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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
MTZ MTZ '4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-Y' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTZ
#
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
MTZ N N NH2 0.000 0.000 0.000 0.000
MTZ HN1 H H 0.000 0.579 0.816 -0.166
MTZ HN2 H H 0.000 0.445 -0.898 0.154
MTZ C C CR5 0.000 -1.373 0.110 0.016
MTZ S S S2 0.000 -2.559 -1.132 0.275
MTZ N1 N NRD5 0.000 -2.119 1.191 -0.164
MTZ C1 C CR5 0.000 -3.424 1.137 -0.120
MTZ C2 C CH3 0.000 -4.263 2.372 -0.324
MTZ H2C3 H H 0.000 -5.164 2.281 0.224
MTZ H2C2 H H 0.000 -3.729 3.222 0.013
MTZ H2C1 H H 0.000 -4.485 2.481 -1.354
MTZ C3 C CR5 0.000 -4.012 -0.102 0.129
MTZ C4 C CR6 0.000 -5.374 -0.447 0.231
MTZ N2 N NRD6 0.000 -6.321 0.458 0.094
MTZ C7 C CH2 0.000 -5.806 -1.877 0.496
MTZ H7C1 H H 0.000 -5.328 -2.163 1.436
MTZ H7C2 H H 0.000 -5.387 -2.471 -0.319
MTZ C6 C CR16 0.000 -7.298 -2.125 0.591
MTZ H6 H H 0.000 -7.690 -3.116 0.786
MTZ N3 N NRD6 0.000 -8.089 -1.113 0.429
MTZ C5 C CR6 0.000 -7.621 0.139 0.189
MTZ N4 N N 0.000 -8.504 1.108 0.038
MTZ C8 C CR6 0.000 -9.839 0.835 0.126
MTZ C13 C CR16 0.000 -10.678 1.672 0.868
MTZ H13 H H 0.000 -10.271 2.538 1.373
MTZ C12 C CR16 0.000 -12.025 1.391 0.954
MTZ H12 H H 0.000 -12.676 2.038 1.529
MTZ C9 C CR16 0.000 -10.370 -0.280 -0.531
MTZ H9 H H 0.000 -9.725 -0.925 -1.114
MTZ C10 C CR16 0.000 -11.717 -0.555 -0.435
MTZ H10 H H 0.000 -12.129 -1.423 -0.935
MTZ C11 C CR6 0.000 -12.549 0.279 0.304
MTZ N5 N NT 0.000 -13.915 -0.001 0.394
MTZ C14 C CH2 0.000 -14.616 1.086 -0.302
MTZ H142 H H 0.000 -14.204 1.198 -1.307
MTZ H141 H H 0.000 -14.481 2.018 0.252
MTZ C17 C CH2 0.000 -14.147 -1.221 -0.389
MTZ H171 H H 0.000 -13.652 -2.064 0.097
MTZ H172 H H 0.000 -13.739 -1.091 -1.394
MTZ C16 C CH2 0.000 -15.650 -1.493 -0.478
MTZ H161 H H 0.000 -16.063 -1.574 0.529
MTZ H162 H H 0.000 -15.817 -2.429 -1.015
MTZ O O O2 0.000 -16.292 -0.423 -1.173
MTZ C15 C CH2 0.000 -16.106 0.757 -0.394
MTZ H152 H H 0.000 -16.506 0.594 0.609
MTZ H151 H H 0.000 -16.635 1.588 -0.865
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
MTZ N n/a C START
MTZ HN1 N . .
MTZ HN2 N . .
MTZ C N N1 .
MTZ S C . .
MTZ N1 C C1 .
MTZ C1 N1 C3 .
MTZ C2 C1 H2C1 .
MTZ H2C3 C2 . .
MTZ H2C2 C2 . .
MTZ H2C1 C2 . .
MTZ C3 C1 C4 .
MTZ C4 C3 C7 .
MTZ N2 C4 . .
MTZ C7 C4 C6 .
