R30
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.21Å | 1.24Å | |
C02 | N03 | sing | 1.35Å | 1.41Å | |
C02 | C21 | sing | 1.51Å | 1.58Å | |
N03 | C04 | sing | 1.40Å | 1.48Å | |
N03 | C15 | sing | 1.46Å | 1.45Å | |
C04 | C05 | doub | 1.39Å | 1.36Å | Aromatic |
C04 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
C06 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
C07 | N08 | sing | 1.40Å | 1.45Å | |
C07 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
N08 | C09 | sing | 1.35Å | 1.42Å | |
C09 | C10 | sing | 1.51Å | 1.57Å | |
C09 | O12 | doub | 1.21Å | 1.22Å | |
C10 | C11 | sing | 1.53Å | 1.50Å | |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.51Å | 1.50Å | |
C16 | C17 | doub | 1.33Å | 1.47Å | Aromatic |
C16 | C20 | sing | 1.38Å | 1.53Å | Aromatic |
C17 | S18 | sing | 1.76Å | 1.62Å | Aromatic |
S18 | C19 | sing | 1.76Å | 1.62Å | Aromatic |
C19 | C20 | doub | 1.33Å | 1.46Å | Aromatic |
C21 | N22 | sing | 1.47Å | 1.45Å | |
N22 | N23 | sing | 1.40Å | 1.32Å | Aromatic |
N22 | C26 | sing | 1.37Å | 1.41Å | Aromatic |
N23 | N24 | doub | 1.29Å | 1.35Å | Aromatic |
N24 | C25 | sing | 1.35Å | 1.41Å | Aromatic |
C25 | C26 | doub | 1.41Å | 1.40Å | Aromatic |
C25 | C30 | sing | 1.40Å | 1.43Å | Aromatic |
C26 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
C27 | C28 | doub | 1.37Å | 1.42Å | Aromatic |
C28 | C29 | sing | 1.39Å | 1.42Å | Aromatic |
C29 | C30 | doub | 1.36Å | 1.39Å | Aromatic |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
N08 | H081 | sing | 0.97Å | 1.00Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | N03 | 118.4° | 120.0° |
O01 | C02 | C21 | 125.4° | 120.0° |
N03 | C02 | C21 | 116.2° | 120.0° |
C02 | N03 | C04 | 121.6° | 120.0° |
C02 | N03 | C15 | 121.1° | 120.0° |
C02 | C21 | N22 | 111.8° | 109.5° |
C02 | C21 | H211 | 108.9° | 109.5° |
C02 | C21 | H212 | 108.9° | 109.5° |
C04 | N03 | C15 | 117.4° | 120.0° |
N03 | C04 | C05 | 122.4° | 120.0° |
N03 | C04 | C14 | 117.3° | 120.0° |
N03 | C15 | C16 | 108.3° | 109.5° |
N03 | C15 | H151 | 109.8° | 109.4° |
N03 | C15 | H152 | 109.8° | 109.5° |
C05 | C04 | C14 | 120.2° | 120.0° |
C04 | C05 | C06 | 119.6° | 120.0° |
C04 | C05 | H051 | 120.2° | 120.0° |
C04 | C14 | C13 | 120.1° | 120.0° |
C04 | C14 | H141 | 119.9° | 120.0° |
C05 | C06 | C07 | 120.0° | 120.0° |
C06 | C05 | H051 | 120.2° | 120.0° |
