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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
RMC RMC '(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-I' non-polymer 55 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RMC
#
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
RMC OAP O OH1 0.000 0.000 0.000 0.000
RMC HAP H H 0.000 0.526 -0.797 0.151
RMC CAQ C CH2 0.000 -0.926 0.170 1.077
RMC HAQ1 H H 0.000 -0.377 0.266 2.016
RMC HAQ2 H H 0.000 -1.585 -0.699 1.129
RMC CAR C CH1 0.000 -1.759 1.431 0.838
RMC HAR H H 0.000 -2.408 1.611 1.707
RMC CAK C CH2 0.000 -0.827 2.628 0.641
RMC HAK1 H H 0.000 -0.245 2.489 -0.273
RMC HAK2 H H 0.000 -0.151 2.707 1.494
RMC CAI C CH3 0.000 -1.658 3.908 0.527
RMC HAI3 H H 0.000 -2.317 3.834 -0.301
RMC HAI2 H H 0.000 -2.224 4.046 1.413
RMC HAI1 H H 0.000 -1.016 4.740 0.390
RMC NAS N NH1 0.000 -2.585 1.251 -0.359
RMC HAS H H 0.000 -2.259 1.589 -1.253
RMC CAT C CR6 0.000 -3.813 0.618 -0.264
RMC NAL N NRD6 0.000 -4.220 0.182 0.921
RMC CAM C CR6 0.000 -5.389 -0.431 1.063
RMC CAN C CR56 0.000 -6.195 -0.613 -0.073
RMC NAO N NRD5 0.000 -7.408 -1.176 -0.300
RMC CAX C CR15 0.000 -7.703 -1.077 -1.564
RMC HAX H H 0.000 -8.613 -1.444 -2.021
RMC NAW N NR5 0.000 -6.694 -0.441 -2.228
RMC CAZ C CH1 0.000 -6.655 -0.140 -3.662
RMC HAZ H H 0.000 -5.717 0.378 -3.902
RMC CBA C CH3 0.000 -7.840 0.756 -4.026
RMC HBA3 H H 0.000 -7.814 0.974 -5.063
RMC HBA2 H H 0.000 -8.746 0.258 -3.794
RMC HBA1 H H 0.000 -7.784 1.659 -3.475
RMC CAY C CH3 0.000 -6.737 -1.444 -4.458
RMC HAY3 H H 0.000 -6.709 -1.229 -5.495
RMC HAY2 H H 0.000 -5.917 -2.066 -4.206
RMC HAY1 H H 0.000 -7.642 -1.945 -4.227
RMC CAV C CR56 0.000 -5.724 -0.135 -1.307
RMC NAU N NRD6 0.000 -4.543 0.473 -1.358
RMC NAJ N NT 0.000 -5.805 -0.881 2.303
RMC CBB C CH3 0.000 -5.843 -2.348 2.229
RMC HBB3 H H 0.000 -6.522 -2.646 1.473
RMC HBB2 H H 0.000 -4.877 -2.716 2.001
RMC HBB1 H H 0.000 -6.159 -2.741 3.161
RMC CAD C CH2 0.000 -4.742 -0.536 3.257
RMC HAD1 H H 0.000 -4.474 0.516 3.136
RMC HAD2 H H 0.000 -3.866 -1.158 3.064
RMC CAB C CR6 0.000 -5.230 -0.774 4.662
RMC CAE C CR16 0.000 -5.045 -2.007 5.258
RMC HAE H H 0.000 -4.548 -2.802 4.715
RMC CAC C CR16 0.000 -5.858 0.242 5.358
RMC HAC H H 0.000 -5.997 1.211 4.894
RMC CAF C CR16 0.000 -6.310 0.021 6.646
RMC HAF H H 0.000 -6.809 0.814 7.188
RMC CAH C CR16 0.000 -6.125 -1.213 7.241
RMC HAH H H 0.000 -6.477 -1.385 8.251
RMC CAG C CR16 0.000 -5.492 -2.227 6.547
RMC HAG H H 0.000 -5.346 -3.193 7.014
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
RMC OAP n/a CAQ START
RMC HAP OAP . .
RMC CAQ OAP CAR .
RMC HAQ1 CAQ . .
RMC HAQ2 CAQ . .
RMC CAR CAQ NAS .
RMC HAR CAR . .
RMC CAK CAR CAI .
RMC HAK1 CAK . .
RMC HAK2 CAK . .
RMC CAI CAK HAI1 .
RMC HAI3 CAI . .
RMC HAI2 CAI . .
RMC HAI1 CAI . .
