Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C11 | sing | 1.47Å | 1.55Å | |
N | C21 | sing | 1.47Å | 1.57Å | |
N | C31 | sing | 1.47Å | 1.55Å | |
N | C41 | sing | 1.47Å | 1.56Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C12 | H123 | sing | 1.09Å | 1.11Å | |
C21 | C22 | sing | 1.53Å | 1.53Å | |
C21 | H211 | sing | 1.09Å | 1.11Å | |
C21 | H212 | sing | 1.09Å | 1.12Å | |
C22 | H221 | sing | 1.09Å | 1.12Å | |
C22 | H222 | sing | 1.09Å | 1.12Å | |
C22 | H223 | sing | 1.09Å | 1.11Å | |
C31 | C32 | sing | 1.53Å | 1.53Å | |
C31 | H311 | sing | 1.09Å | 1.12Å | |
C31 | H312 | sing | 1.09Å | 1.11Å | |
C32 | H321 | sing | 1.09Å | 1.11Å | |
C32 | H322 | sing | 1.09Å | 1.11Å | |
C32 | H323 | sing | 1.09Å | 1.12Å | |
C41 | C42 | sing | 1.53Å | 1.51Å | |
C41 | H411 | sing | 1.09Å | 1.12Å | |
C41 | H412 | sing | 1.09Å | 1.11Å | |
C42 | H421 | sing | 1.09Å | 1.12Å | |
C42 | H422 | sing | 1.09Å | 1.11Å | |
C42 | H423 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | N | C21 | 115.2° | 109.5° |
C11 | N | C31 | 106.7° | 109.5° |
C11 | N | C41 | 110.3° | 109.5° |
N | C11 | C12 | 111.9° | 109.5° |
N | C11 | H111 | 111.3° | 109.5° |
N | C11 | H112 | 111.3° | 109.5° |
C21 | N | C31 | 108.3° | 109.5° |
C21 | N | C41 | 104.3° | 109.5° |
N | C21 | C22 | 113.9° | 109.5° |
N | C21 | H211 | 110.6° | 109.5° |
N | C21 | H212 | 110.5° | 109.5° |
C31 | N | C41 | 112.1° | 109.5° |
N | C31 | C32 | 106.9° | 109.5° |
N | C31 | H311 | 113.2° | 109.5° |
N | C31 | H312 | 113.2° | 109.5° |
N | C41 | C42 | 110.7° | 109.5° |
N | C41 | H411 | 111.8° | 109.5° |
N | C41 | H412 | 111.8° | 109.5° |
C12 | C11 | H111 | 111.4° | 109.4° |
C12 | C11 | H112 | 111.3° | 109.4° |
C11 | C12 | H121 | 111.9° | 109.5° |
C11 | C12 | H122 | 111.3° | 109.5° |
C11 | C12 | H123 | 111.3° | 109.5° |
H111 | C11 | H112 | 99.0° | 109.5° |
H121 | C12 | H122 | 111.4° | 109.5° |
H121 | C12 | H123 | 111.4° | 109.5° |
H122 | C12 | H123 | 99.0° | 109.4° |
C22 | C21 | H211 | 110.6° | 109.4° |
C22 | C21 | H212 | 110.6° | 109.4° |
C21 | C22 | H221 | 113.9° | 109.5° |
C21 | C22 | H222 | 110.5° | 109.5° |
C21 | C22 | H223 | 110.6° | 109.4° |
H211 | C21 | H212 | 99.7° | 109.5° |
H221 | C22 | H222 | 110.6° | 109.5° |
H221 | C22 | H223 | 110.6° | 109.5° |
H222 | C22 | H223 | 99.8° | 109.5° |
C32 | C31 | H311 | 113.1° | 109.4° |
C32 | C31 | H312 | 113.1° | 109.4° |
C31 | C32 | H321 | 106.9° | 109.5° |
C31 | C32 | H322 | 113.2° | 109.5° |
C31 | C32 | H323 | 113.2° | 109.5° |
H311 | C31 | H312 | 97.3° | 109.5° |
