2I5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | N05 | doub | 1.31Å | 1.32Å | Aromatic |
C04 | N03 | sing | 1.32Å | 1.33Å | Aromatic |
N05 | C06 | sing | 1.33Å | 1.36Å | Aromatic |
N03 | C02 | doub | 1.33Å | 1.33Å | Aromatic |
C26 | C25 | sing | 1.53Å | 1.48Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
C06 | C07 | doub | 1.41Å | 1.38Å | Aromatic |
C06 | N23 | sing | 1.36Å | 1.35Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.45Å | |
C02 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
C25 | C24 | sing | 1.53Å | 1.47Å | |
C24 | N23 | sing | 1.47Å | 1.49Å | |
C24 | C33 | sing | 1.53Å | 1.54Å | |
C07 | C08 | sing | 1.46Å | 1.45Å | Aromatic |
N23 | N22 | sing | 1.40Å | 1.33Å | Aromatic |
O32 | C29 | doub | 1.21Å | 1.18Å | |
C29 | N28 | sing | 1.35Å | 1.45Å | |
C29 | C30 | sing | 1.51Å | 1.53Å | |
C27 | N28 | sing | 1.47Å | 1.50Å | |
N28 | C33 | sing | 1.47Å | 1.50Å | |
C30 | C31 | sing | 1.53Å | 1.52Å | |
C08 | N22 | doub | 1.31Å | 1.32Å | Aromatic |
C08 | C09 | sing | 1.48Å | 1.52Å | |
C09 | N21 | sing | 1.34Å | 1.33Å | Aromatic |
C09 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
N21 | N20 | doub | 1.29Å | 1.36Å | Aromatic |
C10 | N11 | sing | 1.36Å | 1.31Å | Aromatic |
N20 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
N11 | C12 | sing | 1.40Å | 1.45Å | |
C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
O19 | C18 | sing | 1.36Å | 1.40Å | |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | BR15 | sing | 1.89Å | 1.94Å | |
C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.09Å | 1.10Å | |
C26 | H5 | sing | 1.09Å | 1.10Å | |
C26 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C25 | H9 | sing | 1.09Å | 1.10Å | |
C25 | H10 | sing | 1.09Å | 1.10Å | |
C27 | H11 | sing | 1.09Å | 1.10Å | |
C27 | H12 | sing | 1.09Å | 1.10Å | |
C30 | H13 | sing | 1.09Å | 1.10Å | |
C30 | H14 | sing | 1.09Å | 1.10Å | |
C31 | H15 | sing | 1.09Å | 1.10Å | |
C31 | H16 | sing | 1.09Å | 1.10Å | |
C31 | H17 | sing | 1.09Å | 1.10Å | |
C33 | H18 | sing | 1.09Å | 1.10Å | |
C33 | H19 | sing | 1.09Å | 1.10Å | |
N01 | H20 | sing | 0.97Å | 1.00Å | |
N01 | H21 | sing | 0.97Å | 1.00Å | |
O19 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N05 | C04 | N03 | 121.6° | 122.7° |
C04 | N05 | C06 | 120.7° | 120.7° |
N05 | C04 | H7 | 119.2° | 118.7° |
