WFZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C02 | sing | 1.40Å | 1.36Å | |
C03 | N04 | doub | 1.30Å | 1.33Å | Aromatic |
N04 | C05 | sing | 1.32Å | 1.39Å | Aromatic |
C06 | N07 | doub | 1.32Å | 1.35Å | Aromatic |
N07 | C08 | sing | 1.33Å | 1.35Å | Aromatic |
C09 | N10 | doub | 1.30Å | 1.31Å | Aromatic |
N10 | C11 | sing | 1.32Å | 1.39Å | Aromatic |
O13 | C14 | sing | 1.45Å | 1.45Å | |
C12 | O13 | sing | 1.35Å | 1.34Å | |
C12 | O15 | doub | 1.21Å | 1.21Å | |
C11 | C12 | sing | 1.47Å | 1.48Å | |
C11 | C16 | doub | 1.37Å | 1.36Å | Aromatic |
C16 | S17 | sing | 1.71Å | 1.70Å | Aromatic |
C08 | C09 | sing | 1.48Å | 1.47Å | |
C08 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
C20 | C | sing | 1.47Å | 1.51Å | |
C | O22 | sing | 1.35Å | 1.24Å | |
C | O | doub | 1.21Å | 1.24Å | |
C05 | C06 | sing | 1.48Å | 1.46Å | |
C05 | C24 | doub | 1.35Å | 1.36Å | Aromatic |
C24 | S25 | sing | 1.71Å | 1.70Å | Aromatic |
C02 | C03 | sing | 1.48Å | 1.40Å | |
C02 | C26 | doub | 1.34Å | 1.33Å | |
C03 | S25 | sing | 1.76Å | 1.74Å | Aromatic |
C06 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
C09 | S17 | sing | 1.76Å | 1.74Å | Aromatic |
N | H011 | sing | 0.97Å | 1.00Å | |
N | H012 | sing | 0.97Å | 1.00Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H143 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C26 | H262 | sing | 1.08Å | 1.08Å | |
O22 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C02 | C03 | 117.5° | 120.0° |
N | C02 | C26 | 118.9° | 120.0° |
C02 | N | H011 | 109.5° | 120.0° |
C02 | N | H012 | 109.5° | 120.0° |
C03 | N04 | C05 | 109.4° | 115.8° |
N04 | C03 | C02 | 123.6° | 125.4° |
N04 | C03 | S25 | 113.2° | 109.2° |
N04 | C05 | C06 | 120.6° | 122.4° |
N04 | C05 | C24 | 113.3° | 115.3° |
C06 | N07 | C08 | 120.0° | 121.6° |
N07 | C06 | C05 | 116.1° | 119.7° |
N07 | C06 | C20 | 121.1° | 120.4° |
N07 | C08 | C09 | 115.4° | 119.5° |
N07 | C08 | C18 | 121.9° | 121.0° |
C09 | N10 | C11 | 108.4° | 116.0° |
N10 | C09 | C08 | 125.4° | 125.2° |
N10 | C09 | S17 | 113.6° | 109.5° |
N10 | C11 | C12 | 118.3° | 122.6° |
N10 | C11 | C16 | 115.3° | 114.9° |
C14 | O13 | C12 | 117.4° | 117.0° |
O13 | C14 | H141 | 109.5° | 109.5° |
O13 | C14 | H142 | 109.4° | 109.5° |
O13 | C14 | H143 | 109.4° | 109.4° |
O13 | C12 | O15 | 125.0° | 120.0° |
O13 | C12 | C11 | 111.9° | 120.0° |
O15 | C12 | C11 | 123.1° | 120.0° |
C12 | C11 | C16 | 126.4° | 122.6° |
C11 | C16 | S17 | 109.9° | 109.0° |
C11 | C16 | H161 | 125.1° | 125.5° |
C16 | S17 | C09 | 88.9° | 90.7° |
S17 | C16 | H161 | 125.0° | 125.5° |
