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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
CEI CEI 'N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZ' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEI
#
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
CEI O33 O O 0.000 0.000 0.000 0.000
CEI C2 C C 0.000 0.086 -0.483 -1.108
CEI C10 C CH2 0.000 1.440 -0.686 -1.738
CEI H101 H H 0.000 1.496 -0.116 -2.669
CEI H102 H H 0.000 1.586 -1.746 -1.953
CEI C11 C CR6 0.000 2.511 -0.211 -0.792
CEI C16 C CR16 0.000 3.062 -1.089 0.123
CEI H16 H H 0.000 2.724 -2.117 0.159
CEI C15 C CR16 0.000 4.045 -0.655 0.993
CEI H15 H H 0.000 4.476 -1.342 1.710
CEI C14 C CR6 0.000 4.478 0.661 0.947
CEI O17 O OH1 0.000 5.445 1.089 1.801
CEI H17 H H 0.000 6.313 0.959 1.395
CEI C13 C CR16 0.000 3.920 1.541 0.031
CEI H13 H H 0.000 4.251 2.572 -0.001
CEI C12 C CR16 0.000 2.942 1.101 -0.840
CEI H12 H H 0.000 2.512 1.786 -1.561
CEI N1 N NH1 0.000 -1.028 -0.838 -1.777
CEI HN1 H H 0.000 -0.957 -1.240 -2.701
CEI C9 C CR6 0.000 -2.280 -0.650 -1.194
CEI N4 N NRD6 0.000 -2.373 -0.122 0.019
CEI C5 C CR16 0.000 -3.558 0.055 0.572
CEI H5 H H 0.000 -3.634 0.485 1.563
CEI C6 C CR6 0.000 -4.712 -0.312 -0.119
CEI C19 C CR6 0.000 -6.044 -0.113 0.500
CEI C24 C CR16 0.000 -7.037 -1.078 0.347
CEI H24 H H 0.000 -6.839 -1.973 -0.229
CEI C23 C CR16 0.000 -8.274 -0.892 0.928
CEI H23 H H 0.000 -9.043 -1.645 0.816
CEI C22 C CR6 0.000 -8.532 0.259 1.658
CEI O25 O OH1 0.000 -9.753 0.441 2.227
CEI H25 H H 0.000 -10.334 0.899 1.604
CEI C21 C CR16 0.000 -7.547 1.225 1.809
CEI H21 H H 0.000 -7.752 2.123 2.379
CEI C20 C CR16 0.000 -6.308 1.043 1.234
CEI H20 H H 0.000 -5.539 1.797 1.352
CEI N7 N NRD6 0.000 -4.616 -0.841 -1.335
CEI C8 C CR6 0.000 -3.431 -1.013 -1.888
CEI C26 C CH2 0.000 -3.322 -1.613 -3.266
CEI H261 H H 0.000 -4.155 -2.300 -3.430
CEI H262 H H 0.000 -2.379 -2.157 -3.351
CEI C27 C CR6 0.000 -3.364 -0.514 -4.297
CEI C32 C CR16 0.000 -2.193 0.084 -4.717
CEI H32 H H 0.000 -1.244 -0.236 -4.305
CEI C31 C CR16 0.000 -2.232 1.091 -5.663
CEI H31 H H 0.000 -1.313 1.560 -5.992
CEI C30 C CR16 0.000 -3.442 1.500 -6.188
CEI H30 H H 0.000 -3.471 2.290 -6.928
CEI C29 C CR16 0.000 -4.615 0.901 -5.769
CEI H29 H H 0.000 -5.564 1.223 -6.179
CEI C28 C CR16 0.000 -4.575 -0.110 -4.826
CEI H28 H H 0.000 -5.493 -0.584 -4.502
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
CEI O33 n/a C2 START
CEI C2 O33 N1 .
CEI C10 C2 C11 .
CEI H101 C10 . .
CEI H102 C10 . .
CEI C11 C10 C16 .
CEI C16 C11 C15 .
CEI H16 C16 . .
CEI C15 C16 C14 .
CEI H15 C15 . .
CEI C14 C15 C13 .
CEI O17 C14 H17 .
CEI H17 O17 . .
CEI C13 C14 C12 .
CEI H13 C13 . .
CEI C12 C13 H12 .
CEI H12 C12 . .
CEI N1 C2 C9 .
