K5Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
N08 | C06 | sing | 1.38Å | 1.45Å | |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C03 | sing | 1.48Å | 1.39Å | |
C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
C04 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
C03 | C02 | doub | 1.35Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.47Å | 1.53Å | |
C06 | N07 | doub | 1.31Å | 1.26Å | |
C05 | S01 | sing | 1.76Å | 1.72Å | Aromatic |
C02 | S01 | sing | 1.71Å | 1.72Å | Aromatic |
C02 | C15 | sing | 1.51Å | 1.54Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C17 | N18 | sing | 1.47Å | 1.45Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
N08 | H082 | sing | 0.97Å | 1.00Å | |
N07 | H071 | sing | 0.97Å | 1.00Å | |
N18 | H4 | sing | 1.01Å | 1.00Å | |
N18 | H3 | sing | 1.01Å | 1.00Å | |
N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | C14 | 119.9° | 120.1° |
C13 | C12 | C11 | 119.9° | 120.2° |
C12 | C13 | H131 | 120.0° | 120.0° |
C13 | C12 | H121 | 120.0° | 119.9° |
C13 | C14 | C09 | 120.3° | 119.9° |
C14 | C13 | H131 | 120.0° | 119.9° |
C13 | C14 | H141 | 119.9° | 120.0° |
C12 | C11 | C10 | 120.1° | 120.1° |
C12 | C11 | H111 | 119.9° | 119.9° |
C11 | C12 | H121 | 120.0° | 119.9° |
C14 | C09 | C03 | 118.3° | 120.1° |
C14 | C09 | C10 | 119.6° | 119.7° |
C09 | C14 | H141 | 119.8° | 120.1° |
N08 | C06 | C05 | 121.5° | 120.0° |
N08 | C06 | N07 | 118.8° | 120.0° |
C06 | N08 | H082 | 120.0° | 120.0° |
C06 | N08 | H081 | 120.0° | 120.0° |
C11 | C10 | C09 | 120.1° | 119.9° |
C11 | C10 | H101 | 119.9° | 120.1° |
C10 | C11 | H111 | 120.0° | 119.9° |
C03 | C09 | C10 | 122.0° | 120.2° |
C09 | C03 | C04 | 123.0° | 122.8° |
C09 | C03 | C02 | 122.1° | 122.7° |
C09 | C10 | H101 | 120.0° | 120.0° |
C03 | C04 | C05 | 115.5° | 113.5° |
C04 | C03 | C02 | 114.9° | 114.5° |
C03 | C04 | H041 | 122.3° | 123.2° |
C04 | C05 | C06 | 129.9° | 125.2° |
C04 | C05 | S01 | 106.0° | 109.6° |
C05 | C04 | H041 | 122.2° | 123.3° |
C03 | C02 | S01 | 106.2° | 110.7° |
C03 | C02 | C15 | 128.0° | 124.6° |
C05 | C06 | N07 | 119.8° | 120.0° |
C06 | C05 | S01 | 124.2° | 125.2° |
C06 | N07 | H071 | 112.0° | 120.0° |
C05 | S01 | C02 | 97.4° | 91.7° |
S01 | C02 | C15 | 125.8° | 124.7° |
C02 | C15 | C16 | 114.5° | 109.5° |
C02 | C15 | H151 | 108.2° | 109.5° |
C02 | C15 | H152 | 108.2° | 109.5° |
C15 | C16 | C17 | 112.9° | 109.5° |
C16 | C15 | H151 | 108.2° | 109.4° |
C16 | C15 | H152 | 108.2° | 109.4° |
C15 | C16 | H161 | 108.6° | 109.5° |
C15 | C16 | H162 | 108.6° | 109.5° |
