° |
H011 | N01 | C02 | H022 | 58.8° | 63.9° |
H012 | N01 | C02 | H021 | 61.2° | 60.0° |
H012 | N01 | C02 | H022 | 178.8° | 60.0° |
H021 | C02 | C03 | H031 | 165.9° | 180.0° |
H021 | C02 | C03 | H032 | 48.3° | 60.0° |
H022 | C02 | C03 | H031 | 76.5° | 60.0° |
H022 | C02 | C03 | H032 | 165.9° | 180.0° |
H031 | C03 | C04 | H041 | 39.9° | 180.0° |
H031 | C03 | C04 | H042 | 157.6° | 60.0° |
H032 | C03 | C04 | H041 | 77.7° | 60.0° |
H032 | C03 | C04 | H042 | 40.1° | 180.0° |
H041 | C04 | C05 | H051 | 177.6° | 180.0° |
H041 | C04 | C05 | H052 | 60.2° | 60.0° |
H042 | C04 | C05 | H051 | 64.6° | 60.0° |
H042 | C04 | C05 | H052 | 178.0° | 180.0° |
H091 | C09 | C10 | H101 | 81.9° | 180.0° |
H091 | C09 | C10 | H102 | 35.8° | 60.1° |
H092 | C09 | C10 | H101 | 160.8° | 60.0° |
H092 | C09 | C10 | H102 | 81.5° | 180.0° |