RMC NAS CAR CAT .
RMC HAS NAS . .
RMC CAT NAS NAL .
RMC NAL CAT CAM .
RMC CAM NAL NAJ .
RMC CAN CAM CAV .
RMC NAO CAN CAX .
RMC CAX NAO NAW .
RMC HAX CAX . .
RMC NAW CAX CAZ .
RMC CAZ NAW CAY .
RMC HAZ CAZ . .
RMC CBA CAZ HBA1 .
RMC HBA3 CBA . .
RMC HBA2 CBA . .
RMC HBA1 CBA . .
RMC CAY CAZ HAY1 .
RMC HAY3 CAY . .
RMC HAY2 CAY . .
RMC HAY1 CAY . .
RMC CAV CAN NAU .
RMC NAU CAV . .
RMC NAJ CAM CAD .
RMC CBB NAJ HBB1 .
RMC HBB3 CBB . .
RMC HBB2 CBB . .
RMC HBB1 CBB . .
RMC CAD NAJ CAB .
RMC HAD1 CAD . .
RMC HAD2 CAD . .
RMC CAB CAD CAC .
RMC CAE CAB HAE .
RMC HAE CAE . .
RMC CAC CAB CAF .
RMC HAC CAC . .
RMC CAF CAC CAH .
RMC HAF CAF . .
RMC CAH CAF CAG .
RMC HAH CAH . .
RMC CAG CAH HAG .
RMC HAG CAG . END
RMC CAT NAU . ADD
RMC CAV NAW . ADD
RMC CAE CAG . 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
RMC CAQ OAP single 1.432 0.020
RMC HAP OAP single 0.967 0.020
RMC CAR CAQ single 1.524 0.020
RMC HAQ1 CAQ single 1.092 0.020
RMC HAQ2 CAQ single 1.092 0.020
RMC CAK CAR single 1.524 0.020
RMC NAS CAR single 1.450 0.020
RMC HAR CAR single 1.099 0.020
RMC CAI CAK single 1.513 0.020
RMC HAK1 CAK single 1.092 0.020
RMC HAK2 CAK single 1.092 0.020
RMC HAI1 CAI single 1.059 0.020
RMC HAI2 CAI single 1.059 0.020
RMC HAI3 CAI single 1.059 0.020
RMC CAT NAS single 1.350 0.020
RMC HAS NAS single 1.010 0.020
RMC CAT NAU double 1.350 0.020
RMC NAL CAT single 1.350 0.020
RMC NAU CAV single 1.355 0.020
RMC CAV NAW single 1.337 0.020
RMC CAV CAN double 1.490 0.020
RMC CAZ NAW single 1.485 0.020
RMC NAW CAX single 1.337 0.020
RMC CAY CAZ single 1.524 0.020
RMC CBA CAZ single 1.524 0.020
RMC HAZ CAZ single 1.099 0.020
RMC HAY1 CAY single 1.059 0.020
RMC HAY2 CAY single 1.059 0.020
RMC HAY3 CAY single 1.059 0.020
RMC HBA1 CBA single 1.059 0.020
RMC HBA2 CBA single 1.059 0.020
RMC HBA3 CBA single 1.059 0.020
RMC CAX NAO double 1.350 0.020
RMC HAX CAX single 1.083 0.020
RMC NAO CAN single 1.350 0.020
RMC CAN CAM single 1.490 0.020
RMC CAM NAL double 1.350 0.020
RMC NAJ CAM single 1.405 0.020
RMC CAD NAJ single 1.469 0.020
RMC CBB NAJ single 1.469 0.020
RMC CAB CAD single 1.511 0.020
RMC HAD1 CAD single 1.092 0.020
RMC HAD2 CAD single 1.092 0.020
RMC CAE CAG double 1.390 0.020
RMC CAE CAB single 1.390 0.020
RMC HAE CAE single 1.083 0.020
RMC CAG CAH single 1.390 0.020
RMC HAG CAG single 1.083 0.020
RMC CAH CAF double 1.390 0.020
RMC HAH CAH single 1.083 0.020
RMC CAF CAC single 1.390 0.020
RMC HAF CAF single 1.083 0.020
RMC CAC CAB double 1.390 0.020
RMC HAC CAC single 1.083 0.020
RMC HBB1 CBB single 1.059 0.020
RMC HBB2 CBB single 1.059 0.020
RMC HBB3 CBB 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
