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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
OA4 OA4 '5-methyl-6-phenylquinazoline-2,4-dia' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OA4
#
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
OA4 N14 N NH2 0.000 0.000 0.000 0.000
OA4 H141 H H 0.000 0.605 -0.810 0.090
OA4 H142 H H 0.000 0.420 0.918 -0.104
OA4 C5 C CR6 0.000 -1.375 -0.145 0.019
OA4 N4 N NRD6 0.000 -1.884 -1.366 0.157
OA4 C3 C CR6 0.000 -3.194 -1.569 0.182
OA4 N7 N NH2 0.000 -3.709 -2.838 0.327
OA4 H72N H H 0.000 -4.498 -3.005 0.943
OA4 H71N H H 0.000 -3.304 -3.618 -0.180
OA4 N6 N NRD6 0.000 -2.125 0.932 -0.103
OA4 C1 C CR66 0.000 -3.464 0.835 -0.091
OA4 C8 C CR16 0.000 -4.286 1.964 -0.223
OA4 H8 H H 0.000 -3.844 2.946 -0.334
OA4 C9 C CR16 0.000 -5.639 1.821 -0.211
OA4 H9 H H 0.000 -6.269 2.696 -0.314
OA4 C12 C CR6 0.000 -6.229 0.558 -0.067
OA4 C13 C CR6 0.000 -5.442 -0.575 0.072
OA4 C10 C CH3 0.000 -6.079 -1.931 0.225
OA4 H103 H H 0.000 -7.064 -1.904 -0.162
OA4 H102 H H 0.000 -5.510 -2.650 -0.305
OA4 H101 H H 0.000 -6.110 -2.192 1.251
OA4 C2 C CR66 0.000 -4.051 -0.446 0.056
OA4 CAP C CR6 0.000 -7.707 0.432 -0.056
OA4 C25 C CR16 0.000 -8.346 -0.394 -0.981
OA4 H25 H H 0.000 -7.764 -0.945 -1.709
OA4 C26 C CR16 0.000 -9.720 -0.507 -0.966
OA4 H26 H H 0.000 -10.218 -1.148 -1.684
OA4 C23 C CR16 0.000 -8.463 1.138 0.878
OA4 H23 H H 0.000 -7.972 1.780 1.599
OA4 C22 C CR16 0.000 -9.837 1.018 0.883
OA4 H22 H H 0.000 -10.425 1.567 1.607
OA4 C27 C CR16 0.000 -10.465 0.197 -0.036
OA4 H27 H H 0.000 -11.544 0.104 -0.028
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
OA4 N14 n/a C5 START
OA4 H141 N14 . .
OA4 H142 N14 . .
OA4 C5 N14 N6 .
OA4 N4 C5 C3 .
OA4 C3 N4 N7 .
OA4 N7 C3 H71N .
OA4 H72N N7 . .
OA4 H71N N7 . .
OA4 N6 C5 C1 .
OA4 C1 N6 C8 .
OA4 C8 C1 C9 .
OA4 H8 C8 . .
OA4 C9 C8 C12 .
OA4 H9 C9 . .
OA4 C12 C9 CAP .
OA4 C13 C12 C2 .
OA4 C10 C13 H101 .
OA4 H103 C10 . .
OA4 H102 C10 . .
OA4 H101 C10 . .
OA4 C2 C13 . .
OA4 CAP C12 C23 .
OA4 C25 CAP C26 .
OA4 H25 C25 . .
OA4 C26 C25 H26 .
OA4 H26 C26 . .
OA4 C23 CAP C22 .
OA4 H23 C23 . .
OA4 C22 C23 C27 .
OA4 H22 C22 . .
OA4 C27 C22 H27 .
