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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
AXL AXL '"2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-' non-polymer 45 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXL
#
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
AXL O91 O O 0.000 0.000 0.000 0.000
AXL C9 C C 0.000 -1.014 -0.410 -0.525
AXL C10 C CH1 0.000 -1.163 -0.353 -2.024
AXL H10 H H 0.000 -1.649 -1.272 -2.379
AXL C12 C CR6 0.000 -2.005 0.839 -2.400
AXL C17 C CR16 0.000 -1.439 2.100 -2.437
AXL H17 H H 0.000 -0.393 2.231 -2.191
AXL C16 C CR16 0.000 -2.208 3.192 -2.787
AXL H16 H H 0.000 -1.763 4.179 -2.824
AXL C15 C CR6 0.000 -3.552 3.025 -3.091
AXL O18 O OH1 0.000 -4.311 4.100 -3.430
AXL H18O H H 0.000 -4.705 4.480 -2.633
AXL C14 C CR16 0.000 -4.118 1.760 -3.049
AXL H14 H H 0.000 -5.166 1.627 -3.286
AXL C13 C CR16 0.000 -3.344 0.669 -2.702
AXL H13 H H 0.000 -3.786 -0.319 -2.668
AXL N11 N NH2 0.000 0.164 -0.230 -2.642
AXL H112 H H 0.000 1.001 -0.291 -2.075
AXL H111 H H 0.000 0.252 -0.084 -3.641
AXL N8 N NH1 0.000 -2.008 -0.916 0.232
AXL HN8 H H 0.000 -2.853 -1.256 -0.206
AXL C2 C CH1 0.000 -1.863 -0.971 1.689
AXL HC2 H H 0.000 -1.298 -0.094 2.035
AXL C1 C C1 0.000 -1.126 -2.228 2.073
AXL HC1 H H 0.000 -0.927 -2.439 3.110
AXL O1 O O 0.000 -0.759 -2.998 1.219
AXL C3 C CH1 0.000 -3.249 -0.974 2.339
AXL HC3 H H 0.000 -3.791 -0.041 2.128
AXL N7 N NH1 0.000 -3.162 -1.231 3.806
AXL HN7 H H 0.000 -2.331 -1.071 4.357
AXL C6 C CH1 0.000 -4.420 -1.744 4.359
AXL HC6 H H 0.000 -4.193 -2.341 5.253
AXL C61 C C 0.000 -5.277 -0.573 4.767
AXL O63 O OC -0.500 -5.040 0.566 4.308
AXL O62 O OC -0.500 -6.225 -0.741 5.566
AXL C5 C CT 0.000 -5.225 -2.618 3.372
AXL S4 S S2 0.000 -4.232 -2.452 1.827
AXL C52 C CH3 0.000 -5.268 -4.074 3.840
AXL H523 H H 0.000 -4.281 -4.438 3.957
AXL H522 H H 0.000 -5.777 -4.132 4.768
AXL H521 H H 0.000 -5.778 -4.662 3.121
AXL C51 C CH3 0.000 -6.638 -2.066 3.177
AXL H513 H H 0.000 -6.583 -1.062 2.842
AXL H512 H H 0.000 -7.151 -2.649 2.457
AXL H511 H H 0.000 -7.162 -2.101 4.097
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
AXL O91 n/a C9 START
AXL C9 O91 N8 .
AXL C10 C9 N11 .
AXL H10 C10 . .
AXL C12 C10 C17 .
AXL C17 C12 C16 .
AXL H17 C17 . .
AXL C16 C17 C15 .
AXL H16 C16 . .
AXL C15 C16 C14 .
AXL O18 C15 H18O .
AXL H18O O18 . .
AXL C14 C15 C13 .
AXL H14 C14 . .
AXL C13 C14 H13 .
AXL H13 C13 . .
AXL N11 C10 H111 .
AXL H112 N11 . .
AXL H111 N11 . .
AXL N8 C9 C2 .
AXL HN8 N8 . .
AXL C2 N8 C3 .
AXL HC2 C2 . .
AXL C1 C2 O1 .
AXL HC1 C1 . .
AXL O1 C1 . .
AXL C3 C2 N7 .
AXL HC3 C3 . .
AXL N7 C3 C6 .
AXL HN7 N7 . .
AXL C6 N7 C5 .
AXL HC6 C6 . .
AXL C61 C6 O62 .
AXL O63 C61 . .
AXL O62 C61 . .
AXL C5 C6 C51 .
AXL S4 C5 . .
AXL C52 C5 H521 .
AXL H523 C52 . .
AXL H522 C52 . .
AXL H521 C52 . .
AXL C51 C5 H511 .
AXL H513 C51 . .
AXL H512 C51 . .
