T0J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | N01 | sing | 1.35Å | 1.46Å | |
O03 | C02 | doub | 1.21Å | 1.18Å | |
C04 | C02 | sing | 1.51Å | 1.54Å | |
C05 | C04 | sing | 1.53Å | 1.48Å | |
C06 | C05 | sing | 1.53Å | 1.53Å | |
N07 | C06 | sing | 1.47Å | 1.52Å | |
C09 | C08 | sing | 1.53Å | 1.52Å | |
C08 | N07 | sing | 1.47Å | 1.50Å | |
C10 | N07 | sing | 1.35Å | 1.46Å | |
O11 | C10 | doub | 1.22Å | 1.19Å | |
N12 | C10 | sing | 1.35Å | 1.45Å | |
C13 | N12 | sing | 1.40Å | 1.45Å | |
C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C09 | sing | 1.53Å | 1.47Å | |
C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
N12 | H121 | sing | 0.97Å | 1.00Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
N01 | H012 | sing | 0.97Å | 1.00Å | |
N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | O03 | 118.1° | 120.0° |
N01 | C02 | C04 | 123.8° | 120.0° |
C02 | N01 | H012 | 120.0° | 120.0° |
C02 | N01 | H011 | 120.0° | 120.0° |
O03 | C02 | C04 | 118.1° | 120.0° |
C02 | C04 | C05 | 114.3° | 109.5° |
C02 | C04 | C09 | 113.8° | 109.5° |
C02 | C04 | H041 | 106.6° | 109.4° |
C04 | C05 | C06 | 111.0° | 109.3° |
C05 | C04 | C09 | 107.1° | 109.6° |
C05 | C04 | H041 | 107.2° | 109.4° |
C04 | C05 | H052 | 109.1° | 109.5° |
C04 | C05 | H051 | 109.1° | 109.5° |
C05 | C06 | N07 | 117.8° | 108.8° |
C06 | C05 | H052 | 109.1° | 109.5° |
C06 | C05 | H051 | 109.1° | 109.5° |
C05 | C06 | H062 | 107.4° | 109.6° |
C05 | C06 | H061 | 107.4° | 109.6° |
C06 | N07 | C08 | 116.4° | 118.7° |
C06 | N07 | C10 | 126.0° | 120.6° |
N07 | C06 | H062 | 107.3° | 109.6° |
N07 | C06 | H061 | 107.3° | 109.7° |
C09 | C08 | N07 | 115.8° | 108.8° |
C08 | C09 | C04 | 105.6° | 109.3° |
C09 | C08 | H081 | 107.9° | 109.6° |
C09 | C08 | H082 | 107.8° | 109.7° |
C08 | C09 | H092 | 110.4° | 109.5° |
C08 | C09 | H091 | 110.4° | 109.5° |
C08 | N07 | C10 | 117.6° | 120.6° |
N07 | C08 | H081 | 107.9° | 109.6° |
N07 | C08 | H082 | 107.9° | 109.6° |
N07 | C10 | O11 | 119.3° | 120.0° |
N07 | C10 | N12 | 121.4° | 120.0° |
O11 | C10 | N12 | 119.2° | 120.0° |
C10 | N12 | C13 | 121.4° | 120.0° |
C10 | N12 | H121 | 119.3° | 120.0° |
N12 | C13 | C14 | 118.1° | 120.0° |
N12 | C13 | C18 | 121.5° | 120.1° |
C13 | N12 | H121 | 119.3° | 120.0° |
C13 | C14 | C15 | 120.0° | 119.9° |
C14 | C13 | C18 | 120.3° | 119.9° |
C13 | C14 | H141 | 120.0° | 120.0° |
C14 | C15 | C16 | 119.9° | 120.1° |
C14 | C15 | H151 | 120.1° | 119.9° |
C15 | C14 | H141 | 120.0° | 120.1° |
C15 | C16 | C17 | 120.1° | 120.2° |
C16 | C15 | H151 | 120.0° | 120.0° |
C15 | C16 | H161 | 120.0° | 119.9° |
C16 | C17 | C18 | 119.9° | 120.0° |
C16 | C17 | H171 | 120.0° | 120.0° |
C17 | C16 | H161 | 119.9° | 119.9° |
C17 | C18 | C13 | 119.8° | 119.9° |
C18 | C17 | H171 | 120.1° | 120.0° |
C17 | C18 | H181 | 120.1° | 120.0° |