RMC HAP OAP CAQ 109.470 3.000
RMC OAP CAQ HAQ1 109.470 3.000
RMC OAP CAQ HAQ2 109.470 3.000
RMC OAP CAQ CAR 109.470 3.000
RMC HAQ1 CAQ HAQ2 107.900 3.000
RMC HAQ1 CAQ CAR 109.470 3.000
RMC HAQ2 CAQ CAR 109.470 3.000
RMC CAQ CAR HAR 108.340 3.000
RMC CAQ CAR CAK 109.470 3.000
RMC CAQ CAR NAS 110.000 3.000
RMC HAR CAR CAK 108.340 3.000
RMC HAR CAR NAS 108.550 3.000
RMC CAK CAR NAS 110.000 3.000
RMC CAR CAK HAK1 109.470 3.000
RMC CAR CAK HAK2 109.470 3.000
RMC CAR CAK CAI 111.000 3.000
RMC HAK1 CAK HAK2 107.900 3.000
RMC HAK1 CAK CAI 109.470 3.000
RMC HAK2 CAK CAI 109.470 3.000
RMC CAK CAI HAI3 109.470 3.000
RMC CAK CAI HAI2 109.470 3.000
RMC CAK CAI HAI1 109.470 3.000
RMC HAI3 CAI HAI2 109.470 3.000
RMC HAI3 CAI HAI1 109.470 3.000
RMC HAI2 CAI HAI1 109.470 3.000
RMC CAR NAS HAS 118.500 3.000
RMC CAR NAS CAT 120.000 3.000
RMC HAS NAS CAT 120.000 3.000
RMC NAS CAT NAL 120.000 3.000
RMC NAS CAT NAU 120.000 3.000
RMC NAL CAT NAU 120.000 3.000
RMC CAT NAL CAM 120.000 3.000
RMC NAL CAM CAN 120.000 3.000
RMC NAL CAM NAJ 120.000 3.000
RMC CAN CAM NAJ 120.000 3.000
RMC CAM CAN NAO 132.000 3.000
RMC CAM CAN CAV 120.000 3.000
RMC NAO CAN CAV 108.000 3.000
RMC CAN NAO CAX 108.000 3.000
RMC NAO CAX HAX 126.000 3.000
RMC NAO CAX NAW 108.000 3.000
RMC HAX CAX NAW 126.000 3.000
RMC CAX NAW CAZ 126.000 3.000
RMC CAX NAW CAV 108.000 3.000
RMC CAZ NAW CAV 126.000 3.000
RMC NAW CAZ HAZ 109.470 3.000
RMC NAW CAZ CBA 109.500 3.000
RMC NAW CAZ CAY 109.500 3.000
RMC HAZ CAZ CBA 108.340 3.000
RMC HAZ CAZ CAY 108.340 3.000
RMC CBA CAZ CAY 111.000 3.000
RMC CAZ CBA HBA3 109.470 3.000
RMC CAZ CBA HBA2 109.470 3.000
RMC CAZ CBA HBA1 109.470 3.000
RMC HBA3 CBA HBA2 109.470 3.000
RMC HBA3 CBA HBA1 109.470 3.000
RMC HBA2 CBA HBA1 109.470 3.000
RMC CAZ CAY HAY3 109.470 3.000
RMC CAZ CAY HAY2 109.470 3.000
RMC CAZ CAY HAY1 109.470 3.000
RMC HAY3 CAY HAY2 109.470 3.000
RMC HAY3 CAY HAY1 109.470 3.000
RMC HAY2 CAY HAY1 109.470 3.000
RMC CAN CAV NAU 120.000 3.000
RMC CAN CAV NAW 108.000 3.000
RMC NAU CAV NAW 132.000 3.000
RMC CAV NAU CAT 120.000 3.000
RMC CAM NAJ CBB 109.500 3.000
RMC CAM NAJ CAD 109.500 3.000
RMC CBB NAJ CAD 109.470 3.000
RMC NAJ CBB HBB3 109.470 3.000
RMC NAJ CBB HBB2 109.470 3.000
RMC NAJ CBB HBB1 109.470 3.000
RMC HBB3 CBB HBB2 109.470 3.000
RMC HBB3 CBB HBB1 109.470 3.000
RMC HBB2 CBB HBB1 109.470 3.000
RMC NAJ CAD HAD1 109.470 3.000
RMC NAJ CAD HAD2 109.470 3.000
RMC NAJ CAD CAB 109.500 3.000
RMC HAD1 CAD HAD2 107.900 3.000
RMC HAD1 CAD CAB 109.470 3.000
RMC HAD2 CAD CAB 109.470 3.000
RMC CAD CAB CAE 120.000 3.000
RMC CAD CAB CAC 120.000 3.000
RMC CAE CAB CAC 120.000 3.000
