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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
ML4 ML4 '4-(5-{[(2'-methylbiphenyl-2-yl)methy' non-polymer 58 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ML4
#
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
ML4 O1 O OC -0.500 0.000 0.000 0.000
ML4 C2 C C 0.000 -0.849 0.035 0.918
ML4 O3 O OC -0.500 -0.501 -0.181 2.100
ML4 C4 C CH1 0.000 -2.291 0.338 0.600
ML4 H4 H H 0.000 -2.707 0.995 1.377
ML4 N5 N NH2 0.000 -2.374 1.008 -0.704
ML4 HN5A H H 0.000 -2.771 1.937 -0.777
ML4 HN5 H H 0.000 -2.034 0.545 -1.539
ML4 C6 C CH2 0.000 -3.088 -0.966 0.556
ML4 H6 H H 0.000 -2.952 -1.507 1.494
ML4 H6A H H 0.000 -2.731 -1.582 -0.273
ML4 C7 C CR6 0.000 -4.550 -0.655 0.360
ML4 C8 C CR16 0.000 -5.069 -0.563 -0.919
ML4 H8 H H 0.000 -4.424 -0.711 -1.776
ML4 C9 C CR16 0.000 -6.407 -0.283 -1.105
ML4 H9 H H 0.000 -6.814 -0.218 -2.106
ML4 C10 C CR6 0.000 -7.235 -0.082 0.000
ML4 C11 C CR16 0.000 -6.705 -0.172 1.286
ML4 H11 H H 0.000 -7.342 -0.018 2.148
ML4 C12 C CR16 0.000 -5.366 -0.457 1.459
ML4 H12 H H 0.000 -4.953 -0.526 2.458
ML4 C13 C CR6 0.000 -8.673 0.223 -0.193
ML4 C14 C CR16 0.000 -9.201 0.312 -1.479
ML4 H14 H H 0.000 -8.560 0.160 -2.339
ML4 N15 N NRD6 0.000 -10.482 0.579 -1.650
ML4 C16 C CR6 0.000 -11.266 0.775 -0.596
ML4 C17 C CR16 0.000 -10.737 0.691 0.691
ML4 H17 H H 0.000 -11.376 0.850 1.550
ML4 N18 N NRD6 0.000 -9.458 0.420 0.862
ML4 N19 N NH1 0.000 -12.613 1.062 -0.777
ML4 HN19 H H 0.000 -12.996 1.123 -1.710
ML4 C20 C CH2 0.000 -13.478 1.276 0.386
ML4 H20 H H 0.000 -13.103 2.121 0.968
ML4 H20A H H 0.000 -13.479 0.379 1.008
ML4 C21 C CR6 0.000 -14.881 1.569 -0.079
ML4 C22 C CR16 0.000 -15.372 2.858 -0.030
ML4 H22 H H 0.000 -14.749 3.659 0.347
ML4 C23 C CR16 0.000 -16.658 3.128 -0.462
ML4 H23 H H 0.000 -17.036 4.142 -0.430
ML4 C24 C CR16 0.000 -17.463 2.107 -0.935
ML4 H24 H H 0.000 -18.471 2.323 -1.268
ML4 C25 C CR16 0.000 -16.984 0.814 -0.983
ML4 H25 H H 0.000 -17.615 0.015 -1.353
ML4 C26 C CR6 0.000 -15.688 0.536 -0.554
ML4 C27 C CR6 0.000 -15.169 -0.853 -0.604
ML4 C28 C CR6 0.000 -14.935 -1.555 0.578
ML4 C33 C CH3 0.000 -15.212 -0.905 1.909
ML4 H33B H H 0.000 -14.491 -1.227 2.616
ML4 H33A H H 0.000 -15.159 0.148 1.807
ML4 H33 H H 0.000 -16.179 -1.179 2.242
ML4 C29 C CR16 0.000 -14.457 -2.848 0.526
ML4 H29 H H 0.000 -14.284 -3.398 1.443
ML4 C30 C CR16 0.000 -14.199 -3.444 -0.696
ML4 H30 H H 0.000 -13.819 -4.458 -0.732
ML4 C31 C CR16 0.000 -14.423 -2.750 -1.871
ML4 H31 H H 0.000 -14.219 -3.221 -2.825
ML4 C32 C CR16 0.000 -14.906 -1.457 -1.830
ML4 H32 H H 0.000 -15.080 -0.914 -2.751
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
ML4 O1 n/a C2 START
ML4 C2 O1 C4 .