MTZ H7C1 C7 . .
MTZ H7C2 C7 . .
MTZ C6 C7 N3 .
MTZ H6 C6 . .
MTZ N3 C6 C5 .
MTZ C5 N3 N4 .
MTZ N4 C5 C8 .
MTZ C8 N4 C9 .
MTZ C13 C8 C12 .
MTZ H13 C13 . .
MTZ C12 C13 H12 .
MTZ H12 C12 . .
MTZ C9 C8 C10 .
MTZ H9 C9 . .
MTZ C10 C9 C11 .
MTZ H10 C10 . .
MTZ C11 C10 N5 .
MTZ N5 C11 C17 .
MTZ C14 N5 H141 .
MTZ H142 C14 . .
MTZ H141 C14 . .
MTZ C17 N5 C16 .
MTZ H171 C17 . .
MTZ H172 C17 . .
MTZ C16 C17 O .
MTZ H161 C16 . .
MTZ H162 C16 . .
MTZ O C16 C15 .
MTZ C15 O H151 .
MTZ H152 C15 . .
MTZ H151 C15 . END
MTZ C14 C15 . ADD
MTZ C11 C12 . ADD
MTZ C5 N2 . ADD
MTZ C3 S . 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
MTZ C14 C15 single 1.524 0.020
MTZ C14 N5 single 1.469 0.020
MTZ H141 C14 single 1.092 0.020
MTZ H142 C14 single 1.092 0.020
MTZ C15 O single 1.426 0.020
MTZ H151 C15 single 1.092 0.020
MTZ H152 C15 single 1.092 0.020
MTZ O C16 single 1.426 0.020
MTZ C16 C17 single 1.524 0.020
MTZ H161 C16 single 1.092 0.020
MTZ H162 C16 single 1.092 0.020
MTZ C17 N5 single 1.469 0.020
MTZ H171 C17 single 1.092 0.020
MTZ H172 C17 single 1.092 0.020
MTZ N5 C11 single 1.405 0.020
MTZ C11 C12 double 1.390 0.020
MTZ C11 C10 single 1.390 0.020
MTZ C12 C13 single 1.390 0.020
MTZ H12 C12 single 1.083 0.020
MTZ C13 C8 double 1.390 0.020
MTZ H13 C13 single 1.083 0.020
MTZ C10 C9 double 1.390 0.020
MTZ H10 C10 single 1.083 0.020
MTZ C9 C8 single 1.390 0.020
MTZ H9 C9 single 1.083 0.020
MTZ C8 N4 single 1.400 0.020
MTZ N4 C5 double 1.355 0.020
MTZ C5 N2 single 1.350 0.020
MTZ C5 N3 single 1.350 0.020
MTZ N2 C4 double 1.350 0.020
MTZ N3 C6 double 1.337 0.020
MTZ C6 C7 single 1.457 0.020
MTZ H6 C6 single 1.083 0.020
MTZ C7 C4 single 1.511 0.020
MTZ H7C1 C7 single 1.092 0.020
MTZ H7C2 C7 single 1.092 0.020
MTZ C4 C3 single 1.490 0.020
MTZ C3 S single 1.745 0.020
MTZ C3 C1 double 1.490 0.020
MTZ S C single 1.745 0.020
MTZ C2 C1 single 1.506 0.020
MTZ C1 N1 single 1.350 0.020
MTZ H2C1 C2 single 1.059 0.020
MTZ H2C2 C2 single 1.059 0.020
MTZ H2C3 C2 single 1.059 0.020
MTZ N1 C double 1.350 0.020
MTZ C N single 1.355 0.020
MTZ HN1 N single 1.010 0.020
MTZ HN2 N single 1.010 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
MTZ HN1 N HN2 120.000 3.000
MTZ HN1 N C 120.000 3.000
MTZ HN2 N C 120.000 3.000
