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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
NMC NMC 'N-CYCLOPROPYLMETHYL GLYCINE ' M-peptide 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NMC
#
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
NMC OXT O OC -0.500 0.000 0.000 0.000
NMC C C C 0.000 -1.011 -0.132 -0.725
NMC O O OC -0.500 -0.879 -0.378 -1.944
NMC CA C CH2 0.000 -2.389 0.004 -0.130
NMC HA1 H H 0.000 -2.500 1.001 0.301
NMC HA2 H H 0.000 -2.523 -0.747 0.651
NMC N N NH1 0.000 -3.397 -0.192 -1.179
NMC H H H 0.000 -3.223 -0.390 -2.154
NMC CN C CH2 0.000 -4.709 -0.046 -0.536
NMC HCN1 H H 0.000 -4.791 0.952 -0.100
NMC HCN2 H H 0.000 -4.813 -0.795 0.251
NMC CX1 C CH1 0.000 -5.813 -0.241 -1.577
NMC HCX1 H H 0.000 -5.612 -0.969 -2.376
NMC CX3 C CH2 0.000 -6.649 0.981 -1.958
NMC HC31 H H 0.000 -7.222 1.087 -2.882
NMC HC32 H H 0.000 -6.672 1.923 -1.407
NMC CX2 C CH2 0.000 -7.262 -0.127 -1.102
NMC HC22 H H 0.000 -7.839 -0.971 -1.486
NMC HC21 H H 0.000 -7.290 -0.135 -0.011
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
NMC OXT n/a C START
NMC C OXT CA .
NMC O C . .
NMC CA C N .
NMC HA1 CA . .
NMC HA2 CA . .
NMC N CA CN .
NMC H N . .
NMC CN N CX1 .
NMC HCN1 CN . .
NMC HCN2 CN . .
NMC CX1 CN CX3 .
NMC HCX1 CX1 . .
NMC CX3 CX1 CX2 .
NMC HC31 CX3 . .
NMC HC32 CX3 . .
NMC CX2 CX3 HC21 .
NMC HC22 CX2 . .
NMC HC21 CX2 . END
NMC CX1 CX2 . 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
NMC N CA single 1.450 0.020
NMC CN N single 1.450 0.020
NMC H N single 1.010 0.020
NMC CA C single 1.510 0.020
NMC HA1 CA single 1.092 0.020
NMC HA2 CA single 1.092 0.020
NMC O C deloc 1.250 0.020
NMC C OXT deloc 1.250 0.020
NMC CX1 CN single 1.524 0.020
NMC HCN1 CN single 1.092 0.020
NMC HCN2 CN single 1.092 0.020
NMC CX1 CX2 single 1.524 0.020
NMC CX3 CX1 single 1.524 0.020
NMC HCX1 CX1 single 1.099 0.020
NMC CX2 CX3 single 1.524 0.020
NMC HC21 CX2 single 1.092 0.020
NMC HC22 CX2 single 1.092 0.020
NMC HC31 CX3 single 1.092 0.020
NMC HC32 CX3 single 1.092 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
NMC OXT C O 123.000 3.000
NMC OXT C CA 118.500 3.000
NMC O C CA 118.500 3.000
NMC C CA HA1 109.470 3.000
NMC C CA HA2 109.470 3.000
NMC C CA N 111.600 3.000
NMC HA1 CA HA2 107.900 3.000
NMC HA1 CA N 109.470 3.000
NMC HA2 CA N 109.470 3.000
NMC CA N H 118.500 3.000
NMC CA N CN 120.000 3.000
NMC H N CN 118.500 3.000
NMC N CN HCN1 109.470 3.000
NMC N CN HCN2 109.470 3.000
NMC N CN CX1 110.000 3.000
NMC HCN1 CN HCN2 107.900 3.000
NMC HCN1 CN CX1 109.470 3.000
NMC HCN2 CN CX1 109.470 3.000
NMC CN CX1 HCX1 108.340 3.000
NMC CN CX1 CX3 109.470 3.000
NMC CN CX1 CX2 109.470 3.000
NMC HCX1 CX1 CX3 108.340 3.000
NMC HCX1 CX1 CX2 108.340 3.000
NMC CX3 CX1 CX2 60.000 3.000
NMC CX1 CX3 HC31 109.470 3.000
NMC CX1 CX3 HC32 109.470 3.000
NMC CX1 CX3 CX2 60.000 3.000
NMC HC31 CX3 HC32 107.900 3.000
NMC HC31 CX3 CX2 109.470 3.000
NMC HC32 CX3 CX2 109.470 3.000
NMC CX3 CX2 HC22 109.470 3.000
NMC CX3 CX2 HC21 109.470 3.000
NMC CX3 CX2 CX1 60.000 3.000
NMC HC22 CX2 HC21 107.900 3.000
NMC HC22 CX2 CX1 109.470 3.000
NMC HC21 CX2 CX1 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
NMC var_1 OXT C CA N 179.961 20.000 3
NMC var_2 C CA N CN -179.984 20.000 3
NMC var_3 CA N CN CX1 -179.951 20.000 3
NMC var_4 N CN CX1 CX3 -111.406 20.000 3
NMC var_5 CN CX1 CX2 CX3 107.495 20.000 3
NMC var_6 CN CX1 CX3 CX2 -107.518 20.000 3
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
NMC chir_01 CX1 CN CX2 CX3 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
NMC plan-1 N 0.020
NMC plan-1 CA 0.020
NMC plan-1 CN 0.020
NMC plan-1 H 0.020
NMC plan-2 C 0.020
NMC plan-2 CA 0.020
NMC plan-2 O 0.020
NMC plan-2 OXT 0.020
# ------------------------------------------------------
|
