QMO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C04 | N03 | sing | 1.35Å | 1.44Å | |
C06 | N05 | sing | 1.39Å | 1.44Å | |
C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
C09 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
C12 | N11 | sing | 1.46Å | 1.46Å | |
C13 | C12 | sing | 1.54Å | 1.49Å | |
O15 | C14 | doub | 1.21Å | 1.26Å | |
O16 | C14 | sing | 1.34Å | 1.26Å | |
C14 | C13 | sing | 1.51Å | 1.56Å | |
C17 | C13 | sing | 1.54Å | 1.49Å | |
C18 | C17 | sing | 1.51Å | 1.55Å | |
C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
O20 | C19 | sing | 1.36Å | 1.40Å | |
C21 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
N11 | C10 | sing | 1.35Å | 1.45Å | |
O25 | C10 | doub | 1.22Å | 1.18Å | |
C10 | C09 | sing | 1.48Å | 1.53Å | |
C26 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
N05 | C04 | sing | 1.35Å | 1.44Å | |
O28 | C04 | doub | 1.22Å | 1.18Å | |
N03 | C02 | sing | 1.47Å | 1.44Å | |
C29 | C02 | sing | 1.53Å | 1.53Å | |
C06 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C24 | sing | 1.51Å | 1.55Å | |
C18 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C29 | H293 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N05 | H051 | sing | 0.97Å | 1.00Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
O16 | H1 | sing | 0.97Å | 0.95Å | |
O20 | H201 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | N03 | 108.6° | 109.4° |
C01 | C02 | C29 | 111.9° | 109.5° |
C02 | C01 | H011 | 109.5° | 109.4° |
C02 | C01 | H012 | 109.5° | 109.5° |
C02 | C01 | H013 | 109.4° | 109.5° |
C01 | C02 | H021 | 109.5° | 109.4° |
N03 | C04 | N05 | 112.3° | 120.0° |
N03 | C04 | O28 | 123.5° | 120.0° |
C04 | N03 | C02 | 122.4° | 120.0° |
C04 | N03 | H031 | 118.8° | 120.0° |
N05 | C06 | C07 | 114.3° | 119.9° |
C06 | N05 | C04 | 125.9° | 120.0° |
N05 | C06 | C27 | 124.0° | 120.0° |
C06 | N05 | H051 | 117.1° | 120.0° |
C06 | C07 | C08 | 119.8° | 120.1° |
C07 | C06 | C27 | 121.6° | 120.2° |
C06 | C07 | H071 | 120.1° | 120.0° |
C07 | C08 | C09 | 119.4° | 119.9° |
C08 | C07 | H071 | 120.1° | 119.9° |
C07 | C08 | H081 | 120.3° | 120.1° |
C08 | C09 | C10 | 119.9° | 120.1° |
C08 | C09 | C26 | 120.3° | 119.8° |
C09 | C08 | H081 | 120.3° | 120.0° |
N11 | C12 | C13 | 114.8° | 110.3° |
C12 | N11 | C10 | 118.6° | 120.0° |
N11 | C12 | C24 | 113.0° | 110.3° |
N11 | C12 | H121 | 109.1° | 110.3° |
C12 | N11 | H111 | 120.7° | 120.0° |
C12 | C13 | C14 | 110.2° | 110.8° |
C12 | C13 | C17 | 106.0° | 102.4° |