H321 | C32 | H322 | 113.2° | 109.4° |
H321 | C32 | H323 | 113.1° | 109.5° |
H322 | C32 | H323 | 97.3° | 109.5° |
C42 | C41 | H411 | 111.7° | 109.4° |
C42 | C41 | H412 | 111.8° | 109.4° |
C41 | C42 | H421 | 110.7° | 109.5° |
C41 | C42 | H422 | 111.8° | 109.5° |
C41 | C42 | H423 | 111.8° | 109.5° |
H411 | C41 | H412 | 98.6° | 109.5° |
H421 | C42 | H422 | 111.8° | 109.5° |
H421 | C42 | H423 | 111.7° | 109.4° |
H422 | C42 | H423 | 98.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | N | C21 | C31 | 119.3° | 120.0° |
C11 | N | C21 | C41 | 121.1° | 120.0° |
C11 | N | C31 | C41 | 120.9° | 120.0° |
N | C11 | C12 | H111 | 125.3° | 120.0° |
N | C11 | C12 | H112 | 125.2° | 120.0° |
N | C11 | H111 | H112 | 117.2° | 120.0° |
N | C11 | C12 | H121 | 180.0° | 180.0° |
N | C11 | C12 | H122 | 54.7° | 60.0° |
N | C11 | C12 | H123 | 54.7° | 60.0° |
C11 | N | C21 | C22 | 55.9° | 60.0° |
C11 | N | C21 | H211 | 69.4° | 60.0° |
C11 | N | C21 | H212 | 178.8° | 180.0° |
C11 | N | C31 | C32 | 178.7° | 60.0° |
C11 | N | C31 | H311 | 56.1° | 180.0° |
C11 | N | C31 | H312 | 53.4° | 60.0° |
C11 | N | C41 | C42 | 63.4° | 180.0° |
C11 | N | C41 | H411 | 171.4° | 60.0° |
C11 | N | C41 | H412 | 61.9° | 60.0° |
C21 | N | C31 | C41 | 114.5° | 120.0° |
C21 | N | C11 | C12 | 57.5° | 60.0° |
C21 | N | C11 | H111 | 67.7° | 180.0° |
C21 | N | C11 | H112 | 177.2° | 60.0° |
N | C21 | C22 | H211 | 125.3° | 120.0° |
N | C21 | C22 | H212 | 125.2° | 120.0° |
N | C21 | H211 | H212 | 116.4° | 120.0° |
N | C21 | C22 | H221 | 180.0° | 180.0° |
N | C21 | C22 | H222 | 54.8° | 60.0° |
N | C21 | C22 | H223 | 54.7° | 60.0° |
C21 | N | C31 | C32 | 54.1° | 180.0° |
C21 | N | C31 | H311 | 179.3° | 60.0° |
C21 | N | C31 | H312 | 71.1° | 60.0° |
C21 | N | C41 | C42 | 172.3° | 60.0° |
C21 | N | C41 | H411 | 47.1° | 180.0° |
C21 | N | C41 | H412 | 62.4° | 60.0° |
C31 | N | C11 | C12 | 177.7° | 60.0° |
C31 | N | C11 | H111 | 52.4° | 60.0° |
C31 | N | C11 | H112 | 57.0° | 180.0° |
C31 | N | C21 | C22 | 63.4° | 180.0° |
C31 | N | C21 | H211 | 171.3° | 60.0° |
C31 | N | C21 | H212 | 61.8° | 60.0° |
N | C31 | C32 | H311 | 125.3° | 120.0° |
N | C31 | C32 | H312 | 125.3° | 120.0° |
N | C31 | H311 | H312 | 119.1° | 120.0° |
N | C31 | C32 | H321 | 180.0° | 60.0° |
N | C31 | C32 | H322 | 54.7° | 60.0° |
N | C31 | C32 | H323 | 54.7° | 180.0° |
C31 | N | C41 | C42 | 55.4° | 60.0° |
C31 | N | C41 | H411 | 69.8° | 60.0° |
C31 | N | C41 | H412 | 179.3° | 180.0° |
C41 | N | C11 | C12 | 60.2° | 180.0° |