C04 | N03 | C02 | 121.0° | 121.1° |
N03 | C04 | H7 | 119.2° | 118.6° |
N05 | C06 | C07 | 119.9° | 118.6° |
N05 | C06 | N23 | 132.8° | 134.5° |
N03 | C02 | N01 | 119.1° | 120.8° |
N03 | C02 | C07 | 119.5° | 118.4° |
C25 | C26 | C27 | 112.3° | 109.3° |
C26 | C25 | C24 | 111.8° | 109.5° |
C25 | C26 | H5 | 108.8° | 109.5° |
C25 | C26 | H6 | 108.7° | 109.5° |
C26 | C25 | H9 | 108.9° | 109.5° |
C26 | C25 | H10 | 108.9° | 109.5° |
C26 | C27 | N28 | 111.3° | 108.7° |
C27 | C26 | H5 | 108.8° | 109.5° |
C27 | C26 | H6 | 108.8° | 109.5° |
C26 | C27 | H11 | 109.0° | 109.6° |
C26 | C27 | H12 | 109.0° | 109.5° |
C07 | C06 | N23 | 107.4° | 106.9° |
C06 | C07 | C02 | 117.4° | 118.6° |
C06 | C07 | C08 | 104.7° | 106.4° |
C06 | N23 | C24 | 124.5° | 125.3° |
C06 | N23 | N22 | 111.2° | 109.5° |
N01 | C02 | C07 | 121.5° | 120.8° |
C02 | N01 | H20 | 109.5° | 120.0° |
C02 | N01 | H21 | 109.5° | 120.0° |
C02 | C07 | C08 | 138.0° | 135.0° |
C25 | C24 | N23 | 107.7° | 109.5° |
C25 | C24 | C33 | 112.0° | 109.3° |
C25 | C24 | H4 | 109.2° | 109.5° |
C24 | C25 | H9 | 108.8° | 109.4° |
C24 | C25 | H10 | 108.9° | 109.4° |
N23 | C24 | C33 | 110.5° | 109.5° |
C24 | N23 | N22 | 124.3° | 125.2° |
N23 | C24 | H4 | 109.0° | 109.5° |
C24 | C33 | N28 | 110.9° | 108.8° |
C33 | C24 | H4 | 108.3° | 109.5° |
C24 | C33 | H18 | 109.1° | 109.6° |
C24 | C33 | H19 | 109.1° | 109.6° |
C07 | C08 | N22 | 108.3° | 107.4° |
C07 | C08 | C09 | 127.6° | 126.3° |
N23 | N22 | C08 | 108.5° | 109.8° |
O32 | C29 | N28 | 119.4° | 120.0° |
O32 | C29 | C30 | 120.2° | 120.0° |
N28 | C29 | C30 | 120.4° | 120.0° |
C29 | N28 | C27 | 124.0° | 120.6° |
C29 | N28 | C33 | 125.5° | 120.6° |
C29 | C30 | C31 | 110.2° | 109.4° |
C29 | C30 | H13 | 109.3° | 109.4° |
C29 | C30 | H14 | 109.3° | 109.5° |
C27 | N28 | C33 | 110.5° | 118.8° |
N28 | C27 | H11 | 109.0° | 109.6° |
N28 | C27 | H12 | 109.0° | 109.7° |
N28 | C33 | H18 | 109.1° | 109.6° |
N28 | C33 | H19 | 109.1° | 109.7° |
C31 | C30 | H13 | 109.3° | 109.5° |
C31 | C30 | H14 | 109.3° | 109.5° |
C30 | C31 | H15 | 109.5° | 109.5° |
C30 | C31 | H16 | 109.5° | 109.4° |
C30 | C31 | H17 | 109.5° | 109.4° |
N22 | C08 | C09 | 124.1° | 126.3° |
C08 | C09 | N21 | 126.7° | 125.7° |
C08 | C09 | C10 | 125.7° | 125.6° |
N21 | C09 | C10 | 107.6° | 108.7° |
C09 | N21 | N20 | 107.8° | 109.8° |
C09 | C10 | N11 | 107.7° | 106.6° |
