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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
GBN GBN '[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC AC' non-polymer 28 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GBN
#
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
GBN OB O OC -0.500 0.000 0.000 0.000
GBN C C C 0.000 -0.826 0.831 0.438
GBN OA O OC -0.500 -0.434 1.944 0.854
GBN C3 C CH2 0.000 -2.295 0.492 0.462
GBN H31 H H 0.000 -2.855 1.268 -0.065
GBN H32 H H 0.000 -2.638 0.437 1.497
GBN C1R C CT 0.000 -2.519 -0.856 -0.225
GBN C2 C CH2 0.000 -4.015 -1.173 -0.250
GBN H21 H H 0.000 -4.410 -1.143 0.767
GBN H22 H H 0.000 -4.168 -2.170 -0.669
GBN N1 N NH2 0.000 -4.712 -0.180 -1.079
GBN HN12 H H 0.000 -4.210 0.616 -1.455
GBN HN11 H H 0.000 -5.700 -0.284 -1.279
GBN C6R C CH2 0.000 -1.985 -0.794 -1.658
GBN H6R1 H H 0.000 -0.918 -0.567 -1.639
GBN H6R2 H H 0.000 -2.513 -0.012 -2.208
GBN C5R C CH2 0.000 -2.210 -2.143 -2.344
GBN H5R1 H H 0.000 -1.831 -2.097 -3.367
GBN H5R2 H H 0.000 -3.278 -2.368 -2.362
GBN C4R C CH2 0.000 -1.469 -3.237 -1.572
GBN H4R1 H H 0.000 -0.401 -3.010 -1.555
GBN H4R2 H H 0.000 -1.628 -4.199 -2.064
GBN C3R C CH2 0.000 -2.002 -3.299 -0.140
GBN H3R1 H H 0.000 -1.475 -4.081 0.411
GBN H3R2 H H 0.000 -3.070 -3.526 -0.159
GBN C2R C CH2 0.000 -1.778 -1.950 0.547
GBN H2R2 H H 0.000 -0.710 -1.725 0.565
GBN H2R1 H H 0.000 -2.157 -1.996 1.570
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
GBN OB n/a C START
GBN C OB C3 .
GBN OA C . .
GBN C3 C C1R .
GBN H31 C3 . .
GBN H32 C3 . .
GBN C1R C3 C6R .
GBN C2 C1R N1 .
GBN H21 C2 . .
GBN H22 C2 . .
GBN N1 C2 HN11 .
GBN HN12 N1 . .
GBN HN11 N1 . .
GBN C6R C1R C5R .
GBN H6R1 C6R . .
GBN H6R2 C6R . .
GBN C5R C6R C4R .
GBN H5R1 C5R . .
GBN H5R2 C5R . .
GBN C4R C5R C3R .
GBN H4R1 C4R . .
GBN H4R2 C4R . .
GBN C3R C4R C2R .
GBN H3R1 C3R . .
GBN H3R2 C3R . .
GBN C2R C3R H2R1 .
GBN H2R2 C2R . .