C41 | N | C11 | H111 | 174.5° | 60.0° |
C41 | N | C11 | H112 | 65.0° | 60.0° |
C41 | N | C21 | C22 | 177.0° | 60.0° |
C41 | N | C21 | H211 | 51.7° | 180.0° |
C41 | N | C21 | H212 | 57.7° | 60.0° |
C41 | N | C31 | C32 | 60.4° | 60.0° |
C41 | N | C31 | H311 | 64.8° | 60.0° |
C41 | N | C31 | H312 | 174.3° | 180.0° |
N | C41 | C42 | H411 | 125.3° | 120.0° |
N | C41 | C42 | H412 | 125.3° | 120.0° |
N | C41 | H411 | H412 | 117.7° | 120.1° |
N | C41 | C42 | H421 | 180.0° | 60.0° |
N | C41 | C42 | H422 | 54.7° | 180.0° |
N | C41 | C42 | H423 | 54.8° | 60.0° |
C12 | C11 | H111 | H112 | 117.2° | 119.9° |
C11 | C12 | H121 | H122 | 125.2° | 120.0° |
C11 | C12 | H121 | H123 | 125.3° | 120.0° |
C11 | C12 | H122 | H123 | 117.2° | 120.0° |
H111 | C11 | C12 | H121 | 54.7° | 60.0° |
H111 | C11 | C12 | H122 | 180.0° | 60.1° |
H111 | C11 | C12 | H123 | 70.5° | 180.0° |
H112 | C11 | C12 | H121 | 54.7° | 60.0° |
H112 | C11 | C12 | H122 | 70.5° | 180.0° |
H112 | C11 | C12 | H123 | 180.0° | 60.0° |
H121 | C12 | H122 | H123 | 117.3° | 120.0° |
C22 | C21 | H211 | H212 | 116.5° | 119.9° |
C21 | C22 | H221 | H222 | 125.2° | 120.0° |
C21 | C22 | H221 | H223 | 125.3° | 120.0° |
C21 | C22 | H222 | H223 | 116.4° | 120.0° |
H211 | C21 | C22 | H221 | 54.7° | 60.0° |
H211 | C21 | C22 | H222 | 180.0° | 180.0° |
H211 | C21 | C22 | H223 | 70.6° | 60.0° |
H212 | C21 | C22 | H221 | 54.7° | 60.0° |
H212 | C21 | C22 | H222 | 70.5° | 60.0° |
H212 | C21 | C22 | H223 | 180.0° | 180.0° |
H221 | C22 | H222 | H223 | 116.5° | 120.0° |
C32 | C31 | H311 | H312 | 119.1° | 119.9° |
C31 | C32 | H321 | H322 | 125.3° | 120.0° |
C31 | C32 | H321 | H323 | 125.3° | 120.1° |
C31 | C32 | H322 | H323 | 119.1° | 120.0° |
H311 | C31 | C32 | H321 | 54.7° | 180.0° |
H311 | C31 | C32 | H322 | 180.0° | 60.1° |
H311 | C31 | C32 | H323 | 70.5° | 60.0° |
H312 | C31 | C32 | H321 | 54.7° | 60.0° |
H312 | C31 | C32 | H322 | 70.6° | 180.0° |
H312 | C31 | C32 | H323 | 180.0° | 60.0° |
H321 | C32 | H322 | H323 | 119.0° | 120.0° |
C42 | C41 | H411 | H412 | 117.6° | 119.9° |
C41 | C42 | H421 | H422 | 125.3° | 120.1° |
C41 | C42 | H421 | H423 | 125.2° | 120.0° |
C41 | C42 | H422 | H423 | 117.7° | 120.0° |
H411 | C41 | C42 | H421 | 54.7° | 60.0° |
H411 | C41 | C42 | H422 | 180.0° | 60.0° |
H411 | C41 | C42 | H423 | 70.5° | 180.0° |
H412 | C41 | C42 | H421 | 54.7° | 180.0° |
H412 | C41 | C42 | H422 | 70.6° | 60.0° |
H412 | C41 | C42 | H423 | 179.9° | 60.1° |
H421 | C42 | H422 | H423 | 117.6° | 119.9° |