C09 | C08 | C18 | 122.6° | 119.5° |
C08 | C09 | S17 | 121.0° | 125.3° |
C08 | C18 | C19 | 118.6° | 119.5° |
C08 | C18 | H181 | 120.7° | 120.3° |
C18 | C19 | C20 | 120.0° | 118.5° |
C19 | C18 | H181 | 120.7° | 120.2° |
C18 | C19 | H191 | 120.0° | 120.8° |
C19 | C20 | C | 119.6° | 120.5° |
C19 | C20 | C06 | 118.3° | 119.0° |
C20 | C19 | H191 | 120.0° | 120.8° |
C20 | C | O22 | 117.8° | 120.0° |
C20 | C | O | 117.8° | 120.0° |
C | C20 | C06 | 122.0° | 120.5° |
O22 | C | O | 124.4° | 120.0° |
C | O22 | H1 | 109.5° | 117.0° |
C06 | C05 | C24 | 126.0° | 122.4° |
C05 | C06 | C20 | 122.7° | 119.8° |
C05 | C24 | S25 | 111.1° | 109.2° |
C05 | C24 | H241 | 124.4° | 125.4° |
C24 | S25 | C03 | 89.0° | 90.5° |
S25 | C24 | H241 | 124.4° | 125.4° |
C03 | C02 | C26 | 123.6° | 120.0° |
C02 | C03 | S25 | 123.2° | 125.4° |
C02 | C26 | H261 | 120.0° | 120.0° |
C02 | C26 | H262 | 120.0° | 120.0° |
H011 | N | H012 | 109.5° | 120.0° |
H141 | C14 | H142 | 109.5° | 109.5° |
H141 | C14 | H143 | 109.5° | 109.5° |
H142 | C14 | H143 | 109.5° | 109.4° |
H261 | C26 | H262 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C02 | C03 | N04 | 41.8° | 180.0° |
N | C02 | C03 | C26 | 179.6° | 179.9° |
N | C02 | C03 | S25 | 137.4° | 0.4° |
C02 | N | H011 | H012 | 120.0° | 179.6° |
N | C02 | C26 | H261 | 179.6° | 180.0° |
N | C02 | C26 | H262 | 0.4° | 0.1° |
C03 | N04 | C05 | C06 | 159.5° | 180.0° |
C03 | N04 | C05 | C24 | 21.6° | 0.0° |
N04 | C03 | S25 | C24 | 8.0° | 0.4° |
N04 | C03 | C02 | S25 | 179.1° | 179.6° |
N04 | C03 | C02 | C26 | 138.6° | 0.1° |
N04 | C05 | C06 | N07 | 118.2° | 114.0° |
N04 | C05 | C06 | C24 | 178.8° | 179.9° |
N04 | C05 | C24 | S25 | 15.8° | 0.3° |
C05 | N04 | C03 | C02 | 161.4° | 179.9° |
C05 | N04 | C03 | S25 | 17.8° | 0.3° |
N04 | C05 | C06 | C20 | 62.9° | 66.2° |
N04 | C05 | C24 | H241 | 164.2° | 180.0° |
C06 | N07 | C08 | C09 | 179.9° | 180.0° |
C06 | N07 | C08 | C18 | 0.2° | 0.0° |
N07 | C06 | C20 | C19 | 0.6° | 0.5° |
N07 | C06 | C20 | C | 179.7° | 179.7° |
N07 | C06 | C05 | C20 | 178.9° | 179.8° |
N07 | C06 | C05 | C24 | 60.5° | 66.0° |
N07 | C08 | C09 | N10 | 160.8° | 0.0° |
N07 | C08 | C09 | C18 | 179.9° | 180.0° |
N07 | C08 | C18 | C19 | 0.0° | 0.0° |
C08 | N07 | C06 | C05 | 179.4° | 180.0° |
C08 | N07 | C06 | C20 | 0.5° | 0.2° |
N07 | C08 | C09 | S17 | 19.5° | 179.7° |
N07 | C08 | C18 | H181 | 180.0° | 180.0° |
C09 | N10 | C11 | C12 | 165.1° | 180.0° |
C09 | N10 | C11 | C16 | 14.9° | 0.0° |
N10 | C09 | S17 | C16 | 17.8° | 0.3° |
N10 | C09 | C08 | S17 | 179.6° | 179.7° |
N10 | C09 | C08 | C18 | 19.3° | 180.0° |
