# Produced by Grade Web Server http://grade.globalphasing.org
# --------- service provided by Global Phasing Ltd. ---------
#  
# GEN: Generated by GRADE_PDB_LIGAND 1.2.20 (Dec 01 2020)
# GEN: using GRADE 1.2.20 (Dec 01 2020)
# GEN: using MOGUL 2020.3.0(298154), CSD as542be, with quantum mechanics RM1
# GEN: ((DatabaseID PDB-ECW))
# Compound InChI ZLXQPKWHPMMLFG-UHFFFAOYSA-N
# Compound full name _2-_tert-butyl-_phenylmethyl_amino_-2-oxidanylidene-ethyl_ 4-bromanyl-5-nitro-furan-2-carboxylate
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                27
#     bonds to hydrogen set to neutron values    19
#     bonds lengths set by partial QM             1
# Bond Angles
#     angles/sigmas set by mogul                 31
#     non-H angles set by partial QM              9
#     H bond angles set by partial QM            40
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     4
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM             10
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          1
#     bonds mogul indicates flat                  1
#     bonds mogul indicates 3-fold staggered      0
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM       11
#     other flat bonds after partial QM           0
#     sp3-sp3 set 3-fold staggered by QM          2
#     All other torsions (unrestrained)           9
# Total charge set to 0
# Bonds defined by QM have a sigma set to 0.030 Angs
# Angles defined by QM have a sigma set to 3.0 degrees
# Coordinates are "ideal" after geometry minimization with restraints
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
data_comp_list
# 
# 
# 
# 
# 
loop_
_chem_comp.id 
_chem_comp.three_letter_code 
_chem_comp.name 
_chem_comp.type 
_chem_comp.number_atoms_all 
_chem_comp.number_atoms_nh 
ECW ECW 
;_2-_tert-butyl-_phenylmethyl_amino_-2-oxidanylidene-ethyl_ 4-bromanyl-5-nitro-furan-2-carboxylate
;
non-polymer 46 27 
data_comp_ECW
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 
ECW CAB C  CR6  0.452  2.958  1.173  -0.434 
ECW CAC C  CR6  0.139  3.779  0.190  0.058  
ECW CAD C  CR16 0.012  2.920  -0.739 0.663  
ECW CAE C  CR6  0.220  1.655  -0.280 0.510  
ECW CAJ C  C    0.376  0.348  -0.837 0.932  
ECW CAM C  CH2  0.169  -1.804 -1.471 0.202  
ECW CAN C  C    0.254  -2.654 -1.493 -1.056 
ECW CAQ C  CH2  0.040  -4.430 0.021  -1.362 
ECW CAR C  CR6  -0.030 -4.781 0.994  -0.261 
ECW CAS C  CR16 -0.057 -3.786 1.594  0.499  
ECW CAT C  CR16 -0.062 -4.108 2.507  1.491  
ECW CAU C  CR16 -0.062 -5.425 2.830  1.737  
ECW CAV C  CR16 -0.062 -6.422 2.239  0.992  
ECW CAW C  CR16 -0.057 -6.105 1.326  -0.001 