MTZ N C S 108.000 3.000
MTZ N C N1 108.000 3.000
MTZ S C N1 108.000 3.000
MTZ C S C3 97.509 3.000
MTZ C N1 C1 108.000 3.000
MTZ N1 C1 C2 126.000 3.000
MTZ N1 C1 C3 108.000 3.000
MTZ C2 C1 C3 126.000 3.000
MTZ C1 C2 H2C3 109.470 3.000
MTZ C1 C2 H2C2 109.470 3.000
MTZ C1 C2 H2C1 109.470 3.000
MTZ H2C3 C2 H2C2 109.470 3.000
MTZ H2C3 C2 H2C1 109.470 3.000
MTZ H2C2 C2 H2C1 109.470 3.000
MTZ C1 C3 C4 126.000 3.000
MTZ C1 C3 S 108.000 3.000
MTZ C4 C3 S 108.000 3.000
MTZ C3 C4 N2 120.000 3.000
MTZ C3 C4 C7 120.000 3.000
MTZ N2 C4 C7 120.000 3.000
MTZ C4 N2 C5 120.000 3.000
MTZ C4 C7 H7C1 109.470 3.000
MTZ C4 C7 H7C2 109.470 3.000
MTZ C4 C7 C6 109.500 3.000
MTZ H7C1 C7 H7C2 107.900 3.000
MTZ H7C1 C7 C6 109.470 3.000
MTZ H7C2 C7 C6 109.470 3.000
MTZ C7 C6 H6 120.000 3.000
MTZ C7 C6 N3 120.000 3.000
MTZ H6 C6 N3 120.000 3.000
MTZ C6 N3 C5 120.000 3.000
MTZ N3 C5 N4 120.000 3.000
MTZ N3 C5 N2 120.000 3.000
MTZ N4 C5 N2 120.000 3.000
MTZ C5 N4 C8 120.000 3.000
MTZ N4 C8 C13 120.000 3.000
MTZ N4 C8 C9 120.000 3.000
MTZ C13 C8 C9 120.000 3.000
MTZ C8 C13 H13 120.000 3.000
MTZ C8 C13 C12 120.000 3.000
MTZ H13 C13 C12 120.000 3.000
MTZ C13 C12 H12 120.000 3.000
MTZ C13 C12 C11 120.000 3.000
MTZ H12 C12 C11 120.000 3.000
MTZ C8 C9 H9 120.000 3.000
MTZ C8 C9 C10 120.000 3.000
MTZ H9 C9 C10 120.000 3.000
MTZ C9 C10 H10 120.000 3.000
MTZ C9 C10 C11 120.000 3.000
MTZ H10 C10 C11 120.000 3.000
MTZ C10 C11 N5 120.000 3.000
MTZ C10 C11 C12 120.000 3.000
MTZ N5 C11 C12 120.000 3.000
MTZ C11 N5 C14 109.500 3.000
MTZ C11 N5 C17 109.500 3.000
MTZ C14 N5 C17 109.470 3.000
MTZ N5 C14 H142 109.470 3.000
MTZ N5 C14 H141 109.470 3.000
MTZ N5 C14 C15 109.470 3.000
MTZ H142 C14 H141 107.900 3.000
MTZ H142 C14 C15 109.470 3.000
MTZ H141 C14 C15 109.470 3.000
MTZ N5 C17 H171 109.470 3.000
MTZ N5 C17 H172 109.470 3.000
MTZ N5 C17 C16 109.470 3.000
MTZ H171 C17 H172 107.900 3.000
MTZ H171 C17 C16 109.470 3.000
MTZ H172 C17 C16 109.470 3.000
MTZ C17 C16 H161 109.470 3.000
MTZ C17 C16 H162 109.470 3.000
MTZ C17 C16 O 109.470 3.000
MTZ H161 C16 H162 107.900 3.000
MTZ H161 C16 O 109.470 3.000
MTZ H162 C16 O 109.470 3.000
MTZ C16 O C15 111.800 3.000
MTZ O C15 H152 109.470 3.000
MTZ O C15 H151 109.470 3.000
MTZ O C15 C14 109.470 3.000