ML4 O3 C2 . .
ML4 C4 C2 C6 .
ML4 H4 C4 . .
ML4 N5 C4 HN5 .
ML4 HN5A N5 . .
ML4 HN5 N5 . .
ML4 C6 C4 C7 .
ML4 H6 C6 . .
ML4 H6A C6 . .
ML4 C7 C6 C8 .
ML4 C8 C7 C9 .
ML4 H8 C8 . .
ML4 C9 C8 C10 .
ML4 H9 C9 . .
ML4 C10 C9 C13 .
ML4 C11 C10 C12 .
ML4 H11 C11 . .
ML4 C12 C11 H12 .
ML4 H12 C12 . .
ML4 C13 C10 C14 .
ML4 C14 C13 N15 .
ML4 H14 C14 . .
ML4 N15 C14 C16 .
ML4 C16 N15 N19 .
ML4 C17 C16 N18 .
ML4 H17 C17 . .
ML4 N18 C17 . .
ML4 N19 C16 C20 .
ML4 HN19 N19 . .
ML4 C20 N19 C21 .
ML4 H20 C20 . .
ML4 H20A C20 . .
ML4 C21 C20 C22 .
ML4 C22 C21 C23 .
ML4 H22 C22 . .
ML4 C23 C22 C24 .
ML4 H23 C23 . .
ML4 C24 C23 C25 .
ML4 H24 C24 . .
ML4 C25 C24 C26 .
ML4 H25 C25 . .
ML4 C26 C25 C27 .
ML4 C27 C26 C28 .
ML4 C28 C27 C29 .
ML4 C33 C28 H33 .
ML4 H33B C33 . .
ML4 H33A C33 . .
ML4 H33 C33 . .
ML4 C29 C28 C30 .
ML4 H29 C29 . .
ML4 C30 C29 C31 .
ML4 H30 C30 . .
ML4 C31 C30 C32 .
ML4 H31 C31 . .
ML4 C32 C31 H32 .
ML4 H32 C32 . END
ML4 C7 C12 . ADD
ML4 C13 N18 . ADD
ML4 C21 C26 . ADD
ML4 C27 C32 . 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
ML4 O3 C2 deloc 1.250 0.020
ML4 C2 O1 deloc 1.250 0.020
ML4 C4 C2 single 1.500 0.020
ML4 C6 C4 single 1.524 0.020
ML4 N5 C4 single 1.450 0.020
ML4 H4 C4 single 1.099 0.020
ML4 HN5 N5 single 1.010 0.020
ML4 HN5A N5 single 1.010 0.020
ML4 C7 C6 single 1.511 0.020
ML4 H6 C6 single 1.092 0.020
ML4 H6A C6 single 1.092 0.020
ML4 C7 C12 double 1.390 0.020
ML4 C8 C7 single 1.390 0.020
ML4 C12 C11 single 1.390 0.020
ML4 H12 C12 single 1.083 0.020
ML4 C11 C10 double 1.390 0.020
ML4 H11 C11 single 1.083 0.020
ML4 C13 C10 single 1.487 0.020
ML4 C10 C9 single 1.390 0.020
ML4 C9 C8 double 1.390 0.020
ML4 H9 C9 single 1.083 0.020
ML4 H8 C8 single 1.083 0.020
ML4 C13 N18 double 1.350 0.020
ML4 C14 C13 single 1.390 0.020
ML4 N18 C17 single 1.337 0.020
ML4 C17 C16 double 1.390 0.020
ML4 H17 C17 single 1.083 0.020
ML4 N19 C16 single 1.350 0.020
ML4 C16 N15 single 1.350 0.020
ML4 N15 C14 double 1.337 0.020
ML4 H14 C14 single 1.083 0.020
ML4 C20 N19 single 1.450 0.020
ML4 HN19 N19 single 1.010 0.020
ML4 C21 C20 single 1.511 0.020
ML4 H20 C20 single 1.092 0.020
ML4 H20A C20 single 1.092 0.020
ML4 C22 C21 double 1.390 0.020
ML4 C21 C26 single 1.487 0.020
