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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
RAZ RAZ '(1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-' non-polymer 41 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RAZ
#
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
RAZ C32 C CH3 0.000 0.000 0.000 0.000
RAZ H321 H H 0.000 0.405 0.017 0.979
RAZ H322 H H 0.000 0.215 -0.933 -0.454
RAZ H323 H H 0.000 0.434 0.778 -0.573
RAZ C31 C C 0.000 -1.493 0.196 0.068
RAZ C05 C C1 0.000 -2.239 -0.856 0.174
RAZ H05 H H 0.000 -1.755 -1.818 0.203
RAZ C02 C CH2 0.000 -3.738 -0.821 0.257
RAZ H022 H H 0.000 -4.043 -0.992 1.292
RAZ H021 H H 0.000 -4.151 -1.608 -0.378
RAZ C07 C CH2 0.000 -2.021 1.599 0.008
RAZ H071 H H 0.000 -1.981 1.952 -1.025
RAZ H072 H H 0.000 -1.400 2.242 0.635
RAZ C03 C CH2 0.000 -3.467 1.640 0.507
RAZ H031 H H 0.000 -3.911 2.613 0.285
RAZ H032 H H 0.000 -3.495 1.466 1.585
RAZ C01 C CH1 0.000 -4.259 0.540 -0.211
RAZ H01 H H 0.000 -4.121 0.634 -1.297
RAZ N08 N NT1 1.000 -5.685 0.662 0.119
RAZ H08 H H 0.000 -5.811 0.572 1.140
RAZ C19 C CH3 0.000 -6.179 1.974 -0.322
RAZ H193 H H 0.000 -5.636 2.738 0.169
RAZ H192 H H 0.000 -6.050 2.065 -1.369
RAZ H191 H H 0.000 -7.207 2.062 -0.084
RAZ C11 C CH2 0.000 -6.438 -0.400 -0.562
RAZ H111 H H 0.000 -6.013 -1.371 -0.303
RAZ H112 H H 0.000 -6.378 -0.253 -1.642
RAZ C10 C CH2 0.000 -7.903 -0.349 -0.120
RAZ H101 H H 0.000 -8.327 0.624 -0.379
RAZ H102 H H 0.000 -7.962 -0.494 0.960
RAZ C09 C C1 0.000 -8.675 -1.438 -0.819
RAZ H09 H H 0.000 -8.632 -1.526 -1.891
RAZ C14 C C 0.000 -9.399 -2.278 -0.122
RAZ C18 C CH3 0.000 -10.033 -3.468 -0.797
RAZ H183 H H 0.000 -9.673 -4.361 -0.354
RAZ H182 H H 0.000 -11.086 -3.419 -0.686
RAZ H181 H H 0.000 -9.787 -3.463 -1.828
RAZ C17 C CH3 0.000 -9.598 -2.056 1.356
RAZ H173 H H 0.000 -10.634 -2.041 1.576
RAZ H172 H H 0.000 -9.134 -2.839 1.898
RAZ H171 H H 0.000 -9.166 -1.130 1.636
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
RAZ C32 n/a C31 START
RAZ H321 C32 . .
RAZ H322 C32 . .
RAZ H323 C32 . .
RAZ C31 C32 C07 .
RAZ C05 C31 C02 .
RAZ H05 C05 . .
RAZ C02 C05 H021 .
RAZ H022 C02 . .
RAZ H021 C02 . .
RAZ C07 C31 C03 .
RAZ H071 C07 . .
RAZ H072 C07 . .
RAZ C03 C07 C01 .
RAZ H031 C03 . .
RAZ H032 C03 . .
RAZ C01 C03 N08 .
RAZ H01 C01 . .
RAZ N08 C01 C11 .
RAZ H08 N08 . .
RAZ C19 N08 H191 .
RAZ H193 C19 . .
RAZ H192 C19 . .
RAZ H191 C19 . .
RAZ C11 N08 C10 .
RAZ H111 C11 . .
RAZ H112 C11 . .
RAZ C10 C11 C09 .
RAZ H101 C10 . .
RAZ H102 C10 . .
RAZ C09 C10 C14 .
RAZ H09 C09 . .
RAZ C14 C09 C17 .