MTZ H152 C15 H151 107.900 3.000
MTZ H152 C15 C14 109.470 3.000
MTZ H151 C15 C14 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
MTZ CONST_1 HN2 N C N1 179.994 0.000 0
MTZ CONST_2 N C S C3 180.000 0.000 0
MTZ CONST_3 N C N1 C1 180.000 0.000 0
MTZ CONST_4 C N1 C1 C3 0.000 0.000 0
MTZ var_1 N1 C1 C2 H2C1 89.971 20.000 1
MTZ CONST_5 N1 C1 C3 C4 180.000 0.000 0
MTZ CONST_6 C1 C3 S C 0.000 0.000 0
MTZ var_2 C1 C3 C4 C7 179.352 20.000 1
MTZ CONST_7 C3 C4 N2 C5 180.000 0.000 0
MTZ CONST_8 C3 C4 C7 C6 180.000 0.000 0
MTZ CONST_9 C4 C7 C6 N3 0.000 0.000 0
MTZ CONST_10 C7 C6 N3 C5 0.000 0.000 0
MTZ CONST_11 C6 N3 C5 N4 180.000 0.000 0
MTZ CONST_12 N3 C5 N2 C4 0.000 0.000 0
MTZ CONST_13 N3 C5 N4 C8 0.044 0.000 0
MTZ var_3 C5 N4 C8 C9 -45.277 20.000 1
MTZ CONST_14 N4 C8 C13 C12 180.000 0.000 0
MTZ CONST_15 C8 C13 C12 C11 0.000 0.000 0
MTZ CONST_16 N4 C8 C9 C10 180.000 0.000 0
MTZ CONST_17 C8 C9 C10 C11 0.000 0.000 0
MTZ CONST_18 C9 C10 C11 N5 180.000 0.000 0
MTZ CONST_19 C10 C11 C12 C13 0.000 0.000 0
MTZ var_4 C10 C11 N5 C17 0.003 20.000 1
MTZ var_5 C11 N5 C14 C15 180.000 20.000 1
MTZ var_6 N5 C14 C15 O -60.000 20.000 3
MTZ var_7 C11 N5 C17 C16 180.000 20.000 1
MTZ var_8 N5 C17 C16 O 60.000 20.000 3
MTZ var_9 C17 C16 O C15 -60.000 20.000 1
MTZ var_10 C16 O C15 C14 60.000 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
MTZ chir_01 N5 C14 C17 C11 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
MTZ plan-1 C11 0.020
MTZ plan-1 N5 0.020
MTZ plan-1 C12 0.020
MTZ plan-1 C10 0.020
MTZ plan-1 C13 0.020
MTZ plan-1 C9 0.020
MTZ plan-1 C8 0.020
MTZ plan-1 H12 0.020
MTZ plan-1 H13 0.020
MTZ plan-1 H10 0.020
MTZ plan-1 H9 0.020
MTZ plan-1 N4 0.020
MTZ plan-2 N4 0.020
MTZ plan-2 C8 0.020
MTZ plan-2 C5 0.020
MTZ plan-2 N2 0.020
MTZ plan-2 N3 0.020
MTZ plan-2 C6 0.020
MTZ plan-2 C7 0.020
MTZ plan-2 C4 0.020
MTZ plan-2 H6 0.020
MTZ plan-2 C3 0.020
MTZ plan-3 C3 0.020
MTZ plan-3 C4 0.020
MTZ plan-3 S 0.020
MTZ plan-3 C1 0.020
MTZ plan-3 N1 0.020
MTZ plan-3 C 0.020
MTZ plan-3 C2 0.020
MTZ plan-3 N 0.020
MTZ plan-3 HN1 0.020
MTZ plan-3 HN2 0.020
MTZ plan-4 N 0.020
MTZ plan-4 C 0.020
MTZ plan-4 HN1 0.020
MTZ plan-4 HN2 0.020
# ------------------------------------------------------
|
