TBA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C11 | sing | 1.48Å | 1.58Å | |
N1 | C21 | sing | 1.54Å | 1.60Å | |
N1 | C31 | sing | 1.53Å | 1.56Å | |
N1 | C41 | sing | 1.54Å | 1.61Å | |
C11 | C12 | sing | 1.52Å | 1.55Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C12 | C13 | sing | 1.53Å | 83.18Å | |
C12 | H121 | sing | 1.10Å | 1.10Å | |
C12 | H122 | sing | 1.10Å | 1.10Å | |
C21 | C22 | sing | 1.52Å | 1.57Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C22 | C23 | sing | 1.53Å | 80.58Å | |
C22 | H221 | sing | 1.10Å | 1.10Å | |
C22 | H222 | sing | 1.10Å | 1.10Å | |
C31 | C32 | sing | 1.52Å | 1.62Å | |
C31 | H311 | sing | 1.09Å | 1.10Å | |
C31 | H312 | sing | 1.09Å | 1.10Å | |
C32 | C33 | sing | 1.53Å | 79.40Å | |
C32 | H321 | sing | 1.10Å | 1.10Å | |
C32 | H322 | sing | 1.10Å | 1.10Å | |
C41 | C42 | sing | 1.52Å | 1.66Å | |
C41 | H411 | sing | 1.09Å | 1.10Å | |
C41 | H412 | sing | 1.09Å | 1.10Å | |
C42 | C43 | sing | 1.53Å | 82.17Å | |
C42 | H421 | sing | 1.10Å | 1.10Å | |
C42 | H422 | sing | 1.10Å | 1.10Å | |
C13 | C14 | sing | 1.52Å | 0.00Å | |
C13 | H131 | sing | 1.10Å | 0.00Å | |
C13 | H132 | sing | 1.10Å | 0.00Å | |
C14 | H141 | sing | 1.09Å | 0.00Å | |
C14 | H142 | sing | 1.10Å | 0.00Å | |
C14 | H143 | sing | 1.09Å | 0.00Å | |
C23 | C24 | sing | 1.52Å | 0.00Å | |
C23 | H231 | sing | 1.10Å | 0.00Å | |
C23 | H232 | sing | 1.10Å | 0.00Å | |
C24 | H241 | sing | 1.09Å | 0.00Å | |
C24 | H242 | sing | 1.10Å | 0.00Å | |
C24 | H243 | sing | 1.09Å | 0.00Å | |
C33 | C34 | sing | 1.52Å | 0.00Å | |
C33 | H331 | sing | 1.10Å | 0.00Å | |
C33 | H332 | sing | 1.10Å | 0.00Å | |
C34 | H341 | sing | 1.10Å | 0.00Å | |
C34 | H342 | sing | 1.09Å | 0.00Å | |
C34 | H343 | sing | 1.09Å | 0.00Å | |
C43 | C44 | sing | 1.52Å | 0.00Å | |
C43 | H431 | sing | 1.10Å | 0.00Å | |
C43 | H432 | sing | 1.10Å | 0.00Å | |
C44 | H441 | sing | 1.10Å | 0.00Å | |
C44 | H442 | sing | 1.09Å | 0.00Å | |
C44 | H443 | sing | 1.10Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | N1 | C21 | 102.8° | 110.8° |
C11 | N1 | C31 | 110.3° | 110.9° |
C11 | N1 | C41 | 107.5° | 110.8° |
N1 | C11 | C12 | 115.3° | 109.1° |
N1 | C11 | H111 | 107.6° | 106.9° |
N1 | C11 | H112 | 106.2° | 106.9° |
C21 | N1 | C31 | 122.5° | 108.1° |
C21 | N1 | C41 | 104.6° | 108.0° |
N1 | C21 | C22 | 115.0° | 109.2° |
N1 | C21 | H211 | 107.7° | 106.9° |
N1 | C21 | H212 | 106.4° | 106.9° |
C31 | N1 | C41 | 108.3° | 108.1° |
N1 | C31 | C32 | 119.9° | 109.2° |