ECW CAX C  CT   0.029  -4.931 -2.298 -0.298 
ECW CAY C  CH3  -0.044 -4.377 -3.707 -0.498 
ECW CAZ C  CH3  -0.044 -6.299 -2.200 -0.970 
ECW CBA C  CH3  -0.044 -5.079 -2.026 1.196  
ECW NAF N  N    0.120  3.223  2.375  -1.152 
ECW NAP N  N    -0.289 -3.988 -1.297 -0.899 
ECW OAA O  O    -0.393 1.656  0.918  -0.174 
ECW OAG O  O    0.045  4.144  3.085  -0.758 
ECW OAH O  OC   -0.573 2.516  2.629  -2.122 
ECW OAK O  O    -0.242 0.089  -1.173 2.062  
ECW OAL O  O2   -0.450 -0.504 -0.921 -0.094 
ECW OAO O  O    -0.272 -2.135 -1.694 -2.143 
ECW BR  BR BR   -0.040 5.651  0.023  -0.008 
ECW H1  H  HCR  0.067  3.226  -1.658 1.161  
ECW H2  H  HCH2 0.080  -2.270 -0.851 0.967  
ECW H3  H  HCH2 0.080  -1.671 -2.478 0.593  
ECW H4  H  HCH2 0.051  -5.239 -0.036 -2.088 
ECW H5  H  HCH2 0.051  -3.659 0.485  -1.976 
ECW H6  H  HCR  0.062  -2.737 1.358  0.327  
ECW H7  H  HCR  0.062  -3.314 2.968  2.076  
ECW H8  H  HCR  0.062  -5.676 3.548  2.516  
ECW H9  H  HCR  0.062  -7.465 2.490  1.181  
ECW H10 H  HCR  0.062  -6.909 0.872  -0.577 
ECW H11 H  HCH3 0.025  -3.510 -3.960 0.110  
ECW H12 H  HCH3 0.025  -5.117 -4.459 -0.226 
ECW H13 H  HCH3 0.025  -4.115 -3.913 -1.535 
ECW H14 H  HCH3 0.025  -6.249 -2.271 -2.056 
ECW H15 H  HCH3 0.025  -6.949 -3.012 -0.649 
ECW H16 H  HCH3 0.025  -6.843 -1.292 -0.714 
ECW H17 H  HCH3 0.025  -5.754 -2.731 1.679  
ECW H18 H  HCH3 0.025  -4.122 -2.119 1.706  
ECW H19 H  HCH3 0.025  -5.440 -1.030 1.450  
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 
ECW CAB CAC aromatic 1.374 0.030 
ECW CAB NAF single   1.425 0.027 
ECW CAB OAA aromatic 1.352 0.009 
ECW CAC CAD aromatic 1.403 0.028 
ECW CAC BR  single   1.881 0.017 
ECW CAD CAE aromatic 1.354 0.014 
ECW CAD H1  single   1.089 0.020 
ECW CAE CAJ single   1.482 0.019 
ECW CAE OAA aromatic 1.380 0.013 
ECW CAJ OAK double   1.206 0.012 
ECW CAJ OAL single   1.335 0.014 
ECW CAM CAN single   1.518 0.015 
ECW CAM OAL single   1.441 0.015 
ECW CAM H2  single   1.089 0.020 
ECW CAM H3  single   1.089 0.020 
ECW CAN NAP single   1.356 0.010 
ECW CAN OAO double   1.221 0.013 
ECW CAQ CAR single   1.510 0.009 
ECW CAQ NAP single   1.463 0.009 
ECW CAQ H4  single   1.089 0.020 
ECW CAQ H5  single   1.089 0.020 
ECW CAR CAS aromatic 1.387 0.011 
ECW CAR CAW aromatic 1.387 0.011 
ECW CAS CAT aromatic 1.385 0.009 
ECW CAS H6  single   1.089 0.020 
ECW CAT CAU aromatic 1.381 0.014 
ECW CAT H7  single   1.089 0.020 
ECW CAU CAV aromatic 1.381 0.014 
ECW CAU H8  single   1.089 0.020 
ECW CAV CAW aromatic 1.385 0.009 
ECW CAV H9  single   1.089 0.020 
ECW CAW H10 single   1.089 0.020 
ECW CAX CAY single   1.526 0.014 