RAZ C18 C14 H181 .
RAZ H183 C18 . .
RAZ H182 C18 . .
RAZ H181 C18 . .
RAZ C17 C14 H171 .
RAZ H173 C17 . .
RAZ H172 C17 . .
RAZ H171 C17 . END
RAZ C01 C02 . 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
RAZ C01 C02 single 1.524 0.020
RAZ C01 C03 single 1.524 0.020
RAZ N08 C01 single 1.475 0.020
RAZ H01 C01 single 1.099 0.020
RAZ C02 C05 single 1.510 0.020
RAZ H021 C02 single 1.092 0.020
RAZ H022 C02 single 1.092 0.020
RAZ C03 C07 single 1.524 0.020
RAZ H031 C03 single 1.092 0.020
RAZ H032 C03 single 1.092 0.020
RAZ C05 C31 double 1.340 0.020
RAZ H05 C05 single 1.077 0.020
RAZ C07 C31 single 1.510 0.020
RAZ H071 C07 single 1.092 0.020
RAZ H072 C07 single 1.092 0.020
RAZ C11 N08 single 1.472 0.020
RAZ C19 N08 single 1.472 0.020
RAZ H08 N08 single 1.033 0.020
RAZ C09 C10 single 1.510 0.020
RAZ C14 C09 double 1.340 0.020
RAZ H09 C09 single 1.077 0.020
RAZ C10 C11 single 1.524 0.020
RAZ H101 C10 single 1.092 0.020
RAZ H102 C10 single 1.092 0.020
RAZ H111 C11 single 1.092 0.020
RAZ H112 C11 single 1.092 0.020
RAZ C17 C14 single 1.500 0.020
RAZ C18 C14 single 1.500 0.020
RAZ H171 C17 single 1.059 0.020
RAZ H172 C17 single 1.059 0.020
RAZ H173 C17 single 1.059 0.020
RAZ H181 C18 single 1.059 0.020
RAZ H182 C18 single 1.059 0.020
RAZ H183 C18 single 1.059 0.020
RAZ H191 C19 single 1.059 0.020
RAZ H192 C19 single 1.059 0.020
RAZ H193 C19 single 1.059 0.020
RAZ C31 C32 single 1.500 0.020
RAZ H321 C32 single 1.059 0.020
RAZ H322 C32 single 1.059 0.020
RAZ H323 C32 single 1.059 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
RAZ H321 C32 H322 109.470 3.000
RAZ H321 C32 H323 109.470 3.000
RAZ H322 C32 H323 109.470 3.000
RAZ H321 C32 C31 109.470 3.000
RAZ H322 C32 C31 109.470 3.000
RAZ H323 C32 C31 109.470 3.000
RAZ C32 C31 C05 120.000 3.000
RAZ C32 C31 C07 120.000 3.000
RAZ C05 C31 C07 120.000 3.000
RAZ C31 C05 H05 120.000 3.000
RAZ C31 C05 C02 120.500 3.000
RAZ H05 C05 C02 120.000 3.000
RAZ C05 C02 H022 109.470 3.000
RAZ C05 C02 H021 109.470 3.000
RAZ C05 C02 C01 109.470 3.000
RAZ H022 C02 H021 107.900 3.000
RAZ H022 C02 C01 109.470 3.000
RAZ H021 C02 C01 109.470 3.000
RAZ C31 C07 H071 109.470 3.000
RAZ C31 C07 H072 109.470 3.000
RAZ C31 C07 C03 109.470 3.000
RAZ H071 C07 H072 107.900 3.000
RAZ H071 C07 C03 109.470 3.000
RAZ H072 C07 C03 109.470 3.000
RAZ C07 C03 H031 109.470 3.000
RAZ C07 C03 H032 109.470 3.000
RAZ C07 C03 C01 111.000 3.000
RAZ H031 C03 H032 107.900 3.000
RAZ H031 C03 C01 109.470 3.000
RAZ H032 C03 C01 109.470 3.000
RAZ C03 C01 H01 108.340 3.000
RAZ C03 C01 N08 109.500 3.000
RAZ C03 C01 C02 109.470 3.000
RAZ H01 C01 N08 109.500 3.000