C09 | C10 | H1 | 126.2° | 126.7° |
N21 | N20 | N11 | 107.8° | 108.3° |
C10 | N11 | N20 | 109.0° | 106.5° |
C10 | N11 | C12 | 127.0° | 126.7° |
N11 | C10 | H1 | 126.1° | 126.7° |
N20 | N11 | C12 | 123.9° | 126.7° |
N11 | C12 | C13 | 117.6° | 120.1° |
N11 | C12 | C18 | 122.7° | 120.1° |
C13 | C12 | C18 | 119.8° | 119.8° |
C12 | C13 | C14 | 120.4° | 120.0° |
C12 | C13 | H2 | 119.8° | 120.0° |
C12 | C18 | O19 | 121.3° | 120.1° |
C12 | C18 | C17 | 119.7° | 119.8° |
C13 | C14 | BR15 | 119.1° | 119.9° |
C13 | C14 | C16 | 120.1° | 120.1° |
C14 | C13 | H2 | 119.8° | 120.0° |
O19 | C18 | C17 | 119.0° | 120.1° |
C18 | O19 | H22 | 109.5° | 114.1° |
C18 | C17 | C16 | 120.3° | 120.0° |
C18 | C17 | H3 | 119.9° | 120.0° |
BR15 | C14 | C16 | 120.8° | 120.0° |
C14 | C16 | C17 | 119.8° | 120.2° |
C14 | C16 | H8 | 120.1° | 119.9° |
C16 | C17 | H3 | 119.8° | 120.0° |
C17 | C16 | H8 | 120.1° | 119.9° |
H5 | C26 | H6 | 109.4° | 109.6° |
H9 | C25 | H10 | 109.5° | 109.4° |
H11 | C27 | H12 | 109.4° | 109.7° |
H13 | C30 | H14 | 109.5° | 109.5° |
H15 | C31 | H16 | 109.4° | 109.5° |
H15 | C31 | H17 | 109.4° | 109.5° |
H16 | C31 | H17 | 109.5° | 109.5° |
H18 | C33 | H19 | 109.5° | 109.6° |
H20 | N01 | H21 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N05 | C04 | N03 | H7 | 180.0° | 179.8° |
N05 | C04 | N03 | C02 | 0.1° | 0.1° |
C04 | N05 | C06 | C07 | 0.0° | 0.2° |
C04 | N05 | C06 | N23 | 179.8° | 179.7° |
N03 | C04 | N05 | C06 | 0.1° | 0.2° |
C04 | N03 | C02 | N01 | 179.9° | 179.9° |
C04 | N03 | C02 | C07 | 0.1° | 0.4° |
N05 | C06 | C07 | N23 | 179.8° | 179.9° |
N05 | C06 | C07 | C02 | 0.0° | 0.0° |
N05 | C06 | N23 | C24 | 0.6° | 0.1° |
N05 | C06 | C07 | C08 | 179.9° | 180.0° |
N05 | C06 | N23 | N22 | 179.9° | 179.9° |
C06 | N05 | C04 | H7 | 179.9° | 180.0° |
N03 | C02 | C07 | C06 | 0.0° | 0.3° |
N03 | C02 | N01 | C07 | 180.0° | 179.7° |
N03 | C02 | C07 | C08 | 179.8° | 179.7° |
C02 | N03 | C04 | H7 | 179.9° | 179.7° |
N03 | C02 | N01 | H20 | 0.0° | 161.8° |
N03 | C02 | N01 | H21 | 120.0° | 18.2° |
C25 | C26 | C27 | H5 | 120.4° | 119.9° |
C25 | C26 | C27 | H6 | 120.4° | 119.9° |
C26 | C25 | C24 | H9 | 120.4° | 120.0° |
C26 | C25 | C24 | H10 | 120.4° | 120.1° |
C26 | C25 | C24 | N23 | 175.6° | 178.7° |
C26 | C25 | C24 | C33 | 53.8° | 61.4° |
C25 | C26 | C27 | N28 | 54.4° | 54.7° |