RMC CAB CAE HAE 120.000 3.000
RMC CAB CAE CAG 120.000 3.000
RMC HAE CAE CAG 120.000 3.000
RMC CAB CAC HAC 120.000 3.000
RMC CAB CAC CAF 120.000 3.000
RMC HAC CAC CAF 120.000 3.000
RMC CAC CAF HAF 120.000 3.000
RMC CAC CAF CAH 120.000 3.000
RMC HAF CAF CAH 120.000 3.000
RMC CAF CAH HAH 120.000 3.000
RMC CAF CAH CAG 120.000 3.000
RMC HAH CAH CAG 120.000 3.000
RMC CAH CAG HAG 120.000 3.000
RMC CAH CAG CAE 120.000 3.000
RMC HAG CAG CAE 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
RMC var_1 HAP OAP CAQ CAR 179.998 20.000 1
RMC var_2 OAP CAQ CAR NAS 65.012 20.000 3
RMC var_3 CAQ CAR CAK CAI -174.974 20.000 3
RMC var_4 CAR CAK CAI HAI1 -179.971 20.000 3
RMC var_5 CAQ CAR NAS CAT 84.991 20.000 3
RMC var_6 CAR NAS CAT NAL -0.024 20.000 1
RMC CONST_1 NAS CAT NAU CAV 180.000 0.000 0
RMC CONST_2 NAS CAT NAL CAM 180.000 0.000 0
RMC CONST_3 CAT NAL CAM NAJ 180.000 0.000 0
RMC CONST_4 NAL CAM CAN CAV 0.000 0.000 0
RMC CONST_5 CAM CAN NAO CAX 180.000 0.000 0
RMC CONST_6 CAN NAO CAX NAW 0.000 0.000 0
RMC CONST_7 NAO CAX NAW CAZ 180.000 0.000 0
RMC var_7 CAX NAW CAZ CAY -60.012 20.000 1
RMC var_8 NAW CAZ CBA HBA1 60.017 20.000 3
RMC var_9 NAW CAZ CAY HAY1 60.007 20.000 3
RMC CONST_8 CAM CAN CAV NAU 0.000 0.000 0
RMC CONST_9 CAN CAV NAW CAX 0.000 0.000 0
RMC CONST_10 CAN CAV NAU CAT 0.000 0.000 0
RMC var_10 NAL CAM NAJ CAD -0.018 20.000 1
RMC var_11 CAM NAJ CBB HBB1 -179.942 20.000 1
RMC var_12 CAM NAJ CAD CAB 169.962 20.000 1
RMC var_13 NAJ CAD CAB CAC -90.245 20.000 2
RMC CONST_11 CAD CAB CAE CAG 180.000 0.000 0
RMC CONST_12 CAB CAE CAG CAH 0.000 0.000 0
RMC CONST_13 CAD CAB CAC CAF 180.000 0.000 0
RMC CONST_14 CAB CAC CAF CAH 0.000 0.000 0
RMC CONST_15 CAC CAF CAH CAG 0.000 0.000 0
RMC CONST_16 CAF CAH CAG CAE 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
RMC chir_01 CAR CAQ CAK NAS negativ
RMC chir_02 CAZ NAW CAY CBA negativ
RMC chir_03 NAJ CAM CAD CBB 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
RMC plan-1 NAS 0.020
RMC plan-1 CAR 0.020
RMC plan-1 CAT 0.020
RMC plan-1 HAS 0.020
RMC plan-2 CAT 0.020
RMC plan-2 NAS 0.020
RMC plan-2 NAU 0.020
RMC plan-2 NAL 0.020
RMC plan-2 CAM 0.020
RMC plan-2 CAV 0.020
RMC plan-2 NAW 0.020
RMC plan-2 CAN 0.020
RMC plan-2 CAX 0.020
RMC plan-2 NAO 0.020
RMC plan-2 CAZ 0.020
RMC plan-2 HAX 0.020
RMC plan-2 NAJ 0.020
RMC plan-2 HAS 0.020
RMC plan-3 CAE 0.020
RMC plan-3 CAG 0.020
RMC plan-3 CAB 0.020
RMC plan-3 HAE 0.020
RMC plan-3 CAH 0.020
RMC plan-3 CAF 0.020
RMC plan-3 CAC 0.020
RMC plan-3 HAG 0.020
RMC plan-3 HAH 0.020
RMC plan-3 HAF 0.020
RMC plan-3 HAC 0.020
RMC plan-3 CAD 0.020
# ------------------------------------------------------
|