N1 | C31 | H311 | 106.1° | 106.9° |
N1 | C31 | H312 | 103.7° | 106.9° |
N1 | C41 | C42 | 124.0° | 109.1° |
N1 | C41 | H411 | 104.9° | 106.9° |
N1 | C41 | H412 | 101.5° | 106.8° |
C12 | C11 | H111 | 107.6° | 112.0° |
C12 | C11 | H112 | 106.3° | 112.1° |
C11 | C12 | C13 | 19.1° | 111.0° |
C11 | C12 | H121 | 161.4° | 109.8° |
C11 | C12 | H122 | 162.0° | 109.8° |
H111 | C11 | H112 | 114.2° | 109.7° |
C13 | C12 | H121 | 161.4° | 109.6° |
C13 | C12 | H122 | 162.0° | 109.6° |
C12 | C13 | C14 | 90.0° | 111.5° |
C12 | C13 | H131 | 90.0° | 109.8° |
C12 | C13 | H132 | 90.0° | 109.8° |
H121 | C12 | H122 | 31.4° | 107.0° |
C22 | C21 | H211 | 107.7° | 112.0° |
C22 | C21 | H212 | 106.4° | 112.0° |
C21 | C22 | C23 | 112.7° | 111.1° |
C21 | C22 | H221 | 108.4° | 109.8° |
C21 | C22 | H222 | 107.7° | 109.8° |
H211 | C21 | H212 | 113.9° | 109.7° |
C23 | C22 | H221 | 108.4° | 109.6° |
C23 | C22 | H222 | 107.7° | 109.6° |
C22 | C23 | C24 | 90.0° | 111.5° |
C22 | C23 | H231 | 90.0° | 109.8° |
C22 | C23 | H232 | 90.0° | 109.9° |
H221 | C22 | H222 | 112.0° | 106.9° |
C32 | C31 | H311 | 106.1° | 112.0° |
C32 | C31 | H312 | 103.7° | 112.0° |
C31 | C32 | C33 | 94.7° | 111.0° |
C31 | C32 | H321 | 114.7° | 109.8° |
C31 | C32 | H322 | 117.6° | 109.8° |
H311 | C31 | H312 | 118.1° | 109.6° |
C33 | C32 | H321 | 114.7° | 109.5° |
C33 | C32 | H322 | 117.6° | 109.6° |
C32 | C33 | C34 | 90.0° | 111.5° |
C32 | C33 | H331 | 90.0° | 109.9° |
C32 | C33 | H332 | 90.0° | 109.9° |
H321 | C32 | H322 | 98.7° | 107.0° |
C42 | C41 | H411 | 104.9° | 112.0° |
C42 | C41 | H412 | 101.5° | 112.0° |
C41 | C42 | C43 | 78.1° | 111.0° |
C41 | C42 | H421 | 121.7° | 109.8° |
C41 | C42 | H422 | 126.5° | 109.8° |
H411 | C41 | H412 | 121.7° | 109.7° |
C43 | C42 | H421 | 121.6° | 109.6° |
C43 | C42 | H422 | 126.5° | 109.6° |
C42 | C43 | C44 | 90.0° | 111.5° |
C42 | C43 | H431 | 90.0° | 109.9° |
C42 | C43 | H432 | 90.0° | 109.9° |
H421 | C42 | H422 | 87.5° | 107.0° |
C14 | C13 | H131 | 90.0° | 109.2° |
C14 | C13 | H132 | 90.0° | 109.2° |
C13 | C14 | H141 | 90.0° | 111.0° |
C13 | C14 | H142 | 90.0° | 111.0° |
C13 | C14 | H143 | 90.0° | 110.3° |
H131 | C13 | H132 | 90.0° | 107.3° |
H141 | C14 | H142 | 90.0° | 108.3° |
H141 | C14 | H143 | 90.0° | 108.1° |
H142 | C14 | H143 | 90.0° | 108.1° |
C24 | C23 | H231 | 90.0° | 109.1° |
C24 | C23 | H232 | 90.0° | 109.2° |
C23 | C24 | H241 | 90.0° | 111.0° |
C23 | C24 | H242 | 90.0° | 111.0° |