ML4 C26 C25 double 1.390 0.020
ML4 C27 C26 single 1.487 0.020
ML4 C25 C24 single 1.390 0.020
ML4 H25 C25 single 1.083 0.020
ML4 C24 C23 double 1.390 0.020
ML4 H24 C24 single 1.083 0.020
ML4 C23 C22 single 1.390 0.020
ML4 H23 C23 single 1.083 0.020
ML4 H22 C22 single 1.083 0.020
ML4 C27 C32 double 1.390 0.020
ML4 C28 C27 single 1.487 0.020
ML4 C32 C31 single 1.390 0.020
ML4 H32 C32 single 1.083 0.020
ML4 C31 C30 double 1.390 0.020
ML4 H31 C31 single 1.083 0.020
ML4 C30 C29 single 1.390 0.020
ML4 H30 C30 single 1.083 0.020
ML4 C29 C28 double 1.390 0.020
ML4 H29 C29 single 1.083 0.020
ML4 C33 C28 single 1.506 0.020
ML4 H33 C33 single 1.059 0.020
ML4 H33A C33 single 1.059 0.020
ML4 H33B C33 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
ML4 O1 C2 O3 123.000 3.000
ML4 O1 C2 C4 118.500 3.000
ML4 O3 C2 C4 118.500 3.000
ML4 C2 C4 H4 108.810 3.000
ML4 C2 C4 N5 109.470 3.000
ML4 C2 C4 C6 109.470 3.000
ML4 H4 C4 N5 109.470 3.000
ML4 H4 C4 C6 108.340 3.000
ML4 N5 C4 C6 109.470 3.000
ML4 C4 N5 HN5A 120.000 3.000
ML4 C4 N5 HN5 120.000 3.000
ML4 HN5A N5 HN5 120.000 3.000
ML4 C4 C6 H6 109.470 3.000
ML4 C4 C6 H6A 109.470 3.000
ML4 C4 C6 C7 109.470 3.000
ML4 H6 C6 H6A 107.900 3.000
ML4 H6 C6 C7 109.470 3.000
ML4 H6A C6 C7 109.470 3.000
ML4 C6 C7 C8 120.000 3.000
ML4 C6 C7 C12 120.000 3.000
ML4 C8 C7 C12 120.000 3.000
ML4 C7 C8 H8 120.000 3.000
ML4 C7 C8 C9 120.000 3.000
ML4 H8 C8 C9 120.000 3.000
ML4 C8 C9 H9 120.000 3.000
ML4 C8 C9 C10 120.000 3.000
ML4 H9 C9 C10 120.000 3.000
ML4 C9 C10 C11 120.000 3.000
ML4 C9 C10 C13 120.000 3.000
ML4 C11 C10 C13 120.000 3.000
ML4 C10 C11 H11 120.000 3.000
ML4 C10 C11 C12 120.000 3.000
ML4 H11 C11 C12 120.000 3.000
ML4 C11 C12 H12 120.000 3.000
ML4 C11 C12 C7 120.000 3.000
ML4 H12 C12 C7 120.000 3.000
ML4 C10 C13 C14 120.000 3.000
ML4 C10 C13 N18 120.000 3.000
ML4 C14 C13 N18 120.000 3.000
ML4 C13 C14 H14 120.000 3.000
ML4 C13 C14 N15 120.000 3.000
ML4 H14 C14 N15 120.000 3.000
ML4 C14 N15 C16 120.000 3.000
ML4 N15 C16 C17 120.000 3.000
ML4 N15 C16 N19 120.000 3.000
ML4 C17 C16 N19 120.000 3.000
ML4 C16 C17 H17 120.000 3.000
ML4 C16 C17 N18 120.000 3.000
ML4 H17 C17 N18 120.000 3.000
ML4 C17 N18 C13 120.000 3.000
ML4 C16 N19 HN19 120.000 3.000