AXL H511 C51 . END
AXL C3 S4 . ADD
AXL C12 C13 . 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
AXL O1 C1 double 1.220 0.020
AXL C1 C2 single 1.510 0.020
AXL HC1 C1 single 1.077 0.020
AXL C3 C2 single 1.524 0.020
AXL C2 N8 single 1.450 0.020
AXL HC2 C2 single 1.099 0.020
AXL C3 S4 single 1.765 0.020
AXL N7 C3 single 1.450 0.020
AXL HC3 C3 single 1.099 0.020
AXL S4 C5 single 1.762 0.020
AXL C51 C5 single 1.524 0.020
AXL C52 C5 single 1.524 0.020
AXL C5 C6 single 1.524 0.020
AXL H511 C51 single 1.059 0.020
AXL H512 C51 single 1.059 0.020
AXL H513 C51 single 1.059 0.020
AXL H521 C52 single 1.059 0.020
AXL H522 C52 single 1.059 0.020
AXL H523 C52 single 1.059 0.020
AXL C61 C6 single 1.500 0.020
AXL C6 N7 single 1.450 0.020
AXL HC6 C6 single 1.099 0.020
AXL O62 C61 deloc 1.250 0.020
AXL O63 C61 deloc 1.250 0.020
AXL HN7 N7 single 1.010 0.020
AXL N8 C9 single 1.330 0.020
AXL HN8 N8 single 1.010 0.020
AXL C9 O91 double 1.220 0.020
AXL C10 C9 single 1.500 0.020
AXL N11 C10 single 1.450 0.020
AXL C12 C10 single 1.480 0.020
AXL H10 C10 single 1.099 0.020
AXL H111 N11 single 1.010 0.020
AXL H112 N11 single 1.010 0.020
AXL C12 C13 double 1.390 0.020
AXL C17 C12 single 1.390 0.020
AXL C13 C14 single 1.390 0.020
AXL H13 C13 single 1.083 0.020
AXL C14 C15 double 1.390 0.020
AXL H14 C14 single 1.083 0.020
AXL C15 C16 single 1.390 0.020
AXL O18 C15 single 1.362 0.020
AXL C16 C17 double 1.390 0.020
AXL H16 C16 single 1.083 0.020
AXL H17 C17 single 1.083 0.020
AXL H18O O18 single 0.967 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
AXL O91 C9 C10 120.500 3.000
AXL O91 C9 N8 123.000 3.000
AXL C10 C9 N8 116.500 3.000
AXL C9 C10 H10 108.810 3.000
AXL C9 C10 C12 109.500 3.000
AXL C9 C10 N11 109.470 3.000
AXL H10 C10 C12 109.470 3.000
AXL H10 C10 N11 109.470 3.000
AXL C12 C10 N11 109.470 3.000
AXL C10 C12 C17 120.000 3.000
AXL C10 C12 C13 120.000 3.000
AXL C17 C12 C13 120.000 3.000
AXL C12 C17 H17 120.000 3.000
AXL C12 C17 C16 120.000 3.000
AXL H17 C17 C16 120.000 3.000
AXL C17 C16 H16 120.000 3.000
AXL C17 C16 C15 120.000 3.000
AXL H16 C16 C15 120.000 3.000
AXL C16 C15 O18 120.000 3.000
AXL C16 C15 C14 120.000 3.000
AXL O18 C15 C14 120.000 3.000
AXL C15 O18 H18O 109.470 3.000
AXL C15 C14 H14 120.000 3.000
AXL C15 C14 C13 120.000 3.000
AXL H14 C14 C13 120.000 3.000
AXL C14 C13 H13 120.000 3.000
AXL C14 C13 C12 120.000 3.000
AXL H13 C13 C12 120.000 3.000
AXL C10 N11 H112 120.000 3.000
AXL C10 N11 H111 120.000 3.000
AXL H112 N11 H111 120.000 3.000
AXL C9 N8 HN8 120.000 3.000
AXL C9 N8 C2 121.500 3.000
AXL HN8 N8 C2 118.500 3.000
AXL N8 C2 HC2 108.550 3.000
AXL N8 C2 C1 111.600 3.000
AXL N8 C2 C3 110.000 3.000
AXL HC2 C2 C1 108.810 3.000
AXL HC2 C2 C3 108.340 3.000
AXL C1 C2 C3 109.470 3.000
AXL C2 C1 HC1 120.000 3.000
AXL C2 C1 O1 120.500 3.000
AXL HC1 C1 O1 123.000 3.000
AXL C2 C3 HC3 108.340 3.000
AXL C2 C3 N7 110.000 3.000
AXL C2 C3 S4 109.500 3.000
AXL HC3 C3 N7 108.550 3.000
AXL HC3 C3 S4 109.500 3.000