C16 | C17 | N18 | 110.1° | 109.4° |
C16 | C17 | H172 | 109.3° | 109.5° |
C16 | C17 | H171 | 109.3° | 109.5° |
C17 | C16 | H161 | 108.6° | 109.5° |
C17 | C16 | H162 | 108.6° | 109.5° |
N18 | C17 | H172 | 109.3° | 109.5° |
N18 | C17 | H171 | 109.3° | 109.5° |
C17 | N18 | H4 | 109.5° | 111.0° |
C17 | N18 | H3 | 109.5° | 111.0° |
H151 | C15 | H152 | 109.5° | 109.5° |
H172 | C17 | H171 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.5° |
H082 | N08 | H081 | 120.0° | 120.0° |
H4 | N18 | H3 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | C14 | H131 | 180.0° | 179.7° |
C13 | C12 | C11 | H121 | 180.0° | 179.7° |
C12 | C13 | C14 | C09 | 0.5° | 0.3° |
C13 | C12 | C11 | C10 | 0.1° | 0.0° |
C13 | C12 | C11 | H111 | 179.8° | 180.0° |
C12 | C13 | C14 | H141 | 179.5° | 180.0° |
C14 | C13 | C12 | C11 | 0.0° | 0.3° |
C13 | C14 | C09 | H141 | 180.0° | 179.7° |
C13 | C14 | C09 | C03 | 179.3° | 180.0° |
C13 | C14 | C09 | C10 | 0.8° | 0.1° |
C14 | C13 | C12 | H121 | 180.0° | 180.0° |
C12 | C11 | C10 | H111 | 180.0° | 180.0° |
C12 | C11 | C10 | C09 | 0.2° | 0.3° |
C12 | C11 | C10 | H101 | 179.8° | 180.0° |
C11 | C12 | C13 | H131 | 179.9° | 180.0° |
C14 | C09 | C10 | C11 | 0.7° | 0.3° |
C14 | C09 | C03 | C10 | 178.4° | 179.9° |
C14 | C09 | C03 | C04 | 49.7° | 123.8° |
C14 | C09 | C03 | C02 | 128.1° | 56.3° |
C14 | C09 | C10 | H101 | 179.3° | 179.9° |
C09 | C14 | C13 | H131 | 179.6° | 180.0° |
N08 | C06 | C05 | C04 | 13.5° | 179.9° |
N08 | C06 | C05 | N07 | 179.9° | 179.9° |
N08 | C06 | C05 | S01 | 165.7° | 0.0° |
C06 | N08 | H082 | H081 | 180.0° | 179.9° |
N08 | C06 | N07 | H071 | 179.9° | 180.0° |
C11 | C10 | C09 | C03 | 179.1° | 179.7° |
C11 | C10 | C09 | H101 | 180.0° | 179.7° |
C10 | C11 | C12 | H121 | 179.8° | 179.7° |
C09 | C03 | C04 | C02 | 177.9° | 180.0° |
C09 | C03 | C04 | C05 | 178.9° | 180.0° |
C09 | C03 | C02 | S01 | 178.3° | 179.9° |
C09 | C03 | C02 | C15 | 1.9° | 0.3° |
C03 | C09 | C10 | H101 | 0.9° | 0.0° |
C09 | C03 | C04 | H041 | 1.1° | 0.1° |
C03 | C09 | C14 | H141 | 0.8° | 0.3° |
C10 | C09 | C03 | C04 | 131.9° | 56.1° |
C10 | C09 | C03 | C02 | 50.3° | 123.8° |
C09 | C10 | C11 | H111 | 179.8° | 179.7° |
C10 | C09 | C14 | H141 | 179.2° | 179.7° |
C03 | C04 | C05 | H041 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 179.6° | 180.0° |
C03 | C04 | C05 | S01 | 1.0° | 0.0° |
C04 | C03 | C02 | S01 | 0.4° | 0.0° |
C04 | C03 | C02 | C15 | 179.8° | 179.8° |
C05 | C04 | C03 | C02 | 0.9° | 0.0° |
C04 | C05 | C06 | S01 | 179.2° | 180.0° |
C04 | C05 | C06 | N07 | 166.6° | 0.0° |
