Bond length (Å) | Experimental | Calculated | Bond angle (°) | Experimental | Calculated |
---|---|---|---|---|---|
N(11)–H(19) | 0.960 | 1.017 | H(19)–N(11)–H(18) | 119.98 | 106.253 |
N(11)–H(18) | 0.961 | 1.020 | H(19)–N(11)–N(9) | 120.95 | 108.166 |
N(9)–H(17) | 0.959 | 1.011 | H(18)–N(11)–N(9) | 119.07 | 108.041 |
N(9)–N(11) | 0.960 | 1.403 | H(17)–N(9)–N(11) | 118.54 | 113.006 |
C(8)–S(10) | 1.694 | 1.659 | H(17)–N(9)–C(8) | 119.25 | 117.287 |
C(8)–N(9) | 1.322 | 1.375 | N(11)–N(9)–C(8) | 121.93 | 123.165 |
N(7)–H(16) | 0.960 | 1.011 | S(10)–C(8)–N(9) | 123.68 | 123.344 |
N(7)–C(8) | 1.373 | 1.386 | S(10)–C(8)–N(7) | 118.41 | 125.997 |
C(6)–H(15) | 0.960 | 1.086 | N(9)–C(8)–N(7) | 117.86 | 110.598 |
C(5)–H(14) | 0.961 | 1.083 | H(16)–N(7)–C(8) | 120.06 | 115.499 |
C(5)–C(6) | 1.373 | 1.392 | H(16)–N(7)–C(2) | 100.36 | 115.529 |
C(4)–H(13) | 0.960 | 1.084 | C(8)–N(7)–C(2) | 129.58 | 127.311 |
C(4)–C(5) | 1.378 | 1.393 | H(15)–C(6)–C(5) | 116.44 | 120.511 |
C(3)–H(12) | 0.960 | 1.084 | H(15)–C(6)–N(1) | 119.79 | 115.736 |
C(3)–C(4) | 1.368 | 1.388 | C(5)–C(6)–N(1) | 123.76 | 123.746 |
C(2)–N(7) | 1.393 | 1.411 | H(14)–C(5)–C(6) | 119.30 | 120.536 |
C(2)–C(3) | 1.404 | 1.401 | H(14)–C(5)–C(4) | 122.56 | 121.507 |
N(1)–C(6) | 1.339 | 1.334 | C(6)–C(5)–C(4) | 118.12 | 117.957 |
N(1)–C(2) | 1.333 | 1.329 | H(13)–C(4)–C(5) | 120.68 | 120.811 |
H(13)–C(4)–C(3) | 119.40 | 120.179 | |||
C(5)–C(4)–C(3) | 119.92 | 119.003 | |||
H(12)–C(3)–C(4) | 122.34 | 121.139 | |||
H(12)–C(3)–C(2) | 119.57 | 120.609 | |||
C(4)–C(3)–C(2) | 118.09 | 118.243 | |||
N(7)–C(2)–C(3) | 118.27 | 118.948 | |||
N(7)–C(2)–N(1) | 119.09 | 117.693 | |||
C(3)–C(2)–N(1) | 122.65 | 123.293 | |||
C(6)–N(1)–C(2) | 117.45 | 117.728 |