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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
TMC TMC '1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCL' non-polymer 34 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TMC O7 O O 0.000 0.000 0.000 0.000
TMC C6 C CR6 0.000 -1.216 -0.031 0.055
TMC N5 N NR16 0.000 -1.842 -0.076 1.247
TMC H5 H H 0.000 -1.285 -0.084 2.125
TMC C4 C CR6 0.000 -1.985 -0.010 -1.133
TMC C3 C CH3 0.000 -1.310 0.045 -2.479
TMC H31 H H 0.000 -1.577 -0.810 -3.043
TMC H32 H H 0.000 -1.619 0.918 -2.993
TMC H33 H H 0.000 -0.260 0.067 -2.346
TMC C2 C CR16 0.000 -3.332 -0.045 -1.044
TMC H2 H H 0.000 -3.937 -0.033 -1.942
TMC N8 N NR6 0.000 -3.929 -0.095 0.186
TMC C11 C CR6 0.000 -3.187 -0.110 1.307
TMC O9 O O 0.000 -3.737 -0.156 2.390
TMC C17 C CH1 0.000 -5.390 -0.134 0.282
TMC H17 H H 0.000 -5.701 -0.334 1.317
TMC C14 C CH2 0.000 -6.002 1.196 -0.220
TMC H142 H H 0.000 -5.400 2.066 0.051
TMC H141 H H 0.000 -7.028 1.343 0.122
TMC C10 C CH1 0.000 -5.990 1.018 -1.760
TMC H10 H H 0.000 -4.991 1.234 -2.164
TMC O18 O OH1 0.000 -6.969 1.862 -2.368
TMC H18 H H 0.000 -6.761 2.786 -2.176
TMC C13 C CH1 0.000 -5.965 -1.203 -0.670
TMC H13 H H 0.000 -5.472 -2.183 -0.735
TMC C15 C CH2 0.000 -7.453 -1.075 -1.106
TMC H152 H H 0.000 -8.137 -0.287 -0.782
TMC H151 H H 0.000 -8.004 -1.818 -1.686
TMC C1 C CT 0.000 -6.347 -0.468 -1.971
TMC C12 C CH2 0.000 -6.052 -1.075 -3.343
TMC H122 H H 0.000 -6.580 -2.026 -3.441
TMC H121 H H 0.000 -4.978 -1.244 -3.443
TMC O16 O OH1 0.000 -6.491 -0.177 -4.365
TMC H16 H H 0.000 -6.304 -0.561 -5.232
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
TMC O7 n/a C6 START
TMC C6 O7 C4 .
TMC N5 C6 H5 .
TMC H5 N5 . .
TMC C4 C6 C2 .
TMC C3 C4 H33 .
TMC H31 C3 . .
TMC H32 C3 . .
TMC H33 C3 . .
TMC C2 C4 N8 .
TMC H2 C2 . .
TMC N8 C2 C17 .
TMC C11 N8 O9 .
TMC O9 C11 . .
TMC C17 N8 C13 .
TMC H17 C17 . .
TMC C14 C17 C10 .
TMC H142 C14 . .
TMC H141 C14 . .
TMC C10 C14 O18 .
TMC H10 C10 . .
TMC O18 C10 H18 .
TMC H18 O18 . .
TMC C13 C17 C15 .
TMC H13 C13 . .
TMC C15 C13 C1 .
TMC H152 C15 . .
TMC H151 C15 . .
TMC C1 C15 C12 .
TMC C12 C1 O16 .
TMC H122 C12 . .
TMC H121 C12 . .
TMC O16 C12 H16 .
TMC H16 O16 . END
TMC N5 C11 . ADD
TMC C1 C10 . ADD
TMC C1 C13 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
TMC O16 C12 single 1.432 0.020
TMC H16 O16 single 0.967 0.020
TMC O18 C10 single 1.432 0.020
TMC H18 O18 single 0.967 0.020
TMC O9 C11 double 1.250 0.020
TMC C6 O7 double 1.250 0.020
TMC C17 N8 single 1.465 0.020
TMC C11 N8 single 1.410 0.020
TMC N8 C2 single 1.337 0.020
TMC N5 C11 single 1.337 0.020
TMC N5 C6 single 1.337 0.020
TMC H5 N5 single 1.040 0.020
TMC C1 C10 single 1.524 0.020
TMC C1 C13 single 1.524 0.020
TMC C1 C15 single 1.524 0.020
TMC C12 C1 single 1.524 0.020
TMC C10 C14 single 1.524 0.020
TMC H10 C10 single 1.099 0.020
TMC C14 C17 single 1.524 0.020
TMC H142 C14 single 1.092 0.020
TMC H141 C14 single 1.092 0.020
TMC C13 C17 single 1.524 0.020
TMC H17 C17 single 1.099 0.020
TMC C15 C13 single 1.524 0.020
TMC H13 C13 single 1.099 0.020
TMC H152 C15 single 1.092 0.020
TMC H151 C15 single 1.092 0.020
TMC H122 C12 single 1.092 0.020
TMC H121 C12 single 1.092 0.020
TMC C4 C6 single 1.487 0.020
TMC C2 C4 double 1.390 0.020
TMC C3 C4 single 1.506 0.020
TMC H2 C2 single 1.083 0.020
TMC H33 C3 single 1.059 0.020
TMC H32 C3 single 1.059 0.020