C05 | C06 | H061 | 120.0° | 120.0° |
C06 | C07 | N08 | 118.2° | 120.0° |
C06 | C07 | C13 | 119.6° | 120.1° |
C07 | C06 | H061 | 119.9° | 120.1° |
N08 | C07 | C13 | 122.2° | 120.0° |
C07 | N08 | C09 | 124.4° | 120.0° |
C07 | N08 | H081 | 117.8° | 120.0° |
C07 | C13 | C14 | 120.4° | 120.0° |
C07 | C13 | H131 | 119.8° | 120.0° |
N08 | C09 | C10 | 118.4° | 120.0° |
N08 | C09 | O12 | 121.7° | 120.1° |
C09 | N08 | H081 | 117.8° | 120.1° |
C10 | C09 | O12 | 119.8° | 120.0° |
C09 | C10 | C11 | 112.6° | 109.5° |
C09 | C10 | H101 | 108.7° | 109.5° |
C09 | C10 | H102 | 108.7° | 109.5° |
C11 | C10 | H101 | 108.7° | 109.5° |
C11 | C10 | H102 | 108.7° | 109.4° |
C10 | C11 | H111 | 109.5° | 109.5° |
C10 | C11 | H112 | 109.5° | 109.5° |
C10 | C11 | H113 | 109.5° | 109.4° |
C14 | C13 | H131 | 119.8° | 120.0° |
C13 | C14 | H141 | 119.9° | 120.0° |
C15 | C16 | C17 | 125.1° | 122.6° |
C15 | C16 | C20 | 126.0° | 122.5° |
C16 | C15 | H151 | 109.8° | 109.5° |
C16 | C15 | H152 | 109.7° | 109.5° |
C17 | C16 | C20 | 108.8° | 114.9° |
C16 | C17 | S18 | 110.1° | 109.6° |
C16 | C17 | H171 | 124.9° | 125.2° |
C16 | C20 | C19 | 110.3° | 114.9° |
C16 | C20 | H201 | 124.8° | 122.6° |
C17 | S18 | C19 | 101.3° | 91.0° |
S18 | C17 | H171 | 125.0° | 125.2° |
S18 | C19 | C20 | 109.4° | 109.6° |
S18 | C19 | H191 | 125.3° | 125.2° |
C20 | C19 | H191 | 125.3° | 125.2° |
C19 | C20 | H201 | 124.9° | 122.5° |
C21 | N22 | N23 | 124.8° | 126.8° |
C21 | N22 | C26 | 124.3° | 126.7° |
N22 | C21 | H211 | 108.9° | 109.5° |
N22 | C21 | H212 | 108.9° | 109.4° |
N23 | N22 | C26 | 110.9° | 106.5° |
N22 | N23 | N24 | 108.8° | 109.4° |
N22 | C26 | C25 | 104.7° | 106.1° |
N22 | C26 | C27 | 134.4° | 134.1° |
N23 | N24 | C25 | 108.6° | 110.3° |
N24 | C25 | C26 | 107.0° | 107.7° |
N24 | C25 | C30 | 133.7° | 133.2° |
C26 | C25 | C30 | 119.3° | 119.2° |
C25 | C26 | C27 | 120.9° | 119.9° |
C25 | C30 | C29 | 119.9° | 119.8° |
C25 | C30 | H301 | 120.1° | 120.1° |
C26 | C27 | C28 | 119.6° | 119.9° |
C26 | C27 | H271 | 120.2° | 120.1° |
C27 | C28 | C29 | 119.3° | 120.5° |
C28 | C27 | H271 | 120.2° | 120.0° |
C27 | C28 | H281 | 120.3° | 119.7° |
C28 | C29 | C30 | 120.9° | 120.8° |
C29 | C28 | H281 | 120.3° | 119.7° |
C28 | C29 | H291 | 119.5° | 119.6° |
C30 | C29 | H291 | 119.5° | 119.6° |
C29 | C30 | H301 | 120.0° | 120.1° |
H101 | C10 | H102 | 109.5° | 109.5° |