C23 | C24 | H243 | 90.0° | 110.3° |
H231 | C23 | H232 | 90.0° | 107.2° |
H241 | C24 | H242 | 90.0° | 108.3° |
H241 | C24 | H243 | 90.0° | 108.1° |
H242 | C24 | H243 | 90.0° | 108.1° |
C34 | C33 | H331 | 90.0° | 109.1° |
C34 | C33 | H332 | 90.0° | 109.2° |
C33 | C34 | H341 | 90.0° | 111.0° |
C33 | C34 | H342 | 90.0° | 111.0° |
C33 | C34 | H343 | 90.0° | 110.3° |
H331 | C33 | H332 | 90.0° | 107.2° |
H341 | C34 | H342 | 90.0° | 108.3° |
H341 | C34 | H343 | 90.0° | 108.1° |
H342 | C34 | H343 | 90.0° | 108.1° |
C44 | C43 | H431 | 90.0° | 109.2° |
C44 | C43 | H432 | 90.0° | 109.1° |
C43 | C44 | H441 | 90.0° | 111.0° |
C43 | C44 | H442 | 90.0° | 111.0° |
C43 | C44 | H443 | 90.0° | 110.2° |
H431 | C43 | H432 | 90.0° | 107.2° |
H441 | C44 | H442 | 90.0° | 108.4° |
H441 | C44 | H443 | 90.0° | 108.1° |
H442 | C44 | H443 | 90.0° | 108.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | N1 | C21 | C31 | 124.5° | 121.7° |
C11 | N1 | C21 | C41 | 112.2° | 121.6° |
C11 | N1 | C31 | C41 | 117.4° | 121.7° |
N1 | C11 | C12 | H111 | 120.0° | 118.1° |
N1 | C11 | C12 | H112 | 117.3° | 118.1° |
N1 | C11 | H111 | H112 | 117.6° | 115.5° |
N1 | C11 | C12 | C13 | 74.6° | 178.1° |
N1 | C11 | C12 | H121 | 165.4° | 60.5° |
N1 | C11 | C12 | H122 | 46.6° | 56.8° |
C11 | N1 | C21 | C22 | 179.5° | 60.0° |
C11 | N1 | C21 | H211 | 59.6° | 178.7° |
C11 | N1 | C21 | H212 | 62.9° | 61.3° |
C11 | N1 | C31 | C32 | 47.6° | 180.0° |
C11 | N1 | C31 | H311 | 72.4° | 58.7° |
C11 | N1 | C31 | H312 | 162.6° | 58.7° |
C11 | N1 | C41 | C42 | 61.9° | 60.0° |
C11 | N1 | C41 | H411 | 178.1° | 61.3° |
C11 | N1 | C41 | H412 | 50.6° | 178.7° |
C21 | N1 | C31 | C41 | 121.6° | 116.7° |
C21 | N1 | C11 | C12 | 52.2° | 60.0° |
C21 | N1 | C11 | H111 | 67.8° | 178.7° |
C21 | N1 | C11 | H112 | 169.6° | 61.4° |
N1 | C21 | C22 | H211 | 120.0° | 118.1° |
N1 | C21 | C22 | H212 | 117.5° | 118.2° |
N1 | C21 | H211 | H212 | 117.7° | 115.5° |
N1 | C21 | C22 | C23 | 66.9° | 178.1° |
N1 | C21 | C22 | H221 | 173.1° | 60.5° |
N1 | C21 | C22 | H222 | 51.7° | 56.8° |
C21 | N1 | C31 | C32 | 168.7° | 58.3° |
C21 | N1 | C31 | H311 | 48.7° | 63.0° |
C21 | N1 | C31 | H312 | 76.4° | 179.7° |
C21 | N1 | C41 | C42 | 170.7° | 178.4° |
C21 | N1 | C41 | H411 | 69.3° | 60.3° |
C21 | N1 | C41 | H412 | 58.2° | 57.1° |
C31 | N1 | C11 | C12 | 175.6° | 180.0° |
C31 | N1 | C11 | H111 | 64.4° | 58.7° |
C31 | N1 | C11 | H112 | 58.2° | 58.7° |
C31 | N1 | C21 | C22 | 55.1° | 61.6° |
C31 | N1 | C21 | H211 | 64.9° | 59.6° |