C26 | C25 | C24 | H4 | 66.2° | 58.6° |
C25 | C26 | H5 | H6 | 118.7° | 120.1° |
C26 | C25 | H9 | H10 | 118.9° | 120.0° |
C25 | C26 | C27 | H11 | 65.9° | 65.1° |
C25 | C26 | C27 | H12 | 174.7° | 174.4° |
C27 | C26 | C25 | C24 | 53.4° | 61.4° |
C26 | C27 | N28 | C29 | 124.0° | 126.4° |
C26 | C27 | N28 | H11 | 120.3° | 119.8° |
C26 | C27 | N28 | H12 | 120.3° | 119.7° |
C26 | C27 | N28 | C33 | 55.5° | 53.7° |
C27 | C26 | H5 | H6 | 118.7° | 120.1° |
C27 | C26 | C25 | H9 | 173.7° | 58.6° |
C27 | C26 | C25 | H10 | 67.0° | 178.6° |
C26 | C27 | H11 | H12 | 119.2° | 120.3° |
C06 | C07 | C02 | N01 | 180.0° | 180.0° |
C06 | C07 | C02 | C08 | 179.8° | 180.0° |
C07 | C06 | N23 | C24 | 179.6° | 180.0° |
C07 | C06 | N23 | N22 | 0.3° | 0.0° |
C06 | C07 | C08 | N22 | 0.2° | 0.0° |
C06 | C07 | C08 | C09 | 179.6° | 180.0° |
N23 | C06 | C07 | C02 | 179.8° | 180.0° |
C06 | N23 | C24 | C25 | 117.4° | 120.1° |
C06 | N23 | C24 | N22 | 179.2° | 179.9° |
C06 | N23 | C24 | C33 | 119.9° | 120.0° |
N23 | C06 | C07 | C08 | 0.3° | 0.0° |
C06 | N23 | N22 | C08 | 0.2° | 0.0° |
C06 | N23 | C24 | H4 | 0.9° | 0.1° |
N01 | C02 | C07 | C08 | 0.2° | 0.0° |
C02 | N01 | H20 | H21 | 120.0° | 180.0° |
C02 | C07 | C08 | N22 | 180.0° | 180.0° |
C02 | C07 | C08 | C09 | 0.6° | 0.0° |
C07 | C02 | N01 | H20 | 180.0° | 18.5° |
C07 | C02 | N01 | H21 | 60.0° | 161.5° |
C25 | C24 | N23 | C33 | 122.7° | 119.9° |
C25 | C24 | N23 | H4 | 118.4° | 120.0° |
C25 | C24 | C33 | H4 | 120.5° | 120.0° |
C25 | C24 | N23 | N22 | 61.7° | 59.8° |
C25 | C24 | C33 | N28 | 55.4° | 54.6° |
C24 | C25 | C26 | H5 | 173.8° | 178.7° |
C24 | C25 | C26 | H6 | 67.1° | 58.6° |
C24 | C25 | H9 | H10 | 118.9° | 119.9° |
C25 | C24 | C33 | H18 | 175.6° | 174.4° |
C25 | C24 | C33 | H19 | 64.8° | 65.3° |
N23 | C24 | C33 | H4 | 119.4° | 120.1° |
N23 | C24 | C33 | N28 | 175.5° | 174.6° |
C24 | N23 | N22 | C08 | 179.4° | 179.9° |
N23 | C24 | C25 | H9 | 64.1° | 61.3° |
N23 | C24 | C25 | H10 | 55.2° | 58.6° |
N23 | C24 | C33 | H18 | 64.3° | 65.6° |
N23 | C24 | C33 | H19 | 55.3° | 54.6° |
C33 | C24 | N23 | N22 | 61.0° | 60.1° |
C24 | C33 | N28 | C29 | 123.6° | 126.4° |
C24 | C33 | N28 | C27 | 55.8° | 53.7° |
C24 | C33 | N28 | H18 | 120.2° | 119.8° |
C24 | C33 | N28 | H19 | 120.2° | 119.8° |
C33 | C24 | C25 | H9 | 174.2° | 58.7° |
C33 | C24 | C25 | H10 | 66.5° | 178.6° |
