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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
MBT MBT '3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5' non-polymer 40 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBT
#
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
MBT C20 C CH3 0.000 0.000 0.000 0.000
MBT H201 H H 0.000 0.293 0.200 0.999
MBT H202 H H 0.000 0.780 -0.515 -0.499
MBT H203 H H 0.000 -0.192 0.915 -0.499
MBT N18 N N 0.000 -1.212 -0.823 -0.001
MBT C19 C CH3 0.000 -1.105 -2.284 0.000
MBT H193 H H 0.000 -0.216 -2.575 0.499
MBT H192 H H 0.000 -1.941 -2.701 0.500
MBT H191 H H 0.000 -1.079 -2.639 -0.998
MBT C12 C CR6 0.000 -2.465 -0.218 -0.001
MBT C11 C CR16 0.000 -3.604 -1.001 0.000
MBT H11 H H 0.000 -3.531 -2.082 0.000
MBT C2 C CR66 0.000 -4.841 -0.377 -0.001
MBT C13 C CR16 0.000 -2.559 1.182 0.000
MBT H13 H H 0.000 -1.647 1.766 0.000
MBT C14 C CR16 0.000 -3.747 1.831 -0.001
MBT H14 H H 0.000 -3.772 2.914 -0.002
MBT C1 C CR66 0.000 -4.958 1.092 -0.001
MBT N6 N NRD6 0.000 -6.119 1.706 0.004
MBT C5 C CR66 0.000 -7.358 1.269 -0.001
MBT C10 C CR16 0.000 -8.448 2.177 0.000
MBT H10 H H 0.000 -8.264 3.245 -0.001
MBT C9 C CR16 0.000 -9.718 1.709 0.001
MBT H9 H H 0.000 -10.535 2.420 0.002
MBT C8 C CR6 0.000 -10.016 0.339 0.001
MBT N15 N N 0.000 -11.344 -0.077 0.001
MBT C17 C CH3 0.000 -12.422 0.915 0.002
MBT H173 H H 0.000 -13.269 0.519 0.503
MBT H172 H H 0.000 -12.098 1.792 0.501
MBT H171 H H 0.000 -12.685 1.155 -0.996
MBT C16 C CH3 0.000 -11.664 -1.506 0.001
MBT H163 H H 0.000 -12.586 -1.664 -0.497
MBT H162 H H 0.000 -10.899 -2.042 -0.499
MBT H161 H H 0.000 -11.740 -1.853 1.000
MBT C7 C CR16 0.000 -9.004 -0.603 0.001
MBT H7 H H 0.000 -9.234 -1.662 0.002
MBT C4 C CR66 0.000 -7.689 -0.168 -0.001
MBT S3 S ST 1.000 -6.336 -1.243 -0.001
MBT HS32 H H 0.000 -6.403 -1.953 -1.008
MBT HS31 H H 0.000 -6.402 -1.953 1.006
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
MBT C20 n/a N18 START
MBT H201 C20 . .
MBT H202 C20 . .
MBT H203 C20 . .
MBT N18 C20 C12 .
MBT C19 N18 H191 .
MBT H193 C19 . .
MBT H192 C19 . .
MBT H191 C19 . .
MBT C12 N18 C13 .
MBT C11 C12 C2 .
MBT H11 C11 . .
MBT C2 C11 . .
MBT C13 C12 C14 .
MBT H13 C13 . .
MBT C14 C13 C1 .
MBT H14 C14 . .
MBT C1 C14 N6 .
MBT N6 C1 C5 .
MBT C5 N6 C10 .
MBT C10 C5 C9 .
MBT H10 C10 . .
MBT C9 C10 C8 .
MBT H9 C9 . .
MBT C8 C9 C7 .
MBT N15 C8 C16 .
MBT C17 N15 H171 .
MBT H173 C17 . .
MBT H172 C17 . .
MBT H171 C17 . .
MBT C16 N15 H161 .
MBT H163 C16 . .
MBT H162 C16 . .
MBT H161 C16 . .
MBT C7 C8 C4 .
MBT H7 C7 . .
MBT C4 C7 S3 .
MBT S3 C4 HS31 .
MBT HS32 S3 . .
