Acid_group
UNITS kJ
MOLECULES 3
Ca
NUMMOLS   180
ATOMS      1
Ca         40.000000   2.0000000    1    1    1
FINISH
CO3
NUMMOLS  180
ATOMS    4
C_1       12.0110000   1.1350000    1    0    1
O_C       15.9999999  -1.0450000    1    0    1
O_C       15.9999999  -1.0450000    1    0    1
O_C       15.9999999  -1.0450000    1    0    1
BONDS        3
-mrs    1    2    454.5000    1.180000    3.800000    1.50000
-mrs    1    3    454.5000    1.180000    3.800000    1.50000
-mrs    1    4    454.5000    1.180000    3.800000    1.50000
ANGLES        3
-hrm    2    1    3   163.06000 120.0000000
-hrm    2    1    4   163.06000 120.0000000
-hrm    3    1    4   163.06000 120.0000000
FINISH
macid
NUMMOLS 1
ATOMS   5
C_2      12.01000000  0.61780000    1    0    1
O_2      16.00000000 -0.48290000    1    0    1
O_3      16.00000000 -0.59250000    1    0    1
H_1       1.00800000  0.03360000    1    0    1
H_2       1.00800000  0.42400000    1    0    1
BONDS           4
harm    1    4  2722.25736     1.10100
harm    3    5  3094.88256     0.97400
harm    1    2  5426.09280     1.21400
harm    1    3  3905.44704     1.30600
ANGLES         4
harm    1    3    5   428.72832  107.370046
harm    2    1    4   454.68648  121.940052
harm    3    1    4   452.17440  111.820048
harm    2    1    3   648.11664  122.880052
DIHEDRALS       4
cos     2    1    3    5    15.90984      0.0000     1.00000     1.20000     2.00000
cos     2    1    3    5    19.25928    180.0000     2.00000     1.20000     2.00000
cos     4    1    3    5    19.25928    180.0000     2.00000     1.20000     2.00000
cos     2    1    4    3    87.92280    180.0000     2.00000     1.20000     2.00000
FINISH
VDW      22
C_2     C_2     12-6  3433057.355  2223.622
C_2     O_2     12-6  2404870.530  2326.464
C_2     O_3     12-6  2938312.125  2572.801
C_2     H_1     12-6  319223.215   438.193
O_2     O_2     12-6  1590466.507  2365.065
O_2     O_3     12-6  1971996.562  2634.756
O_2     H_1     12-6  200090.598   433.673
O_3     O_3     12-6  2435893.759  2929.700
O_3     H_1     12-6  251522.101   486.456
H_1     H_1     12-6   23932.988   77.538
Ca      O_C     buck  149548.712   0.297000
O_C     O_C     buck  1579620.33   0.213000
Ca      O_2     buck  65126.0520   0.297000
Ca      O_3     buck  82010.5840   0.297000
O_C     O_3     12-6  1481721.141  1116.448
O_C     O_2     12-6  1218761.332  1012.064
C_1     C_2     12-6  3433057.355  2223.622
C_1     O_2     12-6  2404870.530  2326.464
C_1     O_3     12-6  2938312.125  2572.801
C_1     H_1     12-6  319223.215   438.193
O_C     H_1     12-6  164732.7118  192.3562
C_2     O_C     12-6  1706205.970  957.9309
CLOSE