C31 | N1 | C21 | H212 | 172.6° | 177.0° |
N1 | C31 | C32 | H311 | 120.0° | 118.1° |
N1 | C31 | C32 | H312 | 114.9° | 118.2° |
N1 | C31 | H311 | H312 | 115.7° | 115.5° |
N1 | C31 | C32 | C33 | 171.8° | 178.1° |
N1 | C31 | C32 | H321 | 68.2° | 60.6° |
N1 | C31 | C32 | H322 | 47.2° | 56.8° |
C31 | N1 | C41 | C42 | 57.3° | 61.6° |
C31 | N1 | C41 | H411 | 62.7° | 177.1° |
C31 | N1 | C41 | H412 | 169.7° | 59.6° |
C41 | N1 | C11 | C12 | 57.8° | 60.0° |
C41 | N1 | C11 | H111 | 177.8° | 61.3° |
C41 | N1 | C11 | H112 | 59.6° | 178.7° |
C41 | N1 | C21 | C22 | 68.3° | 178.3° |
C41 | N1 | C21 | H211 | 171.7° | 57.0° |
C41 | N1 | C21 | H212 | 49.2° | 60.3° |
C41 | N1 | C31 | C32 | 69.7° | 58.3° |
C41 | N1 | C31 | H311 | 170.3° | 179.7° |
C41 | N1 | C31 | H312 | 45.2° | 63.0° |
N1 | C41 | C42 | H411 | 120.0° | 118.2° |
N1 | C41 | C42 | H412 | 112.5° | 118.1° |
N1 | C41 | H411 | H412 | 114.0° | 115.5° |
N1 | C41 | C42 | C43 | 56.6° | 178.1° |
N1 | C41 | C42 | H421 | 176.6° | 60.6° |
N1 | C41 | C42 | H422 | 70.3° | 56.8° |
C12 | C11 | H111 | H112 | 117.6° | 125.1° |
C11 | C12 | C13 | H121 | 120.0° | 121.5° |
C11 | C12 | C13 | H122 | 121.3° | 121.4° |
C11 | C12 | H121 | H122 | 148.7° | 119.1° |
C11 | C12 | C13 | C14 | 90.0° | 178.5° |
C11 | C12 | C13 | H131 | 90.0° | 57.4° |
C11 | C12 | C13 | H132 | 90.0° | 60.3° |
H111 | C11 | C12 | C13 | 45.4° | 60.0° |
H111 | C11 | C12 | H121 | 74.6° | 178.6° |
H111 | C11 | C12 | H122 | 166.6° | 61.3° |
H112 | C11 | C12 | C13 | 168.0° | 63.7° |
H112 | C11 | C12 | H121 | 48.1° | 57.6° |
H112 | C11 | C12 | H122 | 70.7° | 175.0° |
C13 | C12 | H121 | H122 | 148.6° | 118.7° |
C12 | C13 | C14 | H131 | 90.0° | 121.5° |
C12 | C13 | C14 | H132 | 90.0° | 121.5° |
C12 | C13 | H131 | H132 | 90.0° | 119.3° |
C12 | C13 | C14 | H141 | 90.0° | 60.3° |
C12 | C13 | C14 | H142 | 90.0° | 60.3° |
C12 | C13 | C14 | H143 | 90.0° | 180.0° |
H121 | C12 | C13 | C14 | 90.0° | 60.0° |
H121 | C12 | C13 | H131 | 90.0° | 178.9° |
H121 | C12 | C13 | H132 | 90.0° | 61.2° |
H122 | C12 | C13 | C14 | 90.0° | 57.1° |
H122 | C12 | C13 | H131 | 90.0° | 64.0° |
H122 | C12 | C13 | H132 | 90.0° | 178.3° |
C22 | C21 | H211 | H212 | 117.8° | 125.0° |
C21 | C22 | C23 | H221 | 120.0° | 121.5° |
C21 | C22 | C23 | H222 | 118.6° | 121.5° |
C21 | C22 | H221 | H222 | 118.7° | 119.1° |
C21 | C22 | C23 | C24 | 90.0° | 178.5° |
C21 | C22 | C23 | H231 | 90.0° | 57.4° |
C21 | C22 | C23 | H232 | 90.0° | 60.3° |