H111 | C11 | H112 | 109.5° | 109.5° |
H111 | C11 | H113 | 109.5° | 109.5° |
H112 | C11 | H113 | 109.4° | 109.5° |
H151 | C15 | H152 | 109.4° | 109.4° |
H211 | C21 | H212 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | N03 | C21 | 179.3° | 179.7° |
O01 | C02 | N03 | C04 | 179.4° | 5.0° |
O01 | C02 | N03 | C15 | 1.5° | 175.1° |
O01 | C02 | C21 | N22 | 6.3° | 1.7° |
O01 | C02 | C21 | H211 | 114.1° | 121.7° |
O01 | C02 | C21 | H212 | 126.6° | 118.2° |
C02 | N03 | C04 | C15 | 179.2° | 180.0° |
C02 | N03 | C04 | C05 | 90.2° | 6.8° |
C02 | N03 | C04 | C14 | 92.6° | 173.6° |
C02 | N03 | C15 | C16 | 129.0° | 91.9° |
N03 | C02 | C21 | N22 | 174.5° | 178.6° |
C02 | N03 | C15 | H151 | 9.1° | 148.1° |
C02 | N03 | C15 | H152 | 111.2° | 28.1° |
N03 | C02 | C21 | H211 | 65.2° | 58.6° |
N03 | C02 | C21 | H212 | 54.1° | 61.5° |
C21 | C02 | N03 | C04 | 1.3° | 175.3° |
C21 | C02 | N03 | C15 | 177.9° | 4.7° |
C02 | C21 | N22 | H211 | 120.3° | 120.0° |
C02 | C21 | N22 | H212 | 120.4° | 120.0° |
C02 | C21 | N22 | N23 | 90.3° | 90.1° |
C02 | C21 | N22 | C26 | 88.2° | 90.3° |
C02 | C21 | H211 | H212 | 119.0° | 120.0° |
N03 | C04 | C05 | C14 | 177.1° | 179.6° |
N03 | C04 | C05 | C06 | 176.8° | 180.0° |
N03 | C04 | C14 | C13 | 176.8° | 179.8° |
C04 | N03 | C15 | C16 | 50.2° | 88.1° |
N03 | C04 | C05 | H051 | 3.2° | 0.1° |
N03 | C04 | C14 | H141 | 3.2° | 0.1° |
C04 | N03 | C15 | H151 | 170.1° | 31.9° |
C04 | N03 | C15 | H152 | 69.6° | 151.9° |
C15 | N03 | C04 | C05 | 89.0° | 173.2° |
C15 | N03 | C04 | C14 | 88.2° | 6.4° |
N03 | C15 | C16 | H151 | 119.8° | 120.0° |
N03 | C15 | C16 | H152 | 119.8° | 120.1° |
N03 | C15 | C16 | C17 | 96.0° | 86.2° |
N03 | C15 | C16 | C20 | 81.6° | 94.0° |
N03 | C15 | H151 | H152 | 120.5° | 120.0° |
C04 | C05 | C06 | H051 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.1° | 0.1° |
C05 | C04 | C14 | C13 | 0.5° | 0.5° |
C04 | C05 | C06 | H061 | 179.9° | 179.9° |
C05 | C04 | C14 | H141 | 179.5° | 179.7° |
C14 | C04 | C05 | C06 | 0.3° | 0.3° |
C04 | C14 | C13 | C07 | 0.5° | 0.4° |
C04 | C14 | C13 | H141 | 180.0° | 179.8° |
C14 | C04 | C05 | H051 | 179.7° | 179.7° |
C04 | C14 | C13 | H131 | 179.5° | 179.7° |
C05 | C06 | C07 | H061 | 180.0° | 180.0° |
C05 | C06 | C07 | N08 | 179.6° | 179.9° |
C05 | C06 | C07 | C13 | 0.0° | 0.0° |
C06 | C07 | N08 | C13 | 179.6° | 180.0° |
C06 | C07 | N08 | C09 | 160.0° | 145.5° |