GBN H2R1 C2R . END
GBN C1R C2R . 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
GBN N1 C2 single 1.450 0.020
GBN HN11 N1 single 1.010 0.020
GBN HN12 N1 single 1.010 0.020
GBN C2 C1R single 1.524 0.020
GBN H21 C2 single 1.092 0.020
GBN H22 C2 single 1.092 0.020
GBN C1R C3 single 1.524 0.020
GBN C3 C single 1.510 0.020
GBN H31 C3 single 1.092 0.020
GBN H32 C3 single 1.092 0.020
GBN C1R C2R single 1.524 0.020
GBN C6R C1R single 1.524 0.020
GBN C2R C3R single 1.524 0.020
GBN H2R1 C2R single 1.092 0.020
GBN H2R2 C2R single 1.092 0.020
GBN C3R C4R single 1.524 0.020
GBN H3R1 C3R single 1.092 0.020
GBN H3R2 C3R single 1.092 0.020
GBN C4R C5R single 1.524 0.020
GBN H4R1 C4R single 1.092 0.020
GBN H4R2 C4R single 1.092 0.020
GBN C5R C6R single 1.524 0.020
GBN H5R1 C5R single 1.092 0.020
GBN H5R2 C5R single 1.092 0.020
GBN H6R1 C6R single 1.092 0.020
GBN H6R2 C6R single 1.092 0.020
GBN OA C deloc 1.250 0.020
GBN C OB deloc 1.250 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
GBN OB C OA 123.000 3.000
GBN OB C C3 118.500 3.000
GBN OA C C3 118.500 3.000
GBN C C3 H31 109.470 3.000
GBN C C3 H32 109.470 3.000
GBN C C3 C1R 109.470 3.000
GBN H31 C3 H32 107.900 3.000
GBN H31 C3 C1R 109.470 3.000
GBN H32 C3 C1R 109.470 3.000
GBN C3 C1R C2 111.000 3.000
GBN C3 C1R C6R 111.000 3.000
GBN C3 C1R C2R 111.000 3.000
GBN C2 C1R C6R 111.000 3.000
GBN C2 C1R C2R 111.000 3.000
GBN C6R C1R C2R 111.000 3.000
GBN C1R C2 H21 109.470 3.000
GBN C1R C2 H22 109.470 3.000
GBN C1R C2 N1 109.500 3.000
GBN H21 C2 H22 107.900 3.000
GBN H21 C2 N1 109.470 3.000
GBN H22 C2 N1 109.470 3.000
GBN C2 N1 HN12 120.000 3.000
GBN C2 N1 HN11 120.000 3.000
GBN HN12 N1 HN11 120.000 3.000
GBN C1R C6R H6R1 109.470 3.000
GBN C1R C6R H6R2 109.470 3.000
GBN C1R C6R C5R 111.000 3.000
GBN H6R1 C6R H6R2 107.900 3.000
GBN H6R1 C6R C5R 109.470 3.000
GBN H6R2 C6R C5R 109.470 3.000
GBN C6R C5R H5R1 109.470 3.000
GBN C6R C5R H5R2 109.470 3.000
GBN C6R C5R C4R 111.000 3.000
GBN H5R1 C5R H5R2 107.900 3.000
GBN H5R1 C5R C4R 109.470 3.000
GBN H5R2 C5R C4R 109.470 3.000
GBN C5R C4R H4R1 109.470 3.000
GBN C5R C4R H4R2 109.470 3.000
GBN C5R C4R C3R 111.000 3.000
GBN H4R1 C4R H4R2 107.900 3.000
GBN H4R1 C4R C3R 109.470 3.000
GBN H4R2 C4R C3R 109.470 3.000
GBN C4R C3R H3R1 109.470 3.000
GBN C4R C3R H3R2 109.470 3.000
GBN C4R C3R C2R 111.000 3.000
GBN H3R1 C3R H3R2 107.900 3.000
GBN H3R1 C3R C2R 109.470 3.000
GBN H3R2 C3R C2R 109.470 3.000
GBN C3R C2R H2R2 109.470 3.000
GBN C3R C2R H2R1 109.470 3.000
GBN C3R C2R C1R 111.000 3.000
GBN H2R2 C2R H2R1 107.900 3.000
GBN H2R2 C2R C1R 109.470 3.000
GBN H2R1 C2R C1R 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
GBN var_1 OB C C3 C1R -5.539 20.000 3
GBN var_2 C C3 C1R C6R -57.719 20.000 1
GBN var_3 C3 C1R C2R C3R 180.000 20.000 1
GBN var_4 C3 C1R C2 N1 64.345 20.000 1
GBN var_5 C1R C2 N1 HN11 174.263 20.000 1
GBN var_6 C3 C1R C6R C5R 180.000 20.000 1
GBN var_7 C1R C6R C5R C4R -60.000 20.000 3
GBN var_8 C6R C5R C4R C3R 60.000 20.000 3
GBN var_9 C5R C4R C3R C2R -60.000 20.000 3
GBN var_10 C4R C3R C2R C1R 60.000 20.000 3
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
GBN chir_01 C1R C2 C3 C2R 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
GBN plan-1 N1 0.020
GBN plan-1 C2 0.020
GBN plan-1 HN11 0.020
GBN plan-1 HN12 0.020
GBN plan-2 C 0.020
GBN plan-2 C3 0.020
GBN plan-2 OA 0.020
GBN plan-2 OB 0.020
# ------------------------------------------------------
|