C24 | C33 | H18 | H19 | 119.4° | 120.2° |
C07 | C08 | N22 | N23 | 0.0° | 0.0° |
C07 | C08 | N22 | C09 | 179.4° | 179.9° |
C07 | C08 | C09 | N21 | 9.5° | 27.1° |
C07 | C08 | C09 | C10 | 171.4° | 152.9° |
N23 | N22 | C08 | C09 | 179.4° | 180.0° |
N22 | N23 | C24 | H4 | 179.9° | 179.9° |
O32 | C29 | N28 | C30 | 179.6° | 180.0° |
O32 | C29 | N28 | C27 | 0.5° | 180.0° |
O32 | C29 | N28 | C33 | 179.8° | 0.0° |
O32 | C29 | C30 | C31 | 62.4° | 0.0° |
O32 | C29 | C30 | H13 | 57.7° | 120.0° |
O32 | C29 | C30 | H14 | 177.5° | 120.0° |
C29 | N28 | C27 | C33 | 179.4° | 180.0° |
N28 | C29 | C30 | C31 | 117.1° | 180.0° |
C29 | N28 | C27 | H11 | 115.8° | 113.8° |
C29 | N28 | C27 | H12 | 3.7° | 6.6° |
N28 | C29 | C30 | H13 | 122.7° | 60.0° |
N28 | C29 | C30 | H14 | 3.0° | 60.0° |
C29 | N28 | C33 | H18 | 3.4° | 6.6° |
C29 | N28 | C33 | H19 | 116.2° | 113.8° |
C30 | C29 | N28 | C27 | 179.9° | 0.0° |
C30 | C29 | N28 | C33 | 0.6° | 180.0° |
C29 | C30 | C31 | H13 | 120.1° | 119.9° |
C29 | C30 | C31 | H14 | 120.1° | 120.0° |
C29 | C30 | H13 | H14 | 119.7° | 120.0° |
C29 | C30 | C31 | H15 | 180.0° | 60.0° |
C29 | C30 | C31 | H16 | 60.0° | 180.0° |
C29 | C30 | C31 | H17 | 60.0° | 60.0° |
N28 | C27 | C26 | H5 | 174.9° | 174.6° |
N28 | C27 | C26 | H6 | 66.0° | 65.3° |
N28 | C27 | H11 | H12 | 119.2° | 120.5° |
C27 | N28 | C33 | H18 | 176.1° | 173.4° |
C27 | N28 | C33 | H19 | 64.4° | 66.2° |
N28 | C33 | C24 | H4 | 65.1° | 65.3° |
C33 | N28 | C27 | H11 | 64.8° | 66.1° |
C33 | N28 | C27 | H12 | 175.8° | 173.4° |
N28 | C33 | H18 | H19 | 119.3° | 120.5° |
C31 | C30 | H13 | H14 | 119.7° | 120.0° |
C30 | C31 | H15 | H16 | 120.0° | 120.0° |
C30 | C31 | H15 | H17 | 120.0° | 119.9° |
C30 | C31 | H16 | H17 | 120.0° | 119.9° |
N22 | C08 | C09 | N21 | 169.8° | 152.8° |
N22 | C08 | C09 | C10 | 9.4° | 27.2° |
C08 | C09 | N21 | C10 | 179.3° | 180.0° |
C08 | C09 | N21 | N20 | 179.5° | 179.8° |
C08 | C09 | C10 | N11 | 179.2° | 180.0° |
C08 | C09 | C10 | H1 | 0.8° | 0.3° |
N21 | C09 | C10 | N11 | 0.1° | 0.0° |
C09 | N21 | N20 | N11 | 0.4° | 0.3° |
N21 | C09 | C10 | H1 | 179.9° | 179.7° |
C10 | C09 | N21 | N20 | 0.2° | 0.2° |
C09 | C10 | N11 | H1 | 180.0° | 179.7° |
C09 | C10 | N11 | N20 | 0.3° | 0.2° |
C09 | C10 | N11 | C12 | 179.6° | 179.8° |
N21 | N20 | N11 | C10 | 0.5° | 0.3° |
N21 | N20 | N11 | C12 | 179.7° | 179.6° |