ECW CAX CAZ single   1.526 0.014 
ECW CAX CBA single   1.526 0.014 
ECW CAX NAP single   1.497 0.012 
ECW CAY H11 single   1.089 0.020 
ECW CAY H12 single   1.089 0.020 
ECW CAY H13 single   1.089 0.020 
ECW CAZ H14 single   1.089 0.020 
ECW CAZ H15 single   1.089 0.020 
ECW CAZ H16 single   1.089 0.020 
ECW CBA H17 single   1.089 0.020 
ECW CBA H18 single   1.089 0.020 
ECW CBA H19 single   1.089 0.020 
ECW NAF OAG double   1.227 0.015 
ECW NAF OAH single   1.227 0.015 
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 
ECW CAC CAB NAF 132.3 3.0 
ECW CAC CAB OAA 111.9 3.0 
ECW NAF CAB OAA 115.8 1.0 
ECW CAB CAC CAD 105.3 3.0 
ECW CAB CAC BR  130.2 3.0 
ECW CAD CAC BR  124.4 3.0 
ECW CAC CAD CAE 107.1 3.0 
ECW CAC CAD H1  125.9 3.0 
ECW CAE CAD H1  127.0 3.0 
ECW CAD CAE CAJ 131.4 3.0 
ECW CAD CAE OAA 110.2 1.6 
ECW CAJ CAE OAA 117.9 1.9 
ECW CAE CAJ OAK 123.7 1.5 
ECW CAE CAJ OAL 111.4 1.1 
ECW OAK CAJ OAL 123.6 1.5 
ECW CAN CAM OAL 110.0 1.2 
ECW CAN CAM H2  111.1 3.0 
ECW OAL CAM H2  107.8 3.0 
ECW CAN CAM H3  111.1 3.0 
ECW OAL CAM H3  108.1 3.0 
ECW H2  CAM H3  108.9 3.0 
ECW CAM CAN NAP 117.3 1.6 
ECW CAM CAN OAO 120.7 2.0 
ECW NAP CAN OAO 123.2 1.3 
ECW CAR CAQ NAP 114.5 1.2 
ECW CAR CAQ H4  110.1 3.0 
ECW NAP CAQ H4  111.5 3.0 
ECW CAR CAQ H5  108.7 3.0 
ECW NAP CAQ H5  110.2 3.0 
ECW H4  CAQ H5  101.0 3.0 
ECW CAQ CAR CAS 120.7 1.3 
ECW CAQ CAR CAW 120.7 1.3 
ECW CAS CAR CAW 118.3 0.8 
ECW CAR CAS CAT 120.6 0.6 
ECW CAR CAS H6  120.7 3.0 
ECW CAT CAS H6  118.7 3.0 
ECW CAS CAT CAU 120.4 0.7 
ECW CAS CAT H7  119.7 3.0 
ECW CAU CAT H7  120.1 3.0 
ECW CAT CAU CAV 119.8 0.7 
ECW CAT CAU H8  120.2 3.0 
ECW CAV CAU H8  120.2 3.0 
ECW CAU CAV CAW 120.4 0.7 
ECW CAU CAV H9  120.0 3.0 
ECW CAW CAV H9  119.8 3.0 
ECW CAR CAW CAV 120.6 0.6 
ECW CAR CAW H10 120.3 3.0 
ECW CAV CAW H10 119.0 3.0 
ECW CAY CAX CAZ 109.6 1.5 
ECW CAY CAX CBA 109.6 1.5 
ECW CAZ CAX CBA 109.6 1.5 
ECW CAY CAX NAP 109.6 1.4 
ECW CAZ CAX NAP 109.6 1.4 
ECW CBA CAX NAP 109.6 1.4 
ECW CAX CAY H11 115.1 3.0 
ECW CAX CAY H12 111.2 3.0 
ECW H11 CAY H12 104.4 3.0 
ECW CAX CAY H13 112.4 3.0 
ECW H11 CAY H13 107.0 3.0 
ECW H12 CAY H13 106.1 3.0 
ECW CAX CAZ H14 113.2 3.0 
ECW CAX CAZ H15 111.0 3.0 
ECW H14 CAZ H15 106.0 3.0 
ECW CAX CAZ H16 113.1 3.0 
ECW H14 CAZ H16 107.9 3.0 
ECW H15 CAZ H16 105.0 3.0 
ECW CAX CBA H17 112.3 3.0 
ECW CAX CBA H18 111.0 3.0 
ECW H17 CBA H18 106.3 3.0 
ECW CAX CBA H19 115.0 3.0 
ECW H17 CBA H19 106.5 3.0 
ECW H18 CBA H19 105.1 3.0 
ECW CAB NAF OAG 117.6 0.8 
ECW CAB NAF OAH 117.6 0.8 
ECW OAG NAF OAH 123.9 1.8 
ECW CAN NAP CAQ 113.9 3.0 
ECW CAN NAP CAX 126.3 3.0 