C13 | C12 | C24 | 103.0° | 105.1° |
C12 | C13 | H131 | 110.0° | 111.0° |
C13 | C12 | H121 | 108.7° | 110.3° |
O15 | C14 | O16 | 120.0° | 120.0° |
O15 | C14 | C13 | 120.1° | 120.0° |
O16 | C14 | C13 | 119.9° | 120.0° |
C14 | O16 | H1 | 109.5° | 117.0° |
C14 | C13 | C17 | 111.6° | 110.8° |
C14 | C13 | H131 | 109.1° | 110.7° |
C13 | C17 | C18 | 103.1° | 105.2° |
C13 | C17 | H172 | 111.0° | 110.3° |
C13 | C17 | H171 | 111.0° | 110.3° |
C17 | C13 | H131 | 109.9° | 110.9° |
C17 | C18 | C19 | 132.8° | 130.4° |
C17 | C18 | C24 | 107.8° | 109.8° |
C18 | C17 | H172 | 111.0° | 110.3° |
C18 | C17 | H171 | 111.0° | 110.3° |
C18 | C19 | O20 | 121.0° | 119.9° |
C18 | C19 | C21 | 120.0° | 120.1° |
C19 | C18 | C24 | 119.4° | 119.8° |
O20 | C19 | C21 | 119.0° | 120.0° |
C19 | O20 | H201 | 109.5° | 114.0° |
C19 | C21 | C22 | 120.3° | 119.9° |
C19 | C21 | H211 | 119.8° | 120.1° |
C21 | C22 | C23 | 120.2° | 120.0° |
C22 | C21 | H211 | 119.8° | 120.0° |
C21 | C22 | H221 | 119.9° | 120.1° |
C22 | C23 | C24 | 119.6° | 120.3° |
C23 | C22 | H221 | 119.9° | 120.0° |
C22 | C23 | H231 | 120.2° | 119.8° |
C23 | C24 | C12 | 131.0° | 130.3° |
C23 | C24 | C18 | 120.5° | 119.9° |
C24 | C23 | H231 | 120.2° | 119.9° |
N11 | C10 | O25 | 120.1° | 120.0° |
N11 | C10 | C09 | 118.8° | 120.0° |
C10 | N11 | H111 | 120.7° | 120.0° |
O25 | C10 | C09 | 121.1° | 120.0° |
C10 | C09 | C26 | 119.8° | 120.1° |
C09 | C26 | C27 | 120.7° | 119.9° |
C09 | C26 | H261 | 119.7° | 120.0° |
C26 | C27 | C06 | 118.1° | 120.1° |
C27 | C26 | H261 | 119.6° | 120.0° |
C26 | C27 | H271 | 120.9° | 120.0° |
N05 | C04 | O28 | 124.2° | 120.0° |
C04 | N05 | H051 | 117.0° | 120.0° |
N03 | C02 | C29 | 106.7° | 109.5° |
N03 | C02 | H021 | 110.6° | 109.5° |
C02 | N03 | H031 | 118.8° | 120.0° |
C29 | C02 | H021 | 109.5° | 109.5° |
C02 | C29 | H293 | 109.5° | 109.5° |
C02 | C29 | H291 | 109.5° | 109.5° |
C02 | C29 | H292 | 109.5° | 109.5° |
C06 | C27 | H271 | 121.0° | 119.9° |
C12 | C24 | C18 | 108.5° | 109.7° |
C24 | C12 | H121 | 107.9° | 110.3° |
H172 | C17 | H171 | 109.5° | 110.4° |
H011 | C01 | H012 | 109.5° | 109.4° |
H011 | C01 | H013 | 109.4° | 109.4° |
H012 | C01 | H013 | 109.5° | 109.5° |
H293 | C29 | H291 | 109.5° | 109.4° |
H293 | C29 | H292 | 109.5° | 109.5° |
H291 | C29 | H292 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | N03 | C04 | 156.1° | 155.0° |
C01 | C02 | N03 | C29 | 120.9° | 120.0° |
C01 | C02 | N03 | H021 | 120.1° | 119.9° |
C01 | C02 | C29 | H021 | 121.5° | 120.0° |