AXL N7 C3 S4 109.500 3.000
AXL C3 N7 HN7 118.500 3.000
AXL C3 N7 C6 120.000 3.000
AXL HN7 N7 C6 118.500 3.000
AXL N7 C6 HC6 108.550 3.000
AXL N7 C6 C61 111.600 3.000
AXL N7 C6 C5 110.000 3.000
AXL HC6 C6 C61 108.810 3.000
AXL HC6 C6 C5 108.340 3.000
AXL C61 C6 C5 109.470 3.000
AXL C6 C61 O63 118.500 3.000
AXL C6 C61 O62 118.500 3.000
AXL O63 C61 O62 123.000 3.000
AXL C6 C5 S4 109.500 3.000
AXL C6 C5 C52 111.000 3.000
AXL C6 C5 C51 111.000 3.000
AXL S4 C5 C52 109.500 3.000
AXL S4 C5 C51 109.500 3.000
AXL C52 C5 C51 111.000 3.000
AXL C5 S4 C3 97.258 3.000
AXL C5 C52 H523 109.470 3.000
AXL C5 C52 H522 109.470 3.000
AXL C5 C52 H521 109.470 3.000
AXL H523 C52 H522 109.470 3.000
AXL H523 C52 H521 109.470 3.000
AXL H522 C52 H521 109.470 3.000
AXL C5 C51 H513 109.470 3.000
AXL C5 C51 H512 109.470 3.000
AXL C5 C51 H511 109.470 3.000
AXL H513 C51 H512 109.470 3.000
AXL H513 C51 H511 109.470 3.000
AXL H512 C51 H511 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
AXL var_1 O91 C9 C10 N11 20.055 20.000 3
AXL var_2 C9 C10 C12 C17 79.740 20.000 1
AXL CONST_1 C10 C12 C13 C14 180.000 0.000 0
AXL CONST_2 C10 C12 C17 C16 180.000 0.000 0
AXL CONST_3 C12 C17 C16 C15 0.000 0.000 0
AXL CONST_4 C17 C16 C15 C14 0.000 0.000 0
AXL var_3 C16 C15 O18 H18O -89.994 20.000 1
AXL CONST_5 C16 C15 C14 C13 0.000 0.000 0
AXL CONST_6 C15 C14 C13 C12 0.000 0.000 0
AXL var_4 C9 C10 N11 H111 -173.790 20.000 1
AXL CONST_7 O91 C9 N8 C2 0.000 0.000 0
AXL var_5 C9 N8 C2 C3 155.044 20.000 3
AXL var_6 N8 C2 C1 O1 0.008 20.000 1
AXL var_7 N8 C2 C3 N7 171.624 20.000 3
AXL var_8 C2 C3 S4 C5 150.000 20.000 1
AXL var_9 C2 C3 N7 C6 -150.000 20.000 3
AXL var_10 C3 N7 C6 C5 30.000 20.000 3
AXL var_11 N7 C6 C61 O62 -161.450 20.000 3
AXL var_12 N7 C6 C5 C51 -120.000 20.000 1
AXL var_13 C6 C5 S4 C3 -30.000 20.000 1
AXL var_14 C6 C5 C52 H521 -176.872 20.000 1
AXL var_15 C6 C5 C51 H511 -63.144 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
AXL chir_01 C2 C1 C3 N8 positiv
AXL chir_02 C3 C2 S4 N7 negativ
AXL chir_03 C5 S4 C51 C52 negativ
AXL chir_04 C6 C5 C61 N7 positiv
AXL chir_05 C10 C9 N11 C12 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
AXL plan-1 C1 0.020
AXL plan-1 O1 0.020
AXL plan-1 C2 0.020
AXL plan-1 HC1 0.020
AXL plan-2 C61 0.020
AXL plan-2 C6 0.020
AXL plan-2 O62 0.020
AXL plan-2 O63 0.020
AXL plan-3 N7 0.020
AXL plan-3 C3 0.020
AXL plan-3 C6 0.020
AXL plan-3 HN7 0.020
AXL plan-4 N8 0.020
AXL plan-4 C2 0.020
AXL plan-4 C9 0.020
AXL plan-4 HN8 0.020
AXL plan-5 C9 0.020
AXL plan-5 N8 0.020
AXL plan-5 O91 0.020
AXL plan-5 C10 0.020
AXL plan-5 HN8 0.020
AXL plan-6 N11 0.020
AXL plan-6 C10 0.020
AXL plan-6 H111 0.020
AXL plan-6 H112 0.020
AXL plan-7 C12 0.020
AXL plan-7 C10 0.020
AXL plan-7 C13 0.020
AXL plan-7 C17 0.020
AXL plan-7 C14 0.020
AXL plan-7 C15 0.020
AXL plan-7 C16 0.020
AXL plan-7 H13 0.020
AXL plan-7 H14 0.020
AXL plan-7 O18 0.020
AXL plan-7 H16 0.020
AXL plan-7 H17 0.020
# ------------------------------------------------------
|