MBT HS31 S3 . END
MBT C1 C2 . ADD
MBT C2 S3 . ADD
MBT C4 C5 . 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
MBT C1 C14 single 1.390 0.020
MBT N6 C1 double 1.350 0.020
MBT C1 C2 single 1.490 0.020
MBT C2 S3 double 1.595 0.020
MBT C2 C11 single 1.390 0.020
MBT S3 C4 single 1.595 0.020
MBT C4 C7 double 1.390 0.020
MBT C4 C5 single 1.490 0.020
MBT C5 N6 single 1.350 0.020
MBT C10 C5 double 1.390 0.020
MBT C7 C8 single 1.390 0.020
MBT H7 C7 single 1.083 0.020
MBT C8 C9 double 1.390 0.020
MBT N15 C8 single 1.400 0.020
MBT C9 C10 single 1.390 0.020
MBT H9 C9 single 1.083 0.020
MBT H10 C10 single 1.083 0.020
MBT C11 C12 double 1.390 0.020
MBT H11 C11 single 1.083 0.020
MBT C12 N18 single 1.400 0.020
MBT C13 C12 single 1.390 0.020
MBT C14 C13 double 1.390 0.020
MBT H13 C13 single 1.083 0.020
MBT H14 C14 single 1.083 0.020
MBT C16 N15 single 1.455 0.020
MBT C17 N15 single 1.455 0.020
MBT H161 C16 single 1.059 0.020
MBT H162 C16 single 1.059 0.020
MBT H163 C16 single 1.059 0.020
MBT H171 C17 single 1.059 0.020
MBT H172 C17 single 1.059 0.020
MBT H173 C17 single 1.059 0.020
MBT C19 N18 single 1.455 0.020
MBT N18 C20 single 1.455 0.020
MBT H191 C19 single 1.059 0.020
MBT H192 C19 single 1.059 0.020
MBT H193 C19 single 1.059 0.020
MBT H201 C20 single 1.059 0.020
MBT H202 C20 single 1.059 0.020
MBT H203 C20 single 1.059 0.020
MBT HS31 S3 single 1.234 0.020
MBT HS32 S3 single 1.234 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
MBT H201 C20 H202 109.470 3.000
MBT H201 C20 H203 109.470 3.000
MBT H202 C20 H203 109.470 3.000
MBT H201 C20 N18 109.470 3.000
MBT H202 C20 N18 109.470 3.000
MBT H203 C20 N18 109.470 3.000
MBT C20 N18 C19 120.000 3.000
MBT C20 N18 C12 120.000 3.000
MBT C19 N18 C12 120.000 3.000
MBT N18 C19 H193 109.470 3.000
MBT N18 C19 H192 109.470 3.000
MBT N18 C19 H191 109.470 3.000
MBT H193 C19 H192 109.470 3.000
MBT H193 C19 H191 109.470 3.000
MBT H192 C19 H191 109.470 3.000
MBT N18 C12 C11 120.000 3.000
MBT N18 C12 C13 120.000 3.000
MBT C11 C12 C13 120.000 3.000
MBT C12 C11 H11 120.000 3.000
MBT C12 C11 C2 120.000 3.000
MBT H11 C11 C2 120.000 3.000
MBT C11 C2 C1 120.000 3.000
MBT C11 C2 S3 120.000 3.000
MBT C1 C2 S3 120.000 3.000
MBT C12 C13 H13 120.000 3.000
MBT C12 C13 C14 120.000 3.000
MBT H13 C13 C14 120.000 3.000
MBT C13 C14 H14 120.000 3.000
MBT C13 C14 C1 120.000 3.000
MBT H14 C14 C1 120.000 3.000
MBT C14 C1 N6 120.000 3.000
MBT C14 C1 C2 120.000 3.000
MBT N6 C1 C2 120.000 3.000
MBT C1 N6 C5 120.000 3.000
MBT N6 C5 C10 120.000 3.000
MBT N6 C5 C4 120.000 3.000
MBT C10 C5 C4 120.000 3.000
MBT C5 C10 H10 120.000 3.000
MBT C5 C10 C9 120.000 3.000
MBT H10 C10 C9 120.000 3.000