C04 | C05 | S01 | C02 | 0.7° | 0.0° |
C03 | C02 | S01 | C05 | 0.2° | 0.0° |
C03 | C02 | S01 | C15 | 179.8° | 179.8° |
C03 | C02 | C15 | C16 | 176.9° | 84.8° |
C03 | C02 | C15 | H151 | 56.2° | 155.3° |
C03 | C02 | C15 | H152 | 62.3° | 35.2° |
C02 | C03 | C04 | H041 | 179.0° | 179.9° |
C06 | C05 | S01 | C02 | 179.9° | 180.0° |
C06 | C05 | C04 | H041 | 0.4° | 0.1° |
C05 | C06 | N08 | H082 | 179.8° | 0.1° |
C05 | C06 | N07 | H071 | 0.0° | 0.1° |
C05 | C06 | N08 | H081 | 0.2° | 180.0° |
N07 | C06 | C05 | S01 | 14.2° | 179.9° |
N07 | C06 | N08 | H082 | 0.0° | 180.0° |
N07 | C06 | N08 | H081 | 180.0° | 0.1° |
C05 | S01 | C02 | C15 | 179.6° | 179.7° |
S01 | C05 | C04 | H041 | 179.0° | 180.0° |
S01 | C02 | C15 | C16 | 2.8° | 95.5° |
S01 | C02 | C15 | H151 | 123.6° | 24.5° |
S01 | C02 | C15 | H152 | 117.9° | 144.5° |
C02 | C15 | C16 | H151 | 120.7° | 120.0° |
C02 | C15 | C16 | H152 | 120.7° | 120.0° |
C02 | C15 | C16 | C17 | 97.4° | 177.9° |
C02 | C15 | H151 | H152 | 117.7° | 120.1° |
C02 | C15 | C16 | H161 | 23.1° | 62.1° |
C02 | C15 | C16 | H162 | 142.1° | 57.9° |
C15 | C16 | C17 | H161 | 120.5° | 120.0° |
C15 | C16 | C17 | H162 | 120.5° | 120.0° |
C15 | C16 | C17 | N18 | 161.6° | 180.0° |
C16 | C15 | H151 | H152 | 117.7° | 119.9° |
C15 | C16 | C17 | H172 | 41.5° | 60.0° |
C15 | C16 | C17 | H171 | 78.3° | 60.0° |
C15 | C16 | H161 | H162 | 118.5° | 120.0° |
C16 | C17 | N18 | H172 | 120.1° | 120.0° |
C16 | C17 | N18 | H171 | 120.1° | 120.0° |
C17 | C16 | C15 | H151 | 141.9° | 57.9° |
C17 | C16 | C15 | H152 | 23.3° | 62.1° |
C16 | C17 | H172 | H171 | 119.7° | 120.0° |
C17 | C16 | H161 | H162 | 118.4° | 120.0° |
C16 | C17 | N18 | H4 | 180.0° | 56.0° |
C16 | C17 | N18 | H3 | 60.0° | 180.0° |
N18 | C17 | H172 | H171 | 119.7° | 120.0° |
N18 | C17 | C16 | H161 | 77.9° | 60.0° |
N18 | C17 | C16 | H162 | 41.1° | 60.0° |
C17 | N18 | H4 | H3 | 120.0° | 124.0° |
H101 | C10 | C11 | H111 | 0.2° | 0.0° |
H131 | C13 | C12 | H121 | 0.1° | 0.3° |
H131 | C13 | C14 | H141 | 0.4° | 0.3° |
H151 | C15 | C16 | H161 | 97.6° | 177.9° |
H151 | C15 | C16 | H162 | 21.4° | 62.1° |
H152 | C15 | C16 | H161 | 143.8° | 57.9° |
H152 | C15 | C16 | H162 | 97.2° | 177.9° |
H172 | C17 | C16 | H161 | 162.0° | 180.0° |
H172 | C17 | C16 | H162 | 79.0° | 60.0° |
H172 | C17 | N18 | H4 | 59.9° | 63.9° |
H172 | C17 | N18 | H3 | 179.9° | 60.0° |
H171 | C17 | C16 | H161 | 42.2° | 60.0° |
H171 | C17 | C16 | H162 | 161.1° | 180.0° |
H171 | C17 | N18 | H4 | 59.9° | 176.0° |
H171 | C17 | N18 | H3 | 60.1° | 60.0° |
H111 | C11 | C12 | H121 | 0.2° | 0.3° |