CEI HN1 N1 . .
CEI C9 N1 N4 .
CEI N4 C9 C5 .
CEI C5 N4 C6 .
CEI H5 C5 . .
CEI C6 C5 N7 .
CEI C19 C6 C24 .
CEI C24 C19 C23 .
CEI H24 C24 . .
CEI C23 C24 C22 .
CEI H23 C23 . .
CEI C22 C23 C21 .
CEI O25 C22 H25 .
CEI H25 O25 . .
CEI C21 C22 C20 .
CEI H21 C21 . .
CEI C20 C21 H20 .
CEI H20 C20 . .
CEI N7 C6 C8 .
CEI C8 N7 C26 .
CEI C26 C8 C27 .
CEI H261 C26 . .
CEI H262 C26 . .
CEI C27 C26 C32 .
CEI C32 C27 C31 .
CEI H32 C32 . .
CEI C31 C32 C30 .
CEI H31 C31 . .
CEI C30 C31 C29 .
CEI H30 C30 . .
CEI C29 C30 C28 .
CEI H29 C29 . .
CEI C28 C29 H28 .
CEI H28 C28 . END
CEI C11 C12 . ADD
CEI C9 C8 . ADD
CEI C27 C28 . ADD
CEI C19 C20 . 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
CEI C2 O33 double 1.220 0.020
CEI C10 C2 single 1.510 0.020
CEI N1 C2 single 1.330 0.020
CEI C11 C10 single 1.511 0.020
CEI H101 C10 single 1.092 0.020
CEI H102 C10 single 1.092 0.020
CEI C11 C12 double 1.390 0.020
CEI C16 C11 single 1.390 0.020
CEI C12 C13 single 1.390 0.020
CEI H12 C12 single 1.083 0.020
CEI C13 C14 double 1.390 0.020
CEI H13 C13 single 1.083 0.020
CEI O17 C14 single 1.362 0.020
CEI C14 C15 single 1.390 0.020
CEI H17 O17 single 0.967 0.020
CEI C15 C16 double 1.390 0.020
CEI H15 C15 single 1.083 0.020
CEI H16 C16 single 1.083 0.020
CEI C9 N1 single 1.350 0.020
CEI HN1 N1 single 1.010 0.020
CEI C9 C8 double 1.487 0.020
CEI N4 C9 single 1.350 0.020
CEI C26 C8 single 1.511 0.020
CEI C8 N7 single 1.350 0.020
CEI C27 C26 single 1.511 0.020
CEI H261 C26 single 1.092 0.020
CEI H262 C26 single 1.092 0.020
CEI C27 C28 double 1.390 0.020
CEI C32 C27 single 1.390 0.020
CEI C28 C29 single 1.390 0.020
CEI H28 C28 single 1.083 0.020
CEI C29 C30 double 1.390 0.020
CEI H29 C29 single 1.083 0.020
CEI C30 C31 single 1.390 0.020
CEI H30 C30 single 1.083 0.020
CEI C31 C32 double 1.390 0.020
CEI H31 C31 single 1.083 0.020
CEI H32 C32 single 1.083 0.020
CEI N7 C6 double 1.350 0.020
CEI C6 C5 single 1.390 0.020
CEI C19 C6 single 1.487 0.020
CEI C5 N4 double 1.337 0.020
CEI H5 C5 single 1.083 0.020
CEI C19 C20 double 1.390 0.020
CEI C24 C19 single 1.390 0.020
CEI C20 C21 single 1.390 0.020
CEI H20 C20 single 1.083 0.020
CEI C21 C22 double 1.390 0.020
CEI H21 C21 single 1.083 0.020
CEI O25 C22 single 1.362 0.020
CEI C22 C23 single 1.390 0.020
CEI H25 O25 single 0.967 0.020
CEI C23 C24 double 1.390 0.020
CEI H23 C23 single 1.083 0.020
CEI H24 C24 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
CEI O33 C2 C10 120.500 3.000
CEI O33 C2 N1 123.000 3.000
CEI C10 C2 N1 116.500 3.000
CEI C2 C10 H101 109.470 3.000
CEI C2 C10 H102 109.470 3.000