ECW CAQ NAP CAX 119.6 3.0 
ECW CAB OAA CAE 105.0 0.9 
ECW CAJ OAL CAM 115.9 1.1 
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 
ECW csd-CAJ  CAJ 0.020 
ECW csd-CAJ  CAE 0.020 
ECW csd-CAJ  OAK 0.020 
ECW csd-CAJ  OAL 0.020 
ECW csd-CAN  CAN 0.020 
ECW csd-CAN  CAM 0.020 
ECW csd-CAN  NAP 0.020 
ECW csd-CAN  OAO 0.020 
ECW csd-CAR  CAR 0.020 
ECW csd-CAR  CAQ 0.020 
ECW csd-CAR  CAS 0.020 
ECW csd-CAR  CAW 0.020 
ECW csd-NAF  NAF 0.020 
ECW csd-NAF  CAB 0.020 
ECW csd-NAF  OAG 0.020 
ECW csd-NAF  OAH 0.020 
ECW qm-CAB   CAB 0.020 
ECW qm-CAB   NAF 0.020 
ECW qm-CAB   OAA 0.020 
ECW qm-CAB   CAC 0.020 
ECW qm-CAC   CAC 0.020 
ECW qm-CAC   CAD 0.020 
ECW qm-CAC   BR  0.020 
ECW qm-CAC   CAB 0.020 
ECW qm-CAD   CAD 0.020 
ECW qm-CAD   CAC 0.020 
ECW qm-CAD   CAE 0.020 
ECW qm-CAD   H1  0.020 
ECW qm-CAE   CAE 0.020 
ECW qm-CAE   CAD 0.020 
ECW qm-CAE   CAJ 0.020 
ECW qm-CAE   OAA 0.020 
ECW qm-CAS   CAS 0.020 
ECW qm-CAS   CAR 0.020 
ECW qm-CAS   CAT 0.020 
ECW qm-CAS   H6  0.020 
ECW qm-CAT   CAT 0.020 
ECW qm-CAT   CAS 0.020 
ECW qm-CAT   CAU 0.020 
ECW qm-CAT   H7  0.020 
ECW qm-CAU   CAU 0.020 
ECW qm-CAU   CAT 0.020 
ECW qm-CAU   CAV 0.020 
ECW qm-CAU   H8  0.020 
ECW qm-CAV   CAV 0.020 
ECW qm-CAV   CAU 0.020 
ECW qm-CAV   CAW 0.020 
ECW qm-CAV   H9  0.020 
ECW qm-CAW   CAW 0.020 
ECW qm-CAW   CAR 0.020 
ECW qm-CAW   CAV 0.020 
ECW qm-CAW   H10 0.020 
ECW qm-NAP   NAP 0.020 
ECW qm-NAP   CAN 0.020 
ECW qm-NAP   CAQ 0.020 
ECW qm-NAP   CAX 0.020 
ECW ring5A-1 CAB 0.020 
ECW ring5A-1 CAC 0.020 
ECW ring5A-1 CAD 0.020 
ECW ring5A-1 CAE 0.020 
ECW ring5A-2 CAC 0.020 
ECW ring5A-2 CAD 0.020 
ECW ring5A-2 CAE 0.020 
ECW ring5A-2 OAA 0.020 
ECW ring5A-3 CAD 0.020 
ECW ring5A-3 CAE 0.020 
ECW ring5A-3 OAA 0.020 
ECW ring5A-3 CAB 0.020 
ECW ring5A-4 CAE 0.020 
ECW ring5A-4 OAA 0.020 
ECW ring5A-4 CAB 0.020 
ECW ring5A-4 CAC 0.020 
ECW ring5A-5 OAA 0.020 
ECW ring5A-5 CAB 0.020 
ECW ring5A-5 CAC 0.020 
ECW ring5A-5 CAD 0.020 
ECW ring6A-1 CAR 0.020 
ECW ring6A-1 CAS 0.020 
ECW ring6A-1 CAT 0.020 
ECW ring6A-1 CAU 0.020 
ECW ring6A-2 CAS 0.020 
ECW ring6A-2 CAT 0.020 
ECW ring6A-2 CAU 0.020 
ECW ring6A-2 CAV 0.020 
ECW ring6A-3 CAT 0.020 
ECW ring6A-3 CAU 0.020 
ECW ring6A-3 CAV 0.020 
ECW ring6A-3 CAW 0.020 
ECW ring6A-4 CAU 0.020 
ECW ring6A-4 CAV 0.020 
ECW ring6A-4 CAW 0.020 
ECW ring6A-4 CAR 0.020 
ECW ring6A-5 CAV 0.020 
ECW ring6A-5 CAW 0.020 
ECW ring6A-5 CAR 0.020 
ECW ring6A-5 CAS 0.020 
ECW ring6A-6 CAW 0.020 
ECW ring6A-6 CAR 0.020 
ECW ring6A-6 CAS 0.020 
ECW ring6A-6 CAT 0.020 
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 
ECW other-001      CAC CAB NAF OAG 0.0