C10 | N11 | N20 | C12 | 179.2° | 180.0° |
C10 | N11 | C12 | C13 | 147.4° | 0.1° |
C10 | N11 | C12 | C18 | 33.0° | 180.0° |
N20 | N11 | C12 | C13 | 31.8° | 180.0° |
N20 | N11 | C12 | C18 | 147.9° | 0.1° |
N20 | N11 | C10 | H1 | 179.7° | 179.9° |
N11 | C12 | C13 | C18 | 179.7° | 179.9° |
N11 | C12 | C13 | C14 | 179.8° | 180.0° |
N11 | C12 | C18 | O19 | 0.2° | 0.1° |
N11 | C12 | C18 | C17 | 179.9° | 179.4° |
C12 | N11 | C10 | H1 | 0.5° | 0.0° |
N11 | C12 | C13 | H2 | 0.1° | 0.3° |
C12 | C13 | C14 | H2 | 180.0° | 179.7° |
C13 | C12 | C18 | O19 | 179.9° | 180.0° |
C13 | C12 | C18 | C17 | 0.2° | 0.5° |
C12 | C13 | C14 | BR15 | 179.9° | 179.7° |
C12 | C13 | C14 | C16 | 0.0° | 0.3° |
C18 | C12 | C13 | C14 | 0.2° | 0.1° |
C12 | C18 | O19 | C17 | 179.9° | 179.5° |
C12 | C18 | C17 | C16 | 0.2° | 0.9° |
C18 | C12 | C13 | H2 | 179.8° | 179.7° |
C12 | C18 | C17 | H3 | 179.8° | 179.8° |
C12 | C18 | O19 | H22 | 180.0° | 90.0° |
C13 | C14 | BR15 | C16 | 179.9° | 179.9° |
C13 | C14 | C16 | C17 | 0.1° | 0.0° |
C13 | C14 | C16 | H8 | 179.9° | 179.4° |
O19 | C18 | C17 | C16 | 179.9° | 179.7° |
O19 | C18 | C17 | H3 | 0.1° | 0.3° |
C18 | C17 | C16 | C14 | 0.0° | 0.6° |
C18 | C17 | C16 | H3 | 180.0° | 179.4° |
C18 | C17 | C16 | H8 | 180.0° | 180.0° |
C17 | C18 | O19 | H22 | 0.1° | 90.6° |
BR15 | C14 | C16 | C17 | 180.0° | 180.0° |
BR15 | C14 | C13 | H2 | 0.1° | 0.0° |
BR15 | C14 | C16 | H8 | 0.0° | 0.5° |
C14 | C16 | C17 | H8 | 180.0° | 179.5° |
C16 | C14 | C13 | H2 | 180.0° | 180.0° |
C14 | C16 | C17 | H3 | 180.0° | 180.0° |
H3 | C17 | C16 | H8 | 0.0° | 0.6° |
H4 | C24 | C25 | H9 | 54.2° | 178.7° |
H4 | C24 | C25 | H10 | 173.5° | 61.4° |
H4 | C24 | C33 | H18 | 55.1° | 54.5° |
H4 | C24 | C33 | H19 | 174.7° | 174.7° |
H5 | C26 | C25 | H9 | 65.8° | 61.3° |
H5 | C26 | C25 | H10 | 53.5° | 58.7° |
H5 | C26 | C27 | H11 | 54.6° | 54.8° |
H5 | C26 | C27 | H12 | 64.9° | 65.6° |
H6 | C26 | C25 | H9 | 53.3° | 178.6° |
H6 | C26 | C25 | H10 | 172.6° | 61.4° |
H6 | C26 | C27 | H11 | 173.7° | 174.9° |
H6 | C26 | C27 | H12 | 54.3° | 54.5° |
H13 | C30 | C31 | H15 | 59.9° | 60.0° |
H13 | C30 | C31 | H16 | 179.8° | 60.1° |
H13 | C30 | C31 | H17 | 60.1° | 179.9° |
H14 | C30 | C31 | H15 | 59.9° | NaN° |
H14 | C30 | C31 | H16 | 60.1° | 60.0° |
H14 | C30 | C31 | H17 | 179.9° | 60.0° |
H15 | C31 | H16 | H17 | 120.0° | 120.1° |