CEI C2 C10 C11 109.470 3.000
CEI H101 C10 H102 107.900 3.000
CEI H101 C10 C11 109.470 3.000
CEI H102 C10 C11 109.470 3.000
CEI C10 C11 C16 120.000 3.000
CEI C10 C11 C12 120.000 3.000
CEI C16 C11 C12 120.000 3.000
CEI C11 C16 H16 120.000 3.000
CEI C11 C16 C15 120.000 3.000
CEI H16 C16 C15 120.000 3.000
CEI C16 C15 H15 120.000 3.000
CEI C16 C15 C14 120.000 3.000
CEI H15 C15 C14 120.000 3.000
CEI C15 C14 O17 120.000 3.000
CEI C15 C14 C13 120.000 3.000
CEI O17 C14 C13 120.000 3.000
CEI C14 O17 H17 109.470 3.000
CEI C14 C13 H13 120.000 3.000
CEI C14 C13 C12 120.000 3.000
CEI H13 C13 C12 120.000 3.000
CEI C13 C12 H12 120.000 3.000
CEI C13 C12 C11 120.000 3.000
CEI H12 C12 C11 120.000 3.000
CEI C2 N1 HN1 120.000 3.000
CEI C2 N1 C9 120.000 3.000
CEI HN1 N1 C9 120.000 3.000
CEI N1 C9 N4 120.000 3.000
CEI N1 C9 C8 120.000 3.000
CEI N4 C9 C8 120.000 3.000
CEI C9 N4 C5 120.000 3.000
CEI N4 C5 H5 120.000 3.000
CEI N4 C5 C6 120.000 3.000
CEI H5 C5 C6 120.000 3.000
CEI C5 C6 C19 120.000 3.000
CEI C5 C6 N7 120.000 3.000
CEI C19 C6 N7 120.000 3.000
CEI C6 C19 C24 120.000 3.000
CEI C6 C19 C20 120.000 3.000
CEI C24 C19 C20 120.000 3.000
CEI C19 C24 H24 120.000 3.000
CEI C19 C24 C23 120.000 3.000
CEI H24 C24 C23 120.000 3.000
CEI C24 C23 H23 120.000 3.000
CEI C24 C23 C22 120.000 3.000
CEI H23 C23 C22 120.000 3.000
CEI C23 C22 O25 120.000 3.000
CEI C23 C22 C21 120.000 3.000
CEI O25 C22 C21 120.000 3.000
CEI C22 O25 H25 109.470 3.000
CEI C22 C21 H21 120.000 3.000
CEI C22 C21 C20 120.000 3.000
CEI H21 C21 C20 120.000 3.000
CEI C21 C20 H20 120.000 3.000
CEI C21 C20 C19 120.000 3.000
CEI H20 C20 C19 120.000 3.000
CEI C6 N7 C8 120.000 3.000
CEI N7 C8 C26 120.000 3.000
CEI N7 C8 C9 120.000 3.000
CEI C26 C8 C9 120.000 3.000
CEI C8 C26 H261 109.470 3.000
CEI C8 C26 H262 109.470 3.000
CEI C8 C26 C27 109.470 3.000
CEI H261 C26 H262 107.900 3.000
CEI H261 C26 C27 109.470 3.000
CEI H262 C26 C27 109.470 3.000
CEI C26 C27 C32 120.000 3.000
CEI C26 C27 C28 120.000 3.000
CEI C32 C27 C28 120.000 3.000
CEI C27 C32 H32 120.000 3.000
CEI C27 C32 C31 120.000 3.000
CEI H32 C32 C31 120.000 3.000
CEI C32 C31 H31 120.000 3.000
CEI C32 C31 C30 120.000 3.000
CEI H31 C31 C30 120.000 3.000
CEI C31 C30 H30 120.000 3.000
CEI C31 C30 C29 120.000 3.000
CEI H30 C30 C29 120.000 3.000
CEI C30 C29 H29 120.000 3.000
CEI C30 C29 C28 120.000 3.000
CEI H29 C29 C28 120.000 3.000
CEI C29 C28 H28 120.000 3.000
CEI C29 C28 C27 120.000 3.000
CEI H28 C28 C27 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
CEI var_1 O33 C2 C10 C11 0.077 20.000 3
CEI var_2 C2 C10 C11 C16 89.988 20.000 2