C02 | C01 | H011 | H012 | 120.0° | 120.0° |
C02 | C01 | H011 | H013 | 120.0° | 120.0° |
C02 | C01 | H012 | H013 | 120.0° | 120.1° |
C01 | C02 | C29 | H293 | 180.0° | 60.0° |
C01 | C02 | C29 | H291 | 60.0° | 180.0° |
C01 | C02 | C29 | H292 | 60.0° | 60.0° |
C01 | C02 | N03 | H031 | 23.9° | 25.1° |
N03 | C04 | N05 | C06 | 177.9° | 175.4° |
N03 | C04 | N05 | O28 | 178.5° | 180.0° |
C04 | N03 | C02 | H031 | 180.0° | 179.9° |
C04 | N03 | C02 | C29 | 83.1° | 85.0° |
C04 | N03 | C02 | H021 | 35.9° | 35.1° |
N03 | C04 | N05 | H051 | 2.2° | 4.7° |
N05 | C06 | C07 | C27 | 176.2° | 179.8° |
N05 | C06 | C07 | C08 | 178.1° | 180.0° |
N05 | C06 | C27 | C26 | 177.9° | 179.7° |
C06 | N05 | C04 | H051 | 180.0° | 180.0° |
C06 | N05 | C04 | O28 | 3.7° | 4.6° |
N05 | C06 | C07 | H071 | 1.9° | 0.0° |
N05 | C06 | C27 | H271 | 2.1° | 0.1° |
C06 | C07 | C08 | H071 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 0.1° | 0.0° |
C07 | C06 | C27 | C26 | 2.1° | 0.5° |
C07 | C06 | N05 | C04 | 175.2° | 35.4° |
C06 | C07 | C08 | H081 | 179.9° | 179.9° |
C07 | C06 | C27 | H271 | 177.9° | 179.7° |
C07 | C06 | N05 | H051 | 4.9° | 144.6° |
C07 | C08 | C09 | H081 | 180.0° | 179.9° |
C07 | C08 | C09 | C10 | 178.8° | 179.9° |
C07 | C08 | C09 | C26 | 1.4° | 0.0° |
C08 | C07 | C06 | C27 | 1.9° | 0.2° |
C08 | C09 | C10 | N11 | 10.8° | 180.0° |
C08 | C09 | C10 | O25 | 171.7° | 0.1° |
C08 | C09 | C10 | C26 | 177.4° | 179.9° |
C08 | C09 | C26 | C27 | 1.2° | 0.3° |
C09 | C08 | C07 | H071 | 179.8° | 180.0° |
C08 | C09 | C26 | H261 | 178.9° | 180.0° |
N11 | C12 | C13 | C24 | 123.3° | 118.9° |
N11 | C12 | C13 | H121 | 122.4° | 122.1° |
N11 | C12 | C13 | C14 | 30.3° | 25.7° |
N11 | C12 | C13 | C17 | 90.6° | 92.5° |
N11 | C12 | C24 | C23 | 76.8° | 77.8° |
C12 | N11 | C10 | H111 | 180.0° | 180.0° |
C12 | N11 | C10 | O25 | 0.1° | 0.1° |
C12 | N11 | C10 | C09 | 177.5° | 180.0° |
N11 | C12 | C24 | H121 | 120.7° | 122.1° |
N11 | C12 | C24 | C18 | 104.6° | 101.7° |
N11 | C12 | C13 | H131 | 150.6° | 149.1° |
C12 | C13 | C14 | O15 | 103.0° | 5.5° |
C12 | C13 | C14 | O16 | 76.6° | 174.4° |
C12 | C13 | C14 | C17 | 117.6° | 113.0° |
C12 | C13 | C14 | H131 | 120.8° | 123.6° |
C12 | C13 | C17 | H131 | 118.8° | 118.4° |
C12 | C13 | C17 | C18 | 32.9° | 26.4° |
C13 | C12 | C24 | C23 | 158.7° | 163.2° |
C13 | C12 | N11 | C10 | 173.3° | 155.0° |
C13 | C12 | C24 | H121 | 114.9° | 118.9° |
C13 | C12 | C24 | C18 | 19.9° | 17.2° |
C12 | C13 | C17 | H172 | 86.1° | 145.3° |