H211 | C21 | C22 | C23 | 53.1° | 60.0° |
H211 | C21 | C22 | H221 | 66.9° | 178.7° |
H211 | C21 | C22 | H222 | 171.7° | 61.4° |
H212 | C21 | C22 | C23 | 175.6° | 63.7° |
H212 | C21 | C22 | H221 | 55.6° | 57.7° |
H212 | C21 | C22 | H222 | 65.8° | 175.0° |
C23 | C22 | H221 | H222 | 118.7° | 118.7° |
C22 | C23 | C24 | H231 | 90.0° | 121.5° |
C22 | C23 | C24 | H232 | 90.0° | 121.6° |
C22 | C23 | H231 | H232 | 90.0° | 119.3° |
C22 | C23 | C24 | H241 | 90.0° | 60.3° |
C22 | C23 | C24 | H242 | 90.0° | 60.2° |
C22 | C23 | C24 | H243 | 90.0° | 180.0° |
H221 | C22 | C23 | C24 | 90.0° | 60.0° |
H221 | C22 | C23 | H231 | 90.0° | 178.8° |
H221 | C22 | C23 | H232 | 90.0° | 61.2° |
H222 | C22 | C23 | C24 | 90.0° | 57.0° |
H222 | C22 | C23 | H231 | 90.0° | 64.1° |
H222 | C22 | C23 | H232 | 90.0° | 178.2° |
C32 | C31 | H311 | H312 | 115.7° | 125.0° |
C31 | C32 | C33 | H321 | 120.0° | 121.5° |
C31 | C32 | C33 | H322 | 124.6° | 121.5° |
C31 | C32 | H321 | H322 | 125.9° | 119.1° |
C31 | C32 | C33 | C34 | 90.0° | 178.5° |
C31 | C32 | C33 | H331 | 90.0° | 57.4° |
C31 | C32 | C33 | H332 | 90.0° | 60.3° |
H311 | C31 | C32 | C33 | 51.8° | 60.0° |
H311 | C31 | C32 | H321 | 171.8° | 178.7° |
H311 | C31 | C32 | H322 | 72.8° | 61.3° |
H312 | C31 | C32 | C33 | 73.3° | 63.7° |
H312 | C31 | C32 | H321 | 46.7° | 57.6° |
H312 | C31 | C32 | H322 | 162.1° | 175.0° |
C33 | C32 | H321 | H322 | 125.9° | 118.7° |
C32 | C33 | C34 | H331 | 90.0° | 121.5° |
C32 | C33 | C34 | H332 | 90.0° | 121.6° |
C32 | C33 | H331 | H332 | 90.0° | 119.3° |
C32 | C33 | C34 | H341 | 90.0° | 60.3° |
C32 | C33 | C34 | H342 | 90.0° | 60.2° |
C32 | C33 | C34 | H343 | 90.0° | 180.0° |
H321 | C32 | C33 | C34 | 90.0° | 60.0° |
H321 | C32 | C33 | H331 | 90.0° | 178.9° |
H321 | C32 | C33 | H332 | 90.0° | 61.2° |
H322 | C32 | C33 | C34 | 90.0° | 57.0° |
H322 | C32 | C33 | H331 | 90.0° | 64.0° |
H322 | C32 | C33 | H332 | 90.0° | 178.3° |
C42 | C41 | H411 | H412 | 114.0° | 125.0° |
C41 | C42 | C43 | H421 | 120.0° | 121.5° |
C41 | C42 | C43 | H422 | 126.9° | 121.4° |
C41 | C42 | H421 | H422 | 132.3° | 119.1° |
C41 | C42 | C43 | C44 | 90.0° | 178.5° |
C41 | C42 | C43 | H431 | 90.0° | 57.4° |
C41 | C42 | C43 | H432 | 90.0° | 60.4° |
H411 | C41 | C42 | C43 | 63.4° | 60.0° |
H411 | C41 | C42 | H421 | 56.6° | 178.7° |
H411 | C41 | C42 | H422 | 169.7° | 61.3° |
H412 | C41 | C42 | C43 | 169.1° | 63.8° |
H412 | C41 | C42 | H421 | 70.9° | 57.5° |
H412 | C41 | C42 | H422 | 42.2° | 174.9° |