OA4 H27 C27 . END
OA4 C1 C2 . ADD
OA4 C2 C3 . ADD
OA4 C26 C27 . 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
OA4 C1 C2 single 1.490 0.020
OA4 C1 N6 double 1.350 0.020
OA4 C8 C1 single 1.390 0.020
OA4 C2 C3 double 1.490 0.020
OA4 C2 C13 single 1.490 0.020
OA4 C3 N4 single 1.350 0.020
OA4 N7 C3 single 1.355 0.020
OA4 N4 C5 double 1.350 0.020
OA4 N6 C5 single 1.350 0.020
OA4 C5 N14 single 1.355 0.020
OA4 C9 C8 double 1.390 0.020
OA4 C12 C9 single 1.390 0.020
OA4 C13 C12 double 1.487 0.020
OA4 CAP C12 single 1.487 0.020
OA4 C10 C13 single 1.506 0.020
OA4 C26 C27 single 1.390 0.020
OA4 C26 C25 double 1.390 0.020
OA4 C27 C22 double 1.390 0.020
OA4 C22 C23 single 1.390 0.020
OA4 C23 CAP double 1.390 0.020
OA4 C25 CAP single 1.390 0.020
OA4 H8 C8 single 1.083 0.020
OA4 H71N N7 single 1.010 0.020
OA4 H72N N7 single 1.010 0.020
OA4 H141 N14 single 1.010 0.020
OA4 H142 N14 single 1.010 0.020
OA4 H9 C9 single 1.083 0.020
OA4 H101 C10 single 1.059 0.020
OA4 H102 C10 single 1.059 0.020
OA4 H103 C10 single 1.059 0.020
OA4 H26 C26 single 1.083 0.020
OA4 H27 C27 single 1.083 0.020
OA4 H25 C25 single 1.083 0.020
OA4 H22 C22 single 1.083 0.020
OA4 H23 C23 single 1.083 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
OA4 H141 N14 H142 120.000 3.000
OA4 H141 N14 C5 120.000 3.000
OA4 H142 N14 C5 120.000 3.000
OA4 N14 C5 N4 120.000 3.000
OA4 N14 C5 N6 120.000 3.000
OA4 N4 C5 N6 120.000 3.000
OA4 C5 N4 C3 120.000 3.000
OA4 N4 C3 N7 120.000 3.000
OA4 N4 C3 C2 120.000 3.000
OA4 N7 C3 C2 120.000 3.000
OA4 C3 N7 H72N 120.000 3.000
OA4 C3 N7 H71N 120.000 3.000
OA4 H72N N7 H71N 120.000 3.000
OA4 C5 N6 C1 120.000 3.000
OA4 N6 C1 C8 120.000 3.000
OA4 N6 C1 C2 120.000 3.000
OA4 C8 C1 C2 120.000 3.000
OA4 C1 C8 H8 120.000 3.000
OA4 C1 C8 C9 120.000 3.000
OA4 H8 C8 C9 120.000 3.000
OA4 C8 C9 H9 120.000 3.000
OA4 C8 C9 C12 120.000 3.000
OA4 H9 C9 C12 120.000 3.000
OA4 C9 C12 C13 120.000 3.000
OA4 C9 C12 CAP 120.000 3.000
OA4 C13 C12 CAP 120.000 3.000
OA4 C12 C13 C10 120.000 3.000
OA4 C12 C13 C2 120.000 3.000
OA4 C10 C13 C2 120.000 3.000
OA4 C13 C10 H103 109.470 3.000
OA4 C13 C10 H102 109.470 3.000
OA4 C13 C10 H101 109.470 3.000
OA4 H103 C10 H102 109.470 3.000
OA4 H103 C10 H101 109.470 3.000
OA4 H102 C10 H101 109.470 3.000
OA4 C13 C2 C1 120.000 3.000
OA4 C13 C2 C3 120.000 3.000
OA4 C1 C2 C3 120.000 3.000
OA4 C12 CAP C25 120.000 3.000