C12 | C13 | C17 | H171 | 151.9° | 92.5° |
C13 | C12 | N11 | H111 | 6.6° | 25.0° |
O15 | C14 | O16 | C13 | 179.6° | 179.9° |
O15 | C14 | C13 | C17 | 14.6° | 118.5° |
O15 | C14 | C13 | H131 | 136.2° | 118.1° |
O15 | C14 | O16 | H1 | 0.0° | 0.0° |
O16 | C14 | C13 | C17 | 165.8° | 61.4° |
O16 | C14 | C13 | H131 | 44.2° | 62.0° |
C14 | C13 | C17 | H131 | 121.1° | 123.4° |
C14 | C13 | C17 | C18 | 152.9° | 144.6° |
C14 | C13 | C12 | C24 | 153.6° | 144.6° |
C14 | C13 | C17 | H172 | 33.9° | 96.5° |
C14 | C13 | C17 | H171 | 88.1° | 25.6° |
C14 | C13 | C12 | H121 | 92.1° | 96.4° |
C13 | C14 | O16 | H1 | 179.6° | 180.0° |
C13 | C17 | C18 | H172 | 119.0° | 118.9° |
C13 | C17 | C18 | H171 | 119.0° | 118.9° |
C13 | C17 | C18 | C19 | 159.2° | 162.5° |
C17 | C13 | C12 | C24 | 32.7° | 26.4° |
C13 | C17 | C18 | C24 | 20.2° | 17.2° |
C13 | C17 | H172 | H171 | 122.9° | 122.1° |
C17 | C13 | C12 | H121 | 146.9° | 145.3° |
C17 | C18 | C19 | C24 | 179.3° | 179.7° |
C17 | C18 | C19 | O20 | 1.4° | 0.0° |
C17 | C18 | C19 | C21 | 179.4° | 180.0° |
C17 | C18 | C24 | C23 | 179.0° | 179.6° |
C17 | C18 | C24 | C12 | 0.2° | 0.0° |
C18 | C17 | H172 | H171 | 122.9° | 122.2° |
C18 | C17 | C13 | H131 | 86.0° | 92.0° |
C18 | C19 | O20 | C21 | 179.2° | 180.0° |
C18 | C19 | C21 | C22 | 0.4° | 0.0° |
C19 | C18 | C24 | C23 | 0.5° | 0.6° |
C19 | C18 | C24 | C12 | 179.2° | 179.8° |
C19 | C18 | C17 | H172 | 81.8° | 43.7° |
C19 | C18 | C17 | H171 | 40.2° | 78.6° |
C18 | C19 | C21 | H211 | 179.6° | 179.9° |
C18 | C19 | O20 | H201 | 180.0° | 90.0° |
O20 | C19 | C21 | C22 | 179.6° | 180.0° |
O20 | C19 | C18 | C24 | 179.3° | 179.7° |
O20 | C19 | C21 | H211 | 0.4° | 0.1° |
C19 | C21 | C22 | H211 | 180.0° | 179.9° |
C19 | C21 | C22 | C23 | 0.0° | 0.0° |
C21 | C19 | C18 | C24 | 0.1° | 0.3° |
C19 | C21 | C22 | H221 | 180.0° | 179.9° |
C21 | C19 | O20 | H201 | 0.8° | 90.0° |
C21 | C22 | C23 | H221 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.6° | 0.3° |
C21 | C22 | C23 | H231 | 179.4° | 180.0° |
C22 | C23 | C24 | H231 | 180.0° | 179.7° |
C22 | C23 | C24 | C12 | 179.3° | 179.9° |
C22 | C23 | C24 | C18 | 0.8° | 0.6° |
C23 | C22 | C21 | H211 | 180.0° | 179.9° |
C23 | C24 | C12 | C18 | 178.6° | 179.6° |
C23 | C24 | C12 | H121 | 43.9° | 44.3° |
C24 | C23 | C22 | H221 | 179.4° | 179.7° |
N11 | C10 | O25 | C09 | 177.5° | 179.9° |
N11 | C10 | C09 | C26 | 166.6° | 0.1° |
C10 | N11 | C12 | C24 | 68.9° | 89.3° |
C10 | N11 | C12 | H121 | 51.1° | 32.9° |