C43 | C42 | H421 | H422 | 132.3° | 118.7° |
C42 | C43 | C44 | H431 | 90.0° | 121.6° |
C42 | C43 | C44 | H432 | 90.0° | 121.5° |
C42 | C43 | H431 | H432 | 90.0° | 119.4° |
C42 | C43 | C44 | H441 | 90.0° | 60.3° |
C42 | C43 | C44 | H442 | 90.0° | 60.3° |
C42 | C43 | C44 | H443 | 90.0° | 180.0° |
H421 | C42 | C43 | C44 | 90.0° | 60.0° |
H421 | C42 | C43 | H431 | 90.0° | 178.8° |
H421 | C42 | C43 | H432 | 90.0° | 61.1° |
H422 | C42 | C43 | C44 | 90.0° | 57.1° |
H422 | C42 | C43 | H431 | 90.0° | 64.1° |
H422 | C42 | C43 | H432 | 90.0° | 178.2° |
C14 | C13 | H131 | H132 | 90.0° | 118.2° |
C13 | C14 | H141 | H142 | 90.0° | 122.1° |
C13 | C14 | H141 | H143 | 90.0° | 121.0° |
C13 | C14 | H142 | H143 | 90.0° | 121.0° |
H131 | C13 | C14 | H141 | 90.0° | 178.2° |
H131 | C13 | C14 | H142 | 90.0° | 61.3° |
H131 | C13 | C14 | H143 | 90.0° | 58.5° |
H132 | C13 | C14 | H141 | 90.0° | 61.2° |
H132 | C13 | C14 | H142 | 90.0° | 178.2° |
H132 | C13 | C14 | H143 | 90.0° | 58.5° |
H141 | C14 | H142 | H143 | 90.0° | 116.8° |
C24 | C23 | H231 | H232 | 90.0° | 118.1° |
C23 | C24 | H241 | H242 | 90.0° | 122.1° |
C23 | C24 | H241 | H243 | 90.0° | 121.0° |
C23 | C24 | H242 | H243 | 90.0° | 121.1° |
H231 | C23 | C24 | H241 | 90.0° | 178.2° |
H231 | C23 | C24 | H242 | 90.0° | 61.3° |
H231 | C23 | C24 | H243 | 90.0° | 58.5° |
H232 | C23 | C24 | H241 | 90.0° | 61.3° |
H232 | C23 | C24 | H242 | 90.0° | 178.2° |
H232 | C23 | C24 | H243 | 90.0° | 58.4° |
H241 | C24 | H242 | H243 | 90.0° | 116.9° |
C34 | C33 | H331 | H332 | 90.0° | 118.1° |
C33 | C34 | H341 | H342 | 90.0° | 122.1° |
C33 | C34 | H341 | H343 | 90.0° | 121.0° |
C33 | C34 | H342 | H343 | 90.0° | 121.1° |
H331 | C33 | C34 | H341 | 90.0° | 178.2° |
H331 | C33 | C34 | H342 | 90.0° | 61.3° |
H331 | C33 | C34 | H343 | 90.0° | 58.5° |
H332 | C33 | C34 | H341 | 90.0° | 61.3° |
H332 | C33 | C34 | H342 | 90.0° | 178.2° |
H332 | C33 | C34 | H343 | 90.0° | 58.4° |
H341 | C34 | H342 | H343 | 90.0° | 116.8° |
C44 | C43 | H431 | H432 | 90.0° | 118.1° |
C43 | C44 | H441 | H442 | 90.0° | 122.2° |
C43 | C44 | H441 | H443 | 90.0° | 121.0° |
C43 | C44 | H442 | H443 | 90.0° | 120.9° |
H431 | C43 | C44 | H441 | 90.0° | 178.1° |
H431 | C43 | C44 | H442 | 90.0° | 61.2° |
H431 | C43 | C44 | H443 | 90.0° | 58.4° |
H432 | C43 | C44 | H441 | 90.0° | 61.2° |
H432 | C43 | C44 | H442 | 90.0° | 178.1° |
H432 | C43 | C44 | H443 | 90.0° | 58.5° |
H441 | C44 | H442 | H443 | 90.0° | 116.9° |