N10 | C11 | C12 | O13 | 152.1° | 0.0° |
N10 | C11 | C12 | O15 | 27.9° | 180.0° |
N10 | C11 | C12 | C16 | 180.0° | 180.0° |
N10 | C11 | C16 | S17 | 1.8° | 0.3° |
C11 | N10 | C09 | C08 | 158.4° | 180.0° |
C11 | N10 | C09 | S17 | 21.2° | 0.2° |
N10 | C11 | C16 | H161 | 178.2° | 179.9° |
C14 | O13 | C12 | O15 | 1.3° | 0.0° |
C14 | O13 | C12 | C11 | 178.7° | 180.0° |
O13 | C14 | H141 | H142 | 120.0° | 120.1° |
O13 | C14 | H141 | H143 | 119.9° | 120.0° |
O13 | C14 | H142 | H143 | 120.0° | 119.9° |
O13 | C12 | O15 | C11 | 180.0° | 180.0° |
O13 | C12 | C11 | C16 | 27.9° | 180.0° |
C12 | O13 | C14 | H141 | 180.0° | 59.9° |
C12 | O13 | C14 | H142 | 60.0° | 180.0° |
C12 | O13 | C14 | H143 | 60.0° | 60.0° |
O15 | C12 | C11 | C16 | 152.1° | 0.0° |
C12 | C11 | C16 | S17 | 178.2° | 179.7° |
C12 | C11 | C16 | H161 | 1.8° | 0.1° |
C11 | C16 | S17 | H161 | 180.0° | 179.8° |
C11 | C16 | S17 | C09 | 8.3° | 0.3° |
C16 | S17 | C09 | C08 | 161.9° | 179.9° |
C09 | C08 | C18 | C19 | 179.9° | 180.0° |
C09 | C08 | C18 | H181 | 0.1° | 0.0° |
C08 | C18 | C19 | H181 | 180.0° | 180.0° |
C08 | C18 | C19 | C20 | 0.1° | 0.3° |
C18 | C08 | C09 | S17 | 160.4° | 0.3° |
C08 | C18 | C19 | H191 | 179.9° | 180.0° |
C18 | C19 | C20 | H191 | 180.0° | 179.7° |
C18 | C19 | C20 | C | 179.9° | 179.7° |
C18 | C19 | C20 | C06 | 0.4° | 0.5° |
C19 | C20 | C | C06 | 179.7° | 179.8° |
C19 | C20 | C | O22 | 71.0° | 5.7° |
C19 | C20 | C | O | 109.1° | 174.2° |
C19 | C20 | C06 | C05 | 179.4° | 179.8° |
C20 | C19 | C18 | H181 | 179.9° | 179.8° |
C20 | C | O22 | O | 179.9° | 179.9° |
C | C20 | C06 | C05 | 0.9° | 0.0° |
C | C20 | C19 | H191 | 0.1° | 0.1° |
C20 | C | O22 | H1 | 179.9° | 180.0° |
O22 | C | C20 | C06 | 108.7° | 174.0° |
O | C | C20 | C06 | 71.2° | 6.0° |
O | C | O22 | H1 | 0.0° | 0.1° |
C06 | C05 | C24 | S25 | 165.4° | 179.8° |
C06 | C05 | C24 | H241 | 14.6° | 0.1° |
C05 | C24 | S25 | H241 | 180.0° | 179.7° |
C05 | C24 | S25 | C03 | 4.6° | 0.4° |
C24 | C05 | C06 | C20 | 118.3° | 113.7° |
C24 | S25 | C03 | C02 | 171.3° | 180.0° |
C03 | C02 | N | H011 | 180.0° | 0.1° |
C03 | C02 | N | H012 | 60.0° | 179.7° |
C03 | C02 | C26 | H261 | 0.0° | 0.1° |
C03 | C02 | C26 | H262 | 180.0° | 180.0° |
C26 | C02 | C03 | S25 | 42.2° | 179.7° |
C26 | C02 | N | H011 | 0.4° | 180.0° |
C26 | C02 | N | H012 | 120.4° | 0.4° |
C02 | C26 | H261 | H262 | 180.0° | 179.9° |
C03 | S25 | C24 | H241 | 175.4° | 180.0° |
C06 | C20 | C19 | H191 | 179.6° | 179.8° |
C09 | S17 | C16 | H161 | 171.7° | 179.9° |
H141 | C14 | H142 | H143 | 120.0° | 120.0° |
H181 | C18 | C19 | H191 | 0.1° | 0.1° |