O25 | C10 | C09 | C26 | 10.9° | 180.0° |
O25 | C10 | N11 | H111 | 180.0° | 180.0° |
C10 | C09 | C26 | C27 | 178.6° | 179.8° |
C10 | C09 | C08 | H081 | 1.2° | 0.0° |
C10 | C09 | C26 | H261 | 1.5° | 0.0° |
C09 | C10 | N11 | H111 | 2.5° | 0.0° |
C09 | C26 | C27 | H261 | 180.0° | 179.8° |
C09 | C26 | C27 | C06 | 0.5° | 0.5° |
C26 | C09 | C08 | H081 | 178.6° | 179.9° |
C09 | C26 | C27 | H271 | 179.5° | 179.7° |
C26 | C27 | C06 | H271 | 180.0° | 179.8° |
N05 | C04 | N03 | C02 | 179.9° | 180.0° |
C04 | N05 | C06 | C27 | 0.9° | 144.9° |
N05 | C04 | N03 | H031 | 0.1° | 0.1° |
O28 | C04 | N03 | C02 | 1.6° | 0.0° |
O28 | C04 | N03 | H031 | 178.4° | 180.0° |
O28 | C04 | N05 | H051 | 176.3° | 175.4° |
N03 | C02 | C29 | H021 | 119.8° | 120.0° |
N03 | C02 | C01 | H011 | 180.0° | 179.9° |
N03 | C02 | C01 | H012 | 60.0° | 60.0° |
N03 | C02 | C01 | H013 | 60.0° | 60.1° |
N03 | C02 | C29 | H293 | 61.3° | 60.0° |
N03 | C02 | C29 | H291 | 58.7° | 60.0° |
N03 | C02 | C29 | H292 | 178.7° | 180.0° |
C29 | C02 | C01 | H011 | 62.4° | 60.0° |
C29 | C02 | C01 | H012 | 57.6° | 180.0° |
C29 | C02 | C01 | H013 | 177.6° | 59.9° |
C02 | C29 | H293 | H291 | 120.0° | 120.0° |
C02 | C29 | H293 | H292 | 120.0° | 120.1° |
C02 | C29 | H291 | H292 | 120.0° | 120.0° |
C29 | C02 | N03 | H031 | 96.9° | 94.9° |
C27 | C06 | C07 | H071 | 178.1° | 179.8° |
C06 | C27 | C26 | H261 | 179.4° | 179.7° |
C27 | C06 | N05 | H051 | 179.1° | 35.2° |
C24 | C12 | C13 | H131 | 86.1° | 91.9° |
C12 | C24 | C23 | H231 | 0.7° | 0.2° |
C24 | C12 | N11 | H111 | 111.2° | 90.8° |
C24 | C18 | C17 | H172 | 98.8° | 136.1° |
C24 | C18 | C17 | H171 | 139.2° | 101.7° |
C18 | C24 | C12 | H121 | 134.8° | 136.1° |
C18 | C24 | C23 | H231 | 179.2° | 179.7° |
H172 | C17 | C13 | H131 | 155.0° | 26.9° |
H171 | C17 | C13 | H131 | 33.0° | 149.0° |
H131 | C13 | C12 | H121 | 28.2° | 27.0° |
H121 | C12 | N11 | H111 | 128.8° | 147.1° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |
H011 | C01 | C02 | H021 | 59.1° | 60.0° |
H012 | C01 | C02 | H021 | 179.1° | 60.0° |
H013 | C01 | C02 | H021 | 60.9° | 180.0° |
H021 | C02 | C29 | H293 | 58.5° | 180.0° |
H021 | C02 | C29 | H291 | 178.5° | 60.0° |
H021 | C02 | C29 | H292 | 61.5° | 60.0° |
H021 | C02 | N03 | H031 | 144.0° | 145.0° |
H071 | C07 | C08 | H081 | 0.1° | 0.1° |
H211 | C21 | C22 | H221 | 0.0° | 0.0° |
H221 | C22 | C23 | H231 | 0.6° | 0.1° |
H261 | C26 | C27 | H271 | 0.6° | 0.1° |
H293 | C29 | H291 | H292 | 120.0° | 120.0° |