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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
271 271 'N-methyl-1-phenylmethanamine ' non-polymer 20 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_271
#
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
271 C04 C CH3 0.000 0.000 0.000 0.000
271 H041 H H 0.000 0.192 -0.859 -0.592
271 H042 H H 0.000 0.199 0.870 -0.573
271 H043 H H 0.000 0.635 -0.012 0.850
271 N03 N NH1 0.000 -1.404 0.000 0.431
271 H03 H H 0.000 -1.707 -0.009 1.394
271 C23 C CH2 0.000 -2.309 0.017 -0.726
271 H231 H H 0.000 -2.130 -0.868 -1.340
271 H232 H H 0.000 -2.124 0.914 -1.320
271 C24 C CR6 0.000 -3.738 0.016 -0.246
271 C29 C CR16 0.000 -4.400 -1.181 -0.044
271 H29 H H 0.000 -3.893 -2.118 -0.234
271 C28 C CR16 0.000 -5.708 -1.181 0.401
271 H28 H H 0.000 -6.224 -2.119 0.566
271 C27 C CR16 0.000 -6.359 0.016 0.636
271 H27 H H 0.000 -7.385 0.016 0.981
271 C26 C CR16 0.000 -5.699 1.213 0.430
271 H26 H H 0.000 -6.209 2.151 0.614
271 C25 C CR16 0.000 -4.388 1.213 -0.011
271 H25 H H 0.000 -3.872 2.151 -0.173
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
271 C04 n/a N03 START
271 H041 C04 . .
271 H042 C04 . .
271 H043 C04 . .
271 N03 C04 C23 .
271 H03 N03 . .
271 C23 N03 C24 .
271 H231 C23 . .
271 H232 C23 . .
271 C24 C23 C29 .
271 C29 C24 C28 .
271 H29 C29 . .
271 C28 C29 C27 .
271 H28 C28 . .
271 C27 C28 C26 .
271 H27 C27 . .
271 C26 C27 C25 .
271 H26 C26 . .
271 C25 C26 H25 .
271 H25 C25 . END
271 C24 C25 . 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
271 N03 C04 single 1.450 0.020
271 C23 N03 single 1.450 0.020
271 C24 C23 single 1.511 0.020
271 C24 C25 double 1.390 0.020
271 C29 C24 single 1.390 0.020
271 C25 C26 single 1.390 0.020
271 C26 C27 double 1.390 0.020
271 C27 C28 single 1.390 0.020
271 C28 C29 double 1.390 0.020
271 H03 N03 single 1.010 0.020
271 H041 C04 single 1.059 0.020
271 H042 C04 single 1.059 0.020
271 H043 C04 single 1.059 0.020
271 H231 C23 single 1.092 0.020
271 H232 C23 single 1.092 0.020
271 H25 C25 single 1.083 0.020
271 H26 C26 single 1.083 0.020
271 H27 C27 single 1.083 0.020
271 H28 C28 single 1.083 0.020
271 H29 C29 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
271 H041 C04 H042 109.470 3.000
271 H041 C04 H043 109.470 3.000
271 H042 C04 H043 109.470 3.000
271 H041 C04 N03 109.470 3.000
271 H042 C04 N03 109.470 3.000
271 H043 C04 N03 109.470 3.000
271 C04 N03 H03 118.500 3.000
271 C04 N03 C23 120.000 3.000
271 H03 N03 C23 118.500 3.000
271 N03 C23 H231 109.470 3.000
271 N03 C23 H232 109.470 3.000
271 N03 C23 C24 109.500 3.000
271 H231 C23 H232 107.900 3.000
271 H231 C23 C24 109.470 3.000
271 H232 C23 C24 109.470 3.000
271 C23 C24 C29 120.000 3.000
271 C23 C24 C25 120.000 3.000
271 C29 C24 C25 120.000 3.000
271 C24 C29 H29 120.000 3.000
271 C24 C29 C28 120.000 3.000
271 H29 C29 C28 120.000 3.000
271 C29 C28 H28 120.000 3.000
271 C29 C28 C27 120.000 3.000
271 H28 C28 C27 120.000 3.000
271 C28 C27 H27 120.000 3.000
271 C28 C27 C26 120.000 3.000
271 H27 C27 C26 120.000 3.000
271 C27 C26 H26 120.000 3.000
271 C27 C26 C25 120.000 3.000
271 H26 C26 C25 120.000 3.000
271 C26 C25 H25 120.000 3.000
271 C26 C25 C24 120.000 3.000
271 H25 C25 C24 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
271 var_1 H043 C04 N03 C23 179.978 20.000 1
271 var_2 C04 N03 C23 C24 179.984 20.000 3
271 var_3 N03 C23 C24 C29 -90.238 20.000 2
271 CONST_1 C23 C24 C25 C26 180.000 0.000 0
271 CONST_2 C23 C24 C29 C28 180.000 0.000 0
271 CONST_3 C24 C29 C28 C27 0.000 0.000 0
271 CONST_4 C29 C28 C27 C26 0.000 0.000 0
271 CONST_5 C28 C27 C26 C25 0.000 0.000 0
271 CONST_6 C27 C26 C25 C24 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
271 plan-1 N03 0.020
271 plan-1 C04 0.020
271 plan-1 C23 0.020
271 plan-1 H03 0.020
271 plan-2 C24 0.020
271 plan-2 C23 0.020
271 plan-2 C25 0.020
271 plan-2 C29 0.020
271 plan-2 C26 0.020
271 plan-2 C27 0.020
271 plan-2 C28 0.020
271 plan-2 H25 0.020
271 plan-2 H26 0.020
271 plan-2 H27 0.020
271 plan-2 H28 0.020
271 plan-2 H29 0.020
# ------------------------------------------------------
|