C09 | C04 | H041 | 107.4° | 109.5° |
C04 | C09 | H092 | 110.4° | 109.5° |
C04 | C09 | H091 | 110.4° | 109.5° |
C13 | C18 | H181 | 120.1° | 120.0° |
H052 | C05 | H051 | 109.5° | 109.5° |
H062 | C06 | H061 | 109.5° | 109.5° |
H081 | C08 | H082 | 109.4° | 109.5° |
H092 | C09 | H091 | 109.5° | 109.5° |
H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | O03 | C04 | 178.0° | 180.0° |
N01 | C02 | C04 | C05 | 117.1° | 59.9° |
N01 | C02 | C04 | C09 | 6.5° | 180.0° |
N01 | C02 | C04 | H041 | 124.6° | 60.0° |
C02 | N01 | H012 | H011 | 179.9° | 179.9° |
O03 | C02 | C04 | C05 | 65.0° | 120.1° |
O03 | C02 | C04 | C09 | 171.4° | 0.0° |
O03 | C02 | C04 | H041 | 53.2° | 120.0° |
O03 | C02 | N01 | H012 | 0.0° | 180.0° |
O03 | C02 | N01 | H011 | 180.0° | 0.1° |
C02 | C04 | C05 | C09 | 127.1° | 120.1° |
C02 | C04 | C05 | H041 | 117.9° | 119.9° |
C02 | C04 | C05 | C06 | 169.5° | 178.6° |
C02 | C04 | C09 | C08 | 157.1° | 178.6° |
C02 | C04 | C09 | H041 | 117.7° | 120.0° |
C02 | C04 | C05 | H052 | 70.3° | 61.5° |
C02 | C04 | C05 | H051 | 49.2° | 58.6° |
C02 | C04 | C09 | H092 | 83.5° | 58.6° |
C02 | C04 | C09 | H091 | 37.7° | 61.4° |
C04 | C02 | N01 | H012 | 177.9° | 0.0° |
C04 | C02 | N01 | H011 | 2.2° | 180.0° |
C04 | C05 | C06 | H052 | 120.2° | 119.9° |
C04 | C05 | C06 | H051 | 120.2° | 119.9° |
C04 | C05 | C06 | N07 | 28.2° | 54.6° |
C05 | C04 | C09 | C08 | 75.6° | 61.3° |
C05 | C04 | C09 | H041 | 114.9° | 120.0° |
C04 | C05 | H052 | H051 | 119.3° | 120.1° |
C04 | C05 | C06 | H062 | 149.4° | 174.4° |
C04 | C05 | C06 | H061 | 92.9° | 65.3° |
C05 | C04 | C09 | H092 | 43.8° | 178.7° |
C05 | C04 | C09 | H091 | 165.1° | 58.6° |
C05 | C06 | N07 | H062 | 121.2° | 119.8° |
C05 | C06 | N07 | H061 | 121.2° | 119.9° |
C05 | C06 | N07 | C08 | 7.0° | 53.6° |
C05 | C06 | N07 | C10 | 174.1° | 126.3° |
C06 | C05 | C04 | C09 | 63.4° | 61.4° |
C06 | C05 | C04 | H041 | 51.6° | 58.7° |
C06 | C05 | H052 | H051 | 119.3° | 120.1° |
C05 | C06 | H062 | H061 | 116.2° | 120.3° |
C06 | N07 | C08 | C09 | 19.8° | 53.6° |
C06 | N07 | C08 | C10 | 179.0° | 179.9° |
C06 | N07 | C10 | O11 | 179.2° | 175.3° |
C06 | N07 | C10 | N12 | 1.5° | 5.0° |
N07 | C06 | C05 | H052 | 92.0° | 65.3° |
N07 | C06 | C05 | H051 | 148.5° | 174.6° |
N07 | C06 | H062 | H061 | 116.2° | 120.4° |
C06 | N07 | C08 | H081 | 101.2° | 66.2° |
C06 | N07 | C08 | H082 | 140.7° | 173.5° |
C09 | C08 | N07 | H081 | 121.0° | 119.8° |
C09 | C08 | N07 | H082 | 120.9° | 119.9° |
C09 | C08 | N07 | C10 | 161.2° | 126.4° |
C08 | C09 | C04 | H092 | 119.4° | 120.0° |
C08 | C09 | C04 | H091 | 119.4° | 119.9° |
C08 | C09 | C04 | H041 | 39.3° | 58.7° |
C09 | C08 | H081 | H082 | 117.1° | 120.4° |
C08 | C09 | H092 | H091 | 121.8° | 120.1° |
C08 | N07 | C10 | O11 | 0.3° | 4.8° |
C08 | N07 | C10 | N12 | 179.6° | 174.9° |