C06 | C07 | C13 | C14 | 0.2° | 0.2° |
C07 | C06 | C05 | H051 | 179.9° | 180.0° |
C06 | C07 | N08 | H081 | 20.0° | 34.5° |
C06 | C07 | C13 | H131 | 179.8° | 179.9° |
C07 | N08 | C09 | H081 | 180.0° | 179.9° |
C07 | N08 | C09 | C10 | 179.3° | 174.7° |
C07 | N08 | C09 | O12 | 1.2° | 5.3° |
N08 | C07 | C13 | C14 | 179.8° | 179.8° |
N08 | C07 | C06 | H061 | 0.4° | 0.0° |
N08 | C07 | C13 | H131 | 0.2° | 0.1° |
C13 | C07 | N08 | C09 | 20.4° | 34.6° |
C07 | C13 | C14 | H131 | 180.0° | 179.9° |
C13 | C07 | C06 | H061 | 180.0° | 180.0° |
C13 | C07 | N08 | H081 | 159.6° | 145.5° |
C07 | C13 | C14 | H141 | 179.6° | 179.8° |
N08 | C09 | C10 | O12 | 179.5° | 180.0° |
N08 | C09 | C10 | C11 | 153.8° | 180.0° |
N08 | C09 | C10 | H101 | 33.3° | 60.0° |
N08 | C09 | C10 | H102 | 85.7° | 60.0° |
C09 | C10 | C11 | H101 | 120.4° | 120.0° |
C09 | C10 | C11 | H102 | 120.5° | 120.0° |
C10 | C09 | N08 | H081 | 0.7° | 5.4° |
C09 | C10 | H101 | H102 | 118.6° | 120.0° |
C09 | C10 | C11 | H111 | 180.0° | 180.0° |
C09 | C10 | C11 | H112 | 60.0° | 60.0° |
C09 | C10 | C11 | H113 | 60.0° | 60.0° |
O12 | C09 | C10 | C11 | 25.7° | 0.0° |
O12 | C09 | N08 | H081 | 178.8° | 174.7° |
O12 | C09 | C10 | H101 | 146.2° | 120.0° |
O12 | C09 | C10 | H102 | 94.8° | 120.0° |
C11 | C10 | H101 | H102 | 118.6° | 120.0° |
C10 | C11 | H111 | H112 | 120.0° | 120.0° |
C10 | C11 | H111 | H113 | 120.0° | 120.0° |
C10 | C11 | H112 | H113 | 120.0° | 120.0° |
C15 | C16 | C17 | C20 | 178.0° | 179.8° |
C15 | C16 | C17 | S18 | 178.0° | 179.9° |
C15 | C16 | C20 | C19 | 178.2° | 179.7° |
C16 | C15 | H151 | H152 | 120.5° | 119.9° |
C15 | C16 | C17 | H171 | 2.0° | 0.0° |
C15 | C16 | C20 | H201 | 1.8° | 0.1° |
C16 | C17 | S18 | H171 | 180.0° | 180.0° |
C16 | C17 | S18 | C19 | 0.1° | 0.0° |
C17 | C16 | C20 | C19 | 0.2° | 0.4° |
C17 | C16 | C15 | H151 | 144.1° | 33.8° |
C17 | C16 | C15 | H152 | 23.8° | 153.7° |
C17 | C16 | C20 | H201 | 179.8° | 179.8° |
C20 | C16 | C17 | S18 | 0.0° | 0.2° |
C16 | C20 | C19 | S18 | 0.3° | 0.4° |
C16 | C20 | C19 | H201 | 180.0° | 179.8° |
C20 | C16 | C15 | H151 | 38.3° | 146.0° |
C20 | C16 | C15 | H152 | 158.6° | 26.1° |
C20 | C16 | C17 | H171 | 180.0° | 179.8° |
C16 | C20 | C19 | H191 | 179.7° | 179.8° |
C17 | S18 | C19 | C20 | 0.3° | 0.2° |
C17 | S18 | C19 | H191 | 179.7° | 179.9° |
S18 | C19 | C20 | H191 | 180.0° | 179.8° |