ML4 C16 N19 C20 120.000 3.000
ML4 HN19 N19 C20 118.500 3.000
ML4 N19 C20 H20 109.470 3.000
ML4 N19 C20 H20A 109.470 3.000
ML4 N19 C20 C21 109.500 3.000
ML4 H20 C20 H20A 107.900 3.000
ML4 H20 C20 C21 109.470 3.000
ML4 H20A C20 C21 109.470 3.000
ML4 C20 C21 C22 120.000 3.000
ML4 C20 C21 C26 120.000 3.000
ML4 C22 C21 C26 120.000 3.000
ML4 C21 C22 H22 120.000 3.000
ML4 C21 C22 C23 120.000 3.000
ML4 H22 C22 C23 120.000 3.000
ML4 C22 C23 H23 120.000 3.000
ML4 C22 C23 C24 120.000 3.000
ML4 H23 C23 C24 120.000 3.000
ML4 C23 C24 H24 120.000 3.000
ML4 C23 C24 C25 120.000 3.000
ML4 H24 C24 C25 120.000 3.000
ML4 C24 C25 H25 120.000 3.000
ML4 C24 C25 C26 120.000 3.000
ML4 H25 C25 C26 120.000 3.000
ML4 C25 C26 C27 120.000 3.000
ML4 C25 C26 C21 120.000 3.000
ML4 C27 C26 C21 120.000 3.000
ML4 C26 C27 C28 120.000 3.000
ML4 C26 C27 C32 120.000 3.000
ML4 C28 C27 C32 120.000 3.000
ML4 C27 C28 C33 120.000 3.000
ML4 C27 C28 C29 120.000 3.000
ML4 C33 C28 C29 120.000 3.000
ML4 C28 C33 H33B 109.470 3.000
ML4 C28 C33 H33A 109.470 3.000
ML4 C28 C33 H33 109.470 3.000
ML4 H33B C33 H33A 109.470 3.000
ML4 H33B C33 H33 109.470 3.000
ML4 H33A C33 H33 109.470 3.000
ML4 C28 C29 H29 120.000 3.000
ML4 C28 C29 C30 120.000 3.000
ML4 H29 C29 C30 120.000 3.000
ML4 C29 C30 H30 120.000 3.000
ML4 C29 C30 C31 120.000 3.000
ML4 H30 C30 C31 120.000 3.000
ML4 C30 C31 H31 120.000 3.000
ML4 C30 C31 C32 120.000 3.000
ML4 H31 C31 C32 120.000 3.000
ML4 C31 C32 H32 120.000 3.000
ML4 C31 C32 C27 120.000 3.000
ML4 H32 C32 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
ML4 var_1 O1 C2 C4 C6 99.988 20.000 3
ML4 var_2 C2 C4 N5 HN5 60.045 20.000 1
ML4 var_3 C2 C4 C6 C7 175.004 20.000 3
ML4 var_4 C4 C6 C7 C8 89.993 20.000 2
ML4 CONST_1 C6 C7 C12 C11 180.000 0.000 0
ML4 CONST_2 C6 C7 C8 C9 180.000 0.000 0
ML4 CONST_3 C7 C8 C9 C10 0.000 0.000 0
ML4 CONST_4 C8 C9 C10 C13 180.000 0.000 0
ML4 CONST_5 C9 C10 C11 C12 0.000 0.000 0
ML4 CONST_6 C10 C11 C12 C7 0.000 0.000 0
ML4 CONST_7 C9 C10 C13 C14 0.000 0.000 0
ML4 CONST_8 C10 C13 N18 C17 180.000 0.000 0
ML4 CONST_9 C10 C13 C14 N15 180.000 0.000 0
ML4 CONST_10 C13 C14 N15 C16 0.000 0.000 0
ML4 CONST_11 C14 N15 C16 N19 180.000 0.000 0
ML4 CONST_12 N15 C16 C17 N18 0.000 0.000 0