CEI CONST_1 C10 C11 C12 C13 180.000 0.000 0
CEI CONST_2 C10 C11 C16 C15 180.000 0.000 0
CEI CONST_3 C11 C16 C15 C14 0.000 0.000 0
CEI CONST_4 C16 C15 C14 C13 0.000 0.000 0
CEI var_3 C15 C14 O17 H17 89.998 20.000 1
CEI CONST_5 C15 C14 C13 C12 0.000 0.000 0
CEI CONST_6 C14 C13 C12 C11 0.000 0.000 0
CEI CONST_7 O33 C2 N1 C9 0.000 0.000 0
CEI var_4 C2 N1 C9 N4 0.029 20.000 1
CEI CONST_8 N1 C9 C8 N7 180.000 0.000 0
CEI CONST_9 N1 C9 N4 C5 180.000 0.000 0
CEI CONST_10 C9 N4 C5 C6 0.000 0.000 0
CEI CONST_11 N4 C5 C6 N7 0.000 0.000 0
CEI CONST_12 C5 C6 C19 C24 180.000 0.000 0
CEI CONST_13 C6 C19 C20 C21 180.000 0.000 0
CEI CONST_14 C6 C19 C24 C23 180.000 0.000 0
CEI CONST_15 C19 C24 C23 C22 0.000 0.000 0
CEI CONST_16 C24 C23 C22 C21 0.000 0.000 0
CEI var_5 C23 C22 O25 H25 -89.972 20.000 1
CEI CONST_17 C23 C22 C21 C20 0.000 0.000 0
CEI CONST_18 C22 C21 C20 C19 0.000 0.000 0
CEI CONST_19 C5 C6 N7 C8 0.000 0.000 0
CEI CONST_20 C6 N7 C8 C26 180.000 0.000 0
CEI var_6 N7 C8 C26 C27 89.975 20.000 2
CEI var_7 C8 C26 C27 C32 90.036 20.000 2
CEI CONST_21 C26 C27 C28 C29 180.000 0.000 0
CEI CONST_22 C26 C27 C32 C31 180.000 0.000 0
CEI CONST_23 C27 C32 C31 C30 0.000 0.000 0
CEI CONST_24 C32 C31 C30 C29 0.000 0.000 0
CEI CONST_25 C31 C30 C29 C28 0.000 0.000 0
CEI CONST_26 C30 C29 C28 C27 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
CEI plan-1 C2 0.020
CEI plan-1 O33 0.020
CEI plan-1 C10 0.020
CEI plan-1 N1 0.020
CEI plan-1 HN1 0.020
CEI plan-2 C11 0.020
CEI plan-2 C10 0.020
CEI plan-2 C12 0.020
CEI plan-2 C16 0.020
CEI plan-2 C13 0.020
CEI plan-2 C14 0.020
CEI plan-2 C15 0.020
CEI plan-2 H12 0.020
CEI plan-2 H13 0.020
CEI plan-2 O17 0.020
CEI plan-2 H15 0.020
CEI plan-2 H16 0.020
CEI plan-3 N1 0.020
CEI plan-3 C2 0.020
CEI plan-3 C9 0.020
CEI plan-3 HN1 0.020
CEI plan-4 C9 0.020
CEI plan-4 N1 0.020
CEI plan-4 C8 0.020
CEI plan-4 N4 0.020
CEI plan-4 N7 0.020
CEI plan-4 C6 0.020
CEI plan-4 C5 0.020
CEI plan-4 C26 0.020
CEI plan-4 C19 0.020
CEI plan-4 H5 0.020
CEI plan-4 HN1 0.020
CEI plan-5 C27 0.020
CEI plan-5 C26 0.020
CEI plan-5 C28 0.020
CEI plan-5 C32 0.020
CEI plan-5 C29 0.020
CEI plan-5 C30 0.020
CEI plan-5 C31 0.020
CEI plan-5 H28 0.020
CEI plan-5 H29 0.020
CEI plan-5 H30 0.020
CEI plan-5 H31 0.020
CEI plan-5 H32 0.020
CEI plan-6 C19 0.020
CEI plan-6 C6 0.020
CEI plan-6 C20 0.020
CEI plan-6 C24 0.020
CEI plan-6 C21 0.020
CEI plan-6 C22 0.020
CEI plan-6 C23 0.020
CEI plan-6 H20 0.020
CEI plan-6 H21 0.020
CEI plan-6 O25 0.020
CEI plan-6 H23 0.020
CEI plan-6 H24 0.020
# ------------------------------------------------------
|
