* Toologies generated by
* CHARMM General Force Field (CGenFF) program version 2.2.0
*
36 1

! references
! Adam et al J. Comp. Chem. 39, 7 (2018)
! Burch et al J. Phys. Chem. Lett. 6, 812 (2015)

!ATOMS
MASS     1 FE    55.84700 FE
MASS     2 HA     1.00800 H ! nonpolar H
MASS     3 CT1   12.01100 C
MASS     4 CT2   12.01100 C ! aliphatic sp3 C for CH2
MASS     5 CT3   12.01100 C ! aliphatic sp3 C for CH3
MASS     6 CPA   12.01100 C ! heme alpha-C
MASS     7 CPB   12.01100 C ! heme beta-C
MASS     8 CPM   12.01100 C ! heme meso-C
MASS     9 ND3   14.00700 N
MASS    10 NPH   14.00700 N ! heme pyrrole N

DEFA FIRS NONE LAST NONE
!AUTO ANGLES DIHE PATCH

RESI POR          0.000
GROUP            ! CHARGE 
ATOM FE     FE      0.240
ATOM C1     CPA     0.120
ATOM C2     CPB    -0.060
ATOM C3     CPB    -0.060
ATOM C4     CPA     0.120
ATOM N5     NPH    -0.180
ATOM C6     CPA     0.120
ATOM C7     CPB    -0.060
ATOM C8     CPB    -0.060
ATOM C9     CPA     0.120
ATOM N10    NPH    -0.180
ATOM C11    CPA     0.120
ATOM C12    CPB    -0.060
ATOM C13    CPB    -0.060
ATOM C14    CPA     0.120
ATOM N15    NPH    -0.180
ATOM C16    CPA     0.120
ATOM C17    CPB    -0.060
ATOM C18    CPB    -0.060
ATOM C19    CPA     0.120
ATOM N20    NPH    -0.180
GROUP
ATOM C21    CPM    -0.100
ATOM H43    HA      0.100
GROUP
ATOM C22    CPM    -0.100
ATOM H44    HA      0.100
GROUP
ATOM C23    CPM    -0.100
ATOM H45    HA      0.100
GROUP
ATOM C24    CPM    -0.100
ATOM H46    HA      0.100
GROUP
ATOM C25    CT2    -0.180
ATOM H47    HA      0.090
ATOM H48    HA      0.090
GROUP
ATOM C26    CT2    -0.180
ATOM H49    HA      0.090
ATOM H50    HA      0.090
GROUP
ATOM C27    CT2    -0.180
ATOM H67    HA      0.090
ATOM H68    HA      0.090
GROUP
ATOM C28    CT2    -0.180
ATOM H72    HA      0.090
ATOM H73    HA      0.090
GROUP
ATOM C29    CT2    -0.180
ATOM H57    HA      0.090
ATOM H58    HA      0.090
GROUP
ATOM C30    CT2    -0.180
ATOM H77    HA      0.090
ATOM H78    HA      0.090
GROUP
ATOM C31    CT2    -0.180
ATOM H62    HA      0.090
ATOM H63    HA      0.090
GROUP
ATOM C32    CT2    -0.180
ATOM H79    HA      0.090
ATOM H80    HA      0.090
GROUP
ATOM C33    CT3    -0.270
ATOM H51    HA      0.090
ATOM H52    HA      0.090
ATOM H53    HA      0.090
GROUP
ATOM C34    CT3    -0.270
ATOM H69    HA      0.090
ATOM H70    HA      0.090
ATOM H71    HA      0.090
GROUP
ATOM C35    CT3    -0.270
ATOM H54    HA      0.090
ATOM H55    HA      0.090
ATOM H56    HA      0.090
GROUP
ATOM C36    CT3    -0.270
ATOM H74    HA      0.090
ATOM H75    HA      0.090
ATOM H76    HA      0.090
GROUP
ATOM C37    CT3    -0.270
ATOM H59    HA      0.090
ATOM H60    HA      0.090
ATOM H61    HA      0.090
GROUP
ATOM C38    CT3    -0.270
ATOM H64    HA      0.090
ATOM H65    HA      0.090
ATOM H66    HA      0.090
GROUP
ATOM C39    CT3    -0.270
ATOM H81    HA      0.090
ATOM H82    HA      0.090
ATOM H83    HA      0.090
GROUP
ATOM C40    CT3    -0.270
ATOM H84    HA      0.090
ATOM H85    HA      0.090
ATOM H86    HA      0.090
BOND FE   N5
BOND FE   N10
BOND FE   N15
BOND FE   N20
BOND H50  C26 
BOND H72  C28 
BOND H63  C31 
BOND H58  C29 
BOND H68  C27 
BOND H47  C25 
BOND H80  C32 
BOND H77  C30 
BOND N5   C4  
BOND N5   C1  
BOND N15  C14 
BOND N15  C11 
BOND N20  C16 
BOND N20  C19 
BOND C22  C1  
BOND C22  C14 
BOND C22  H44 
BOND C21  C4  
BOND C21  C16 
BOND C21  H43 
BOND C4   C3  
BOND C1   C2  
BOND H79  C32 
BOND H78  C30 
BOND C14  C13 
BOND C16  C17 
BOND C24  C19 
BOND C24  H46 
BOND C24  C6  
BOND C23  C11 
BOND C23  H45 
BOND C23  C9  
BOND C11  C12 
BOND C19  C18 
BOND N10  C9  
BOND N10  C6  
BOND H62  C31 
BOND H57  C29 
BOND H49  C26 
BOND H73  C28 
BOND C9   C8  
BOND C6   C7  
BOND H48  C25 
BOND H67  C27 
BOND C3   C2  
BOND C3   C32 
BOND C2   C30 
BOND C17  C18 
BOND C17  C26 
BOND C13  C12 
BOND C13  C28 
BOND C7   C8  
BOND C7   C29 
BOND C8   C31 
BOND C18  C25 
BOND C12  C27 
BOND C29  C37 
BOND C28  C36 
BOND C26  C33 
BOND C31  C38 
BOND C30  C40 
BOND C32  C39 
BOND C27  C34 
BOND C25  C35 
BOND C37  H59 
BOND C37  H61 
BOND C37  H60 
BOND C38  H65 
BOND C38  H66 
BOND C38  H64 
BOND C36  H75 
BOND C36  H74 
BOND C36  H76 
BOND C33  H51 
BOND C33  H53 
BOND C33  H52 
BOND C35  H55 
BOND C35  H54 
BOND C35  H56 
BOND C34  H69 
BOND C34  H71 
BOND C34  H70 
BOND C40  H84 
BOND C40  H85 
BOND C40  H86 
BOND C39  H83 
BOND C39  H81 
BOND C39  H82 
PATCHING FIRS NONE LAST NONE