N07 | C08 | C09 | C04 | 53.2° | 54.6° |
C08 | N07 | C06 | H062 | 128.2° | 173.4° |
C08 | N07 | C06 | H061 | 114.2° | 66.3° |
N07 | C08 | H081 | H082 | 117.1° | 120.3° |
N07 | C08 | C09 | H092 | 66.2° | 174.6° |
N07 | C08 | C09 | H091 | 172.6° | 65.3° |
N07 | C10 | O11 | N12 | 179.3° | 179.7° |
N07 | C10 | N12 | C13 | 179.6° | 174.3° |
N07 | C10 | N12 | H121 | 0.4° | 5.7° |
C10 | N07 | C06 | H062 | 52.9° | 6.5° |
C10 | N07 | C06 | H061 | 64.7° | 113.8° |
C10 | N07 | C08 | H081 | 77.8° | 113.8° |
C10 | N07 | C08 | H082 | 40.3° | 6.4° |
O11 | C10 | N12 | C13 | 0.3° | 5.4° |
O11 | C10 | N12 | H121 | 179.7° | 174.6° |
C10 | N12 | C13 | H121 | 180.0° | 179.9° |
C10 | N12 | C13 | C14 | 123.0° | 33.3° |
C10 | N12 | C13 | C18 | 57.6° | 147.0° |
N12 | C13 | C14 | C18 | 179.3° | 179.7° |
N12 | C13 | C14 | C15 | 179.4° | 180.0° |
N12 | C13 | C18 | C17 | 179.4° | 180.0° |
N12 | C13 | C14 | H141 | 0.6° | 0.0° |
N12 | C13 | C18 | H181 | 0.6° | 0.0° |
C13 | C14 | C15 | H141 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.0° |
C14 | C13 | C18 | C17 | 0.1° | 0.3° |
C14 | C13 | N12 | H121 | 57.0° | 146.8° |
C13 | C14 | C15 | H151 | 179.9° | 180.0° |
C14 | C13 | C18 | H181 | 180.0° | 179.7° |
C14 | C15 | C16 | H151 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.2° |
C15 | C14 | C13 | C18 | 0.1° | 0.3° |
C14 | C15 | C16 | H161 | 180.0° | 179.7° |
C15 | C16 | C17 | H161 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.2° |
C15 | C16 | C17 | H171 | 180.0° | 180.0° |
C16 | C15 | C14 | H141 | 179.9° | 180.0° |
C16 | C17 | C18 | H171 | 180.0° | 179.8° |
C16 | C17 | C18 | C13 | 0.0° | 0.0° |
C17 | C16 | C15 | H151 | 179.9° | 179.8° |
C16 | C17 | C18 | H181 | 180.0° | 180.0° |
C17 | C18 | C13 | H181 | 180.0° | 180.0° |
C18 | C17 | C16 | H161 | 180.0° | 179.7° |
C09 | C04 | C05 | H052 | 56.8° | 58.6° |
C09 | C04 | C05 | H051 | 176.4° | 178.7° |
C04 | C09 | C08 | H081 | 67.7° | 65.2° |
C04 | C09 | C08 | H082 | 174.1° | 174.5° |
C04 | C09 | H092 | H091 | 121.8° | 120.1° |
C18 | C13 | N12 | H121 | 122.4° | 32.9° |
C13 | C18 | C17 | H171 | 180.0° | 179.8° |
C18 | C13 | C14 | H141 | 179.9° | 179.7° |
H151 | C15 | C14 | H141 | 0.1° | 0.0° |
H151 | C15 | C16 | H161 | 0.0° | 0.3° |
H171 | C17 | C16 | H161 | 0.0° | 0.0° |
H171 | C17 | C18 | H181 | 0.0° | 0.2° |
H041 | C04 | C05 | H052 | 171.8° | 178.6° |
H041 | C04 | C05 | H051 | 68.6° | 61.3° |
H041 | C04 | C09 | H092 | 158.7° | 61.3° |
H041 | C04 | C09 | H091 | 80.0° | 178.6° |
H052 | C05 | C06 | H062 | 29.2° | 54.5° |
H052 | C05 | C06 | H061 | 146.8° | 174.7° |
H051 | C05 | C06 | H062 | 90.4° | 65.6° |
H051 | C05 | C06 | H061 | 27.3° | 54.6° |
H081 | C08 | C09 | H092 | 172.9° | 54.8° |
H081 | C08 | C09 | H091 | 51.6° | 174.8° |
H082 | C08 | C09 | H092 | 54.8° | 65.5° |
H082 | C08 | C09 | H091 | 66.5° | 54.6° |