MBT C10 C9 H9 120.000 3.000
MBT C10 C9 C8 120.000 3.000
MBT H9 C9 C8 120.000 3.000
MBT C9 C8 N15 120.000 3.000
MBT C9 C8 C7 120.000 3.000
MBT N15 C8 C7 120.000 3.000
MBT C8 N15 C17 120.000 3.000
MBT C8 N15 C16 120.000 3.000
MBT C17 N15 C16 120.000 3.000
MBT N15 C17 H173 109.470 3.000
MBT N15 C17 H172 109.470 3.000
MBT N15 C17 H171 109.470 3.000
MBT H173 C17 H172 109.470 3.000
MBT H173 C17 H171 109.470 3.000
MBT H172 C17 H171 109.470 3.000
MBT N15 C16 H163 109.470 3.000
MBT N15 C16 H162 109.470 3.000
MBT N15 C16 H161 109.470 3.000
MBT H163 C16 H162 109.470 3.000
MBT H163 C16 H161 109.470 3.000
MBT H162 C16 H161 109.470 3.000
MBT C8 C7 H7 120.000 3.000
MBT C8 C7 C4 120.000 3.000
MBT H7 C7 C4 120.000 3.000
MBT C7 C4 S3 120.000 3.000
MBT C7 C4 C5 120.000 3.000
MBT S3 C4 C5 120.000 3.000
MBT C4 S3 HS32 109.500 3.000
MBT C4 S3 HS31 109.500 3.000
MBT C4 S3 C2 109.500 3.000
MBT HS32 S3 HS31 109.500 3.000
MBT HS32 S3 C2 109.500 3.000
MBT HS31 S3 C2 109.500 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
MBT var_1 H203 C20 N18 C12 -30.048 20.000 1
MBT var_2 C20 N18 C19 H191 -90.077 20.000 1
MBT var_3 C20 N18 C12 C13 0.045 20.000 1
MBT CONST_1 N18 C12 C11 C2 180.000 0.000 0
MBT CONST_2 C12 C11 C2 C1 0.000 0.000 0
MBT CONST_3 C11 C2 S3 C4 180.000 0.000 0
MBT CONST_4 N18 C12 C13 C14 180.000 0.000 0
MBT CONST_5 C12 C13 C14 C1 0.000 0.000 0
MBT CONST_6 C13 C14 C1 N6 180.000 0.000 0
MBT CONST_7 C14 C1 C2 C11 0.000 0.000 0
MBT CONST_8 C14 C1 N6 C5 180.000 0.000 0
MBT CONST_9 C1 N6 C5 C10 180.000 0.000 0
MBT CONST_10 N6 C5 C10 C9 180.000 0.000 0
MBT CONST_11 C5 C10 C9 C8 0.000 0.000 0
MBT CONST_12 C10 C9 C8 C7 0.000 0.000 0
MBT var_4 C9 C8 N15 C16 180.000 20.000 1
MBT var_5 C8 N15 C17 H171 90.063 20.000 1
MBT var_6 C8 N15 C16 H161 89.936 20.000 1
MBT CONST_13 C9 C8 C7 C4 0.000 0.000 0
MBT CONST_14 C8 C7 C4 S3 180.000 0.000 0
MBT CONST_15 C7 C4 C5 N6 180.000 0.000 0
MBT CONST_16 C7 C4 S3 C2 180.000 0.000 0
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
MBT plan-1 C1 0.020
MBT plan-1 C2 0.020
MBT plan-1 N6 0.020
MBT plan-1 C14 0.020
MBT plan-1 C11 0.020
MBT plan-1 C12 0.020
MBT plan-1 C13 0.020
MBT plan-1 S3 0.020
MBT plan-1 C5 0.020
MBT plan-1 H11 0.020
MBT plan-1 N18 0.020
MBT plan-1 H13 0.020
MBT plan-1 H14 0.020
MBT plan-1 C4 0.020
MBT plan-1 C7 0.020
MBT plan-1 C8 0.020
MBT plan-1 C9 0.020
MBT plan-1 C10 0.020
MBT plan-1 H7 0.020
MBT plan-1 N15 0.020
MBT plan-1 H9 0.020
MBT plan-1 H10 0.020
MBT plan-2 N15 0.020
MBT plan-2 C8 0.020
MBT plan-2 C16 0.020
MBT plan-2 C17 0.020
MBT plan-3 N18 0.020
MBT plan-3 C12 0.020
MBT plan-3 C19 0.020
MBT plan-3 C20 0.020
# ------------------------------------------------------
|