RAZ H01 C01 C02 108.340 3.000
RAZ N08 C01 C02 109.500 3.000
RAZ C01 N08 H08 109.500 3.000
RAZ C01 N08 C19 109.500 3.000
RAZ C01 N08 C11 109.500 3.000
RAZ H08 N08 C19 109.500 3.000
RAZ H08 N08 C11 109.500 3.000
RAZ C19 N08 C11 109.500 3.000
RAZ N08 C19 H193 109.500 3.000
RAZ N08 C19 H192 109.500 3.000
RAZ N08 C19 H191 109.500 3.000
RAZ H193 C19 H192 109.470 3.000
RAZ H193 C19 H191 109.470 3.000
RAZ H192 C19 H191 109.470 3.000
RAZ N08 C11 H111 109.500 3.000
RAZ N08 C11 H112 109.500 3.000
RAZ N08 C11 C10 109.500 3.000
RAZ H111 C11 H112 107.900 3.000
RAZ H111 C11 C10 109.470 3.000
RAZ H112 C11 C10 109.470 3.000
RAZ C11 C10 H101 109.470 3.000
RAZ C11 C10 H102 109.470 3.000
RAZ C11 C10 C09 109.470 3.000
RAZ H101 C10 H102 107.900 3.000
RAZ H101 C10 C09 109.470 3.000
RAZ H102 C10 C09 109.470 3.000
RAZ C10 C09 H09 120.000 3.000
RAZ C10 C09 C14 120.500 3.000
RAZ H09 C09 C14 120.000 3.000
RAZ C09 C14 C18 120.000 3.000
RAZ C09 C14 C17 120.000 3.000
RAZ C18 C14 C17 120.000 3.000
RAZ C14 C18 H183 109.470 3.000
RAZ C14 C18 H182 109.470 3.000
RAZ C14 C18 H181 109.470 3.000
RAZ H183 C18 H182 109.470 3.000
RAZ H183 C18 H181 109.470 3.000
RAZ H182 C18 H181 109.470 3.000
RAZ C14 C17 H173 109.470 3.000
RAZ C14 C17 H172 109.470 3.000
RAZ C14 C17 H171 109.470 3.000
RAZ H173 C17 H172 109.470 3.000
RAZ H173 C17 H171 109.470 3.000
RAZ H172 C17 H171 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
RAZ var_1 H323 C32 C31 C07 -29.998 20.000 1
RAZ var_2 C32 C31 C05 C02 180.000 20.000 1
RAZ var_3 C31 C05 C02 C01 30.000 20.000 1
RAZ var_4 C32 C31 C07 C03 -150.000 20.000 3
RAZ var_5 C31 C07 C03 C01 -60.000 20.000 3
RAZ var_6 C07 C03 C01 N08 180.000 20.000 3
RAZ var_7 C03 C01 C02 C05 -60.000 20.000 3
RAZ var_8 C03 C01 N08 C11 -179.553 20.000 1
RAZ var_9 C01 N08 C19 H191 -179.957 20.000 1
RAZ var_10 C01 N08 C11 C10 174.999 20.000 1
RAZ var_11 N08 C11 C10 C09 -179.992 20.000 3
RAZ var_12 C11 C10 C09 C14 127.268 20.000 1
RAZ CONST_1 C10 C09 C14 C17 7.562 0.000 0
RAZ var_13 C09 C14 C18 H181 0.013 20.000 1
RAZ var_14 C09 C14 C17 H171 5.594 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
RAZ chir_01 C01 C02 C03 N08 positiv
RAZ chir_02 N08 C01 C11 C19 positiv
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
RAZ plan-1 C05 0.020
RAZ plan-1 C02 0.020
RAZ plan-1 C31 0.020
RAZ plan-1 H05 0.020
RAZ plan-2 C09 0.020
RAZ plan-2 C10 0.020
RAZ plan-2 C14 0.020
RAZ plan-2 H09 0.020
RAZ plan-2 C17 0.020
RAZ plan-2 C18 0.020
RAZ plan-3 C31 0.020
RAZ plan-3 C05 0.020
RAZ plan-3 C07 0.020
RAZ plan-3 C32 0.020
RAZ plan-3 H05 0.020
# ------------------------------------------------------
|