C19 | S18 | C17 | H171 | 179.9° | 180.0° |
S18 | C19 | C20 | H201 | 179.7° | 179.8° |
C21 | N22 | N23 | C26 | 178.7° | 179.7° |
C21 | N22 | N23 | N24 | 179.0° | 180.0° |
C21 | N22 | C26 | C25 | 179.0° | 179.9° |
C21 | N22 | C26 | C27 | 0.2° | 0.0° |
N22 | C21 | H211 | H212 | 118.9° | 120.0° |
N22 | N23 | N24 | C25 | 0.3° | 0.1° |
N23 | N22 | C26 | C25 | 0.3° | 0.4° |
N23 | N22 | C26 | C27 | 178.5° | 179.7° |
N23 | N22 | C21 | H211 | 30.0° | 30.0° |
N23 | N22 | C21 | H212 | 149.3° | 150.0° |
C26 | N22 | N23 | N24 | 0.3° | 0.3° |
N22 | C26 | C25 | N24 | 0.1° | 0.4° |
N22 | C26 | C25 | C27 | 179.0° | 179.9° |
N22 | C26 | C25 | C30 | 179.9° | 179.8° |
N22 | C26 | C27 | C28 | 179.6° | 180.0° |
C26 | N22 | C21 | H211 | 151.5° | 149.7° |
C26 | N22 | C21 | H212 | 32.2° | 29.7° |
N22 | C26 | C27 | H271 | 0.4° | 0.0° |
N23 | N24 | C25 | C26 | 0.1° | 0.2° |
N23 | N24 | C25 | C30 | 179.6° | 180.0° |
N24 | C25 | C26 | C30 | 179.8° | 179.8° |
N24 | C25 | C26 | C27 | 178.9° | 179.7° |
N24 | C25 | C30 | C29 | 179.6° | 179.2° |
N24 | C25 | C30 | H301 | 0.4° | 0.0° |
C25 | C26 | C27 | C28 | 1.7° | 0.2° |
C26 | C25 | C30 | C29 | 0.1° | 0.5° |
C25 | C26 | C27 | H271 | 178.3° | 179.8° |
C26 | C25 | C30 | H301 | 179.9° | 179.7° |
C30 | C25 | C26 | C27 | 0.9° | 0.1° |
C25 | C30 | C29 | C28 | 0.2° | 0.8° |
C25 | C30 | C29 | H301 | 180.0° | 179.2° |
C25 | C30 | C29 | H291 | 179.8° | 179.7° |
C26 | C27 | C28 | H271 | 180.0° | 180.0° |
C26 | C27 | C28 | C29 | 1.7° | 0.0° |
C26 | C27 | C28 | H281 | 178.3° | 180.0° |
C27 | C28 | C29 | H281 | 180.0° | 179.9° |
C27 | C28 | C29 | C30 | 1.0° | 0.5° |
C27 | C28 | C29 | H291 | 179.0° | 180.0° |
C28 | C29 | C30 | H291 | 180.0° | 179.5° |
C29 | C28 | C27 | H271 | 178.3° | 179.9° |
C28 | C29 | C30 | H301 | 179.8° | 179.9° |
C30 | C29 | C28 | H281 | 179.0° | 179.6° |
H051 | C05 | C06 | H061 | 0.1° | 0.0° |
H101 | C10 | C11 | H111 | 59.6° | 60.0° |
H101 | C10 | C11 | H112 | 179.6° | 180.0° |
H101 | C10 | C11 | H113 | 60.5° | 60.0° |
H102 | C10 | C11 | H111 | 59.5° | 60.0° |
H102 | C10 | C11 | H112 | 60.5° | 60.0° |
H102 | C10 | C11 | H113 | 179.5° | NaN° |
H111 | C11 | H112 | H113 | 120.0° | 120.0° |
H131 | C13 | C14 | H141 | 0.4° | 0.1° |
H191 | C19 | C20 | H201 | 0.3° | 0.0° |
H271 | C27 | C28 | H281 | 1.7° | 0.0° |
H281 | C28 | C29 | H291 | 1.0° | 0.1° |
H291 | C29 | C30 | H301 | 0.2° | 0.6° |