TMC H31 C3 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
TMC O7 C6 N5 120.000 3.000
TMC O7 C6 C4 120.000 3.000
TMC N5 C6 C4 120.000 3.000
TMC C6 N5 H5 120.000 3.000
TMC C6 N5 C11 120.000 3.000
TMC H5 N5 C11 120.000 3.000
TMC C6 C4 C3 120.000 3.000
TMC C6 C4 C2 120.000 3.000
TMC C3 C4 C2 120.000 3.000
TMC C4 C3 H31 109.470 3.000
TMC C4 C3 H32 109.470 3.000
TMC C4 C3 H33 109.470 3.000
TMC H31 C3 H32 109.470 3.000
TMC H31 C3 H33 109.470 3.000
TMC H32 C3 H33 109.470 3.000
TMC C4 C2 H2 120.000 3.000
TMC C4 C2 N8 120.000 3.000
TMC H2 C2 N8 120.000 3.000
TMC C2 N8 C11 120.000 3.000
TMC C2 N8 C17 120.000 3.000
TMC C11 N8 C17 120.000 3.000
TMC N8 C11 O9 120.000 3.000
TMC N8 C11 N5 120.000 3.000
TMC O9 C11 N5 120.000 3.000
TMC N8 C17 H17 109.470 3.000
TMC N8 C17 C14 109.470 3.000
TMC N8 C17 C13 109.470 3.000
TMC H17 C17 C14 108.340 3.000
TMC H17 C17 C13 108.340 3.000
TMC C14 C17 C13 111.000 3.000
TMC C17 C14 H142 109.470 3.000
TMC C17 C14 H141 109.470 3.000
TMC C17 C14 C10 111.000 3.000
TMC H142 C14 H141 107.900 3.000
TMC H142 C14 C10 109.470 3.000
TMC H141 C14 C10 109.470 3.000
TMC C14 C10 H10 108.340 3.000
TMC C14 C10 O18 109.470 3.000
TMC C14 C10 C1 111.000 3.000
TMC H10 C10 O18 109.470 3.000
TMC H10 C10 C1 108.340 3.000
TMC O18 C10 C1 109.470 3.000
TMC C10 O18 H18 109.470 3.000
TMC C17 C13 H13 108.340 3.000
TMC C17 C13 C15 111.000 3.000
TMC C17 C13 C1 111.000 3.000
TMC H13 C13 C15 108.340 3.000
TMC H13 C13 C1 108.340 3.000
TMC C15 C13 C1 60.000 3.000
TMC C13 C15 H152 109.470 3.000
TMC C13 C15 H151 109.470 3.000
TMC C13 C15 C1 60.000 3.000
TMC H152 C15 H151 107.900 3.000
TMC H152 C15 C1 109.470 3.000
TMC H151 C15 C1 109.470 3.000
TMC C15 C1 C12 111.000 3.000
TMC C15 C1 C10 111.000 3.000
TMC C15 C1 C13 60.000 3.000
TMC C10 C1 C13 111.000 3.000
TMC C12 C1 C10 111.000 3.000
TMC C12 C1 C13 111.000 3.000
TMC C1 C12 H122 109.470 3.000
TMC C1 C12 H121 109.470 3.000
TMC C1 C12 O16 109.470 3.000
TMC H122 C12 H121 107.900 3.000
TMC H122 C12 O16 109.470 3.000
TMC H121 C12 O16 109.470 3.000
TMC C12 O16 H16 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
TMC CONST_1 O7 C6 N5 C11 180.000 0.000 0
TMC CONST_2 C6 N5 C11 N8 0.000 0.000 0
TMC CONST_3 O7 C6 C4 C2 180.000 0.000 0
TMC var_1 C6 C4 C3 H33 -0.291 20.000 1
TMC CONST_4 C6 C4 C2 N8 0.000 0.000 0
TMC CONST_5 C4 C2 N8 C17 180.000 0.000 0
TMC CONST_6 C2 N8 C11 O9 180.000 0.000 0
TMC var_2 C2 N8 C17 C13 48.415 20.000 1
TMC var_3 N8 C17 C14 C10 90.000 20.000 3
TMC var_4 C17 C14 C10 O18 150.000 20.000 3
TMC var_5 C14 C10 O18 H18 61.468 20.000 1
TMC var_6 N8 C17 C13 C15 -150.000 20.000 3
TMC var_7 C17 C13 C15 C1 93.069 20.000 3
TMC var_8 C13 C15 C1 C12 111.715 20.000 1
TMC var_9 C15 C1 C10 C14 30.000 20.000 1
TMC var_10 C15 C1 C13 C17 -120.000 20.000 1
TMC var_11 C15 C1 C12 O16 109.034 20.000 1
TMC var_12 C1 C12 O16 H16 179.992 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TMC chir_01 C1 C10 C13 C15 negativ
TMC chir_02 C10 O18 C1 C14 positiv
TMC chir_03 C17 N8 C14 C13 negativ
TMC chir_04 C13 C1 C17 C15 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
TMC plan-1 N8 0.020
TMC plan-1 C17 0.020
TMC plan-1 C11 0.020
TMC plan-1 C2 0.020
TMC plan-1 N5 0.020
TMC plan-1 C6 0.020
TMC plan-1 C4 0.020
TMC plan-1 H5 0.020
TMC plan-1 O9 0.020
TMC plan-1 O7 0.020
TMC plan-1 C3 0.020
TMC plan-1 H2 0.020
# ------------------------------------------------------
|