ML4 CONST_13 C16 C17 N18 C13 0.000 0.000 0
ML4 var_5 N15 C16 N19 C20 179.937 20.000 1
ML4 var_6 C16 N19 C20 C21 -179.993 20.000 3
ML4 var_7 N19 C20 C21 C22 -104.756 20.000 2
ML4 CONST_14 C20 C21 C26 C25 180.000 0.000 0
ML4 CONST_15 C20 C21 C22 C23 180.000 0.000 0
ML4 CONST_16 C21 C22 C23 C24 0.000 0.000 0
ML4 CONST_17 C22 C23 C24 C25 0.000 0.000 0
ML4 CONST_18 C23 C24 C25 C26 0.000 0.000 0
ML4 CONST_19 C24 C25 C26 C27 180.000 0.000 0
ML4 CONST_20 C25 C26 C27 C28 180.000 0.000 0
ML4 CONST_21 C26 C27 C32 C31 180.000 0.000 0
ML4 CONST_22 C26 C27 C28 C29 180.000 0.000 0
ML4 var_8 C27 C28 C33 H33 95.373 20.000 1
ML4 CONST_23 C27 C28 C29 C30 0.000 0.000 0
ML4 CONST_24 C28 C29 C30 C31 0.000 0.000 0
ML4 CONST_25 C29 C30 C31 C32 0.000 0.000 0
ML4 CONST_26 C30 C31 C32 C27 0.000 0.000 0
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
ML4 chir_01 C4 C2 N5 C6 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
ML4 plan-1 C2 0.020
ML4 plan-1 O3 0.020
ML4 plan-1 O1 0.020
ML4 plan-1 C4 0.020
ML4 plan-2 N5 0.020
ML4 plan-2 C4 0.020
ML4 plan-2 HN5 0.020
ML4 plan-2 HN5A 0.020
ML4 plan-3 C7 0.020
ML4 plan-3 C6 0.020
ML4 plan-3 C12 0.020
ML4 plan-3 C8 0.020
ML4 plan-3 C11 0.020
ML4 plan-3 C10 0.020
ML4 plan-3 C9 0.020
ML4 plan-3 H12 0.020
ML4 plan-3 H11 0.020
ML4 plan-3 C13 0.020
ML4 plan-3 H9 0.020
ML4 plan-3 H8 0.020
ML4 plan-4 C13 0.020
ML4 plan-4 C10 0.020
ML4 plan-4 N18 0.020
ML4 plan-4 C14 0.020
ML4 plan-4 C17 0.020
ML4 plan-4 C16 0.020
ML4 plan-4 N15 0.020
ML4 plan-4 H17 0.020
ML4 plan-4 N19 0.020
ML4 plan-4 H14 0.020
ML4 plan-4 HN19 0.020
ML4 plan-5 N19 0.020
ML4 plan-5 C16 0.020
ML4 plan-5 C20 0.020
ML4 plan-5 HN19 0.020
ML4 plan-6 C21 0.020
ML4 plan-6 C20 0.020
ML4 plan-6 C26 0.020
ML4 plan-6 C22 0.020
ML4 plan-6 C25 0.020
ML4 plan-6 C24 0.020
ML4 plan-6 C23 0.020
ML4 plan-6 C27 0.020
ML4 plan-6 H25 0.020
ML4 plan-6 H24 0.020
ML4 plan-6 H23 0.020
ML4 plan-6 H22 0.020
ML4 plan-7 C27 0.020
ML4 plan-7 C26 0.020
ML4 plan-7 C32 0.020
ML4 plan-7 C28 0.020
ML4 plan-7 C31 0.020
ML4 plan-7 C30 0.020
ML4 plan-7 C29 0.020
ML4 plan-7 H32 0.020
ML4 plan-7 H31 0.020
ML4 plan-7 H30 0.020
ML4 plan-7 H29 0.020
ML4 plan-7 C33 0.020
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