RESI  DAB     0.00
GROUP         ! CHARGE
ATOM   C1  CT2   0.0090
ATOM   C2  CT1  -0.0120
ATOM   N3  ND3  -0.2130
ATOM   C3  CT1  -0.0120
ATOM   C4  CT2   0.0090
ATOM   N6  ND3  -0.5880
ATOM   C5  CT2   0.0090
ATOM   C6  CT1  -0.0120
ATOM   H1   HA   0.0900
ATOM   H2   HA   0.0900
ATOM   H3   HA   0.0900
ATOM   H4   HA   0.0900
ATOM   H5   HA   0.0900
ATOM   H6   HA   0.0900
ATOM   H7   HA   0.0900
ATOM   H8   HA   0.0900
ATOM   H9   HA   0.0900
GROUP
ATOM   C7  CT2  -0.1800
ATOM  H28   HA   0.0900
ATOM  H29   HA   0.0900
GROUP
ATOM   C8  CT2  -0.1800
ATOM  H19   HA   0.0900
ATOM  H20   HA   0.0900
GROUP
ATOM   C9  CT2  -0.1800
ATOM  H10   HA   0.0900
ATOM  H11   HA   0.0900
GROUP
ATOM  C10  CT2  -0.1800
ATOM  H12   HA   0.0900
ATOM  H13   HA   0.0900
GROUP
ATOM  C11  CT2  -0.1800
ATOM  H14   HA   0.0900
ATOM  H15   HA   0.0900
GROUP
ATOM  C12  CT3  -0.2700
ATOM  H16   HA   0.0900
ATOM  H17   HA   0.0900
ATOM  H18   HA   0.0900
GROUP
ATOM  C14  CT2  -0.1800
ATOM  H21   HA   0.0900
ATOM  H22   HA   0.0900
GROUP
ATOM  C15  CT2  -0.1800
ATOM  H23   HA   0.0900
ATOM  H24   HA   0.0900
GROUP
ATOM  C16  CT3  -0.2700
ATOM  H25   HA   0.0900
ATOM  H26   HA   0.0900
ATOM  H27   HA   0.0900
GROUP
ATOM  C18  CT2  -0.1800
ATOM  H30   HA   0.0900
ATOM  H31   HA   0.0900
GROUP
ATOM  C19  CT2  -0.1800
ATOM  H32   HA   0.0900
ATOM  H33   HA   0.0900
GROUP
ATOM  C20  CT3  -0.2700
ATOM  H34   HA   0.0900
ATOM  H35   HA   0.0900
ATOM  H36   HA   0.0900
BOND C1 C2  C1 N6  C1 H1  C1 H2
BOND C2 C7  C2 H3  C2 N3  N3 C3
BOND N3 C6  C3 H4  C3 C8  C3 C4
BOND C4 N6  C4 H5  C4 H6  N6 C5
BOND C5 C6  C5 H7  C5 H8  C6 H9
BOND C6 C9  C7 H28  C7 H29  C7 C18
BOND C8 H19  C8 H20  C8 C14  C9 H10
BOND C9 H11  C9 C10  C10 H12  C10 H13
BOND C10 C11  C11 H14  C11 H15  C11 C12
BOND C12 H16  C12 H17  C12 H18  C14 H21
BOND C14 H22  C14 C15  C15 H23  C15 H24
BOND C15 C16  C16 H25  C16 H26  C16 H27
BOND C18 H30  C18 H31  C18 C19  C19 H32
BOND C19 H33  C19 C20  C20 H34  C20 H35
BOND C20 H36
PATCHING FIRS NONE LAST NONE

PRES FEDA      0.00
BOND 1FE 2N6
ANGLE 1N5 1FE 2N6  1N10 1FE 2N6
ANGLE 1N15 1FE 2N6  1N20 1FE 2N6

END