OA4 C12 CAP C23 120.000 3.000
OA4 C25 CAP C23 120.000 3.000
OA4 CAP C25 H25 120.000 3.000
OA4 CAP C25 C26 120.000 3.000
OA4 H25 C25 C26 120.000 3.000
OA4 C25 C26 H26 120.000 3.000
OA4 C25 C26 C27 120.000 3.000
OA4 H26 C26 C27 120.000 3.000
OA4 CAP C23 H23 120.000 3.000
OA4 CAP C23 C22 120.000 3.000
OA4 H23 C23 C22 120.000 3.000
OA4 C23 C22 H22 120.000 3.000
OA4 C23 C22 C27 120.000 3.000
OA4 H22 C22 C27 120.000 3.000
OA4 C22 C27 H27 120.000 3.000
OA4 C22 C27 C26 120.000 3.000
OA4 H27 C27 C26 120.000 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
OA4 CONST_1 H142 N14 C5 N6 0.059 0.000 0
OA4 CONST_2 N14 C5 N4 C3 180.000 0.000 0
OA4 CONST_3 C5 N4 C3 N7 180.000 0.000 0
OA4 CONST_4 N4 C3 N7 H71N -42.572 0.000 0
OA4 CONST_5 N14 C5 N6 C1 180.000 0.000 0
OA4 CONST_6 C5 N6 C1 C8 180.000 0.000 0
OA4 CONST_7 N6 C1 C2 C13 180.000 0.000 0
OA4 CONST_8 N6 C1 C8 C9 180.000 0.000 0
OA4 CONST_9 C1 C8 C9 C12 0.000 0.000 0
OA4 CONST_10 C8 C9 C12 CAP 180.000 0.000 0
OA4 CONST_11 C9 C12 C13 C2 0.000 0.000 0
OA4 var_1 C12 C13 C10 H101 -98.018 20.000 1
OA4 CONST_12 C12 C13 C2 C1 0.000 0.000 0
OA4 CONST_13 C13 C2 C3 N4 180.000 0.000 0
OA4 CONST_14 C9 C12 CAP C23 0.000 0.000 0
OA4 CONST_15 C12 CAP C25 C26 180.000 0.000 0
OA4 CONST_16 CAP C25 C26 C27 0.000 0.000 0
OA4 CONST_17 C25 C26 C27 C22 0.000 0.000 0
OA4 CONST_18 C12 CAP C23 C22 180.000 0.000 0
OA4 CONST_19 CAP C23 C22 C27 0.000 0.000 0
OA4 CONST_20 C23 C22 C27 C26 0.000 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
OA4 plan-1 C1 0.020
OA4 plan-1 C2 0.020
OA4 plan-1 N6 0.020
OA4 plan-1 C8 0.020
OA4 plan-1 C9 0.020
OA4 plan-1 C12 0.020
OA4 plan-1 C13 0.020
OA4 plan-1 C3 0.020
OA4 plan-1 N4 0.020
OA4 plan-1 N7 0.020
OA4 plan-1 C5 0.020
OA4 plan-1 N14 0.020
OA4 plan-1 H8 0.020
OA4 plan-1 H9 0.020
OA4 plan-1 CAP 0.020
OA4 plan-1 C10 0.020
OA4 plan-1 H72N 0.020
OA4 plan-1 H71N 0.020
OA4 plan-1 H141 0.020
OA4 plan-1 H142 0.020
OA4 plan-2 N7 0.020
OA4 plan-2 C3 0.020
OA4 plan-2 H71N 0.020
OA4 plan-2 H72N 0.020
OA4 plan-3 N14 0.020
OA4 plan-3 C5 0.020
OA4 plan-3 H141 0.020
OA4 plan-3 H142 0.020
OA4 plan-4 C26 0.020
OA4 plan-4 C27 0.020
OA4 plan-4 C25 0.020
OA4 plan-4 H26 0.020
OA4 plan-4 C22 0.020
OA4 plan-4 C23 0.020
OA4 plan-4 CAP 0.020
OA4 plan-4 H27 0.020
OA4 plan-4 H22 0.020
OA4 plan-4 H23 0.020
OA4 plan-4 C12 0.020
OA4 plan-4 H25 0.020
# ------------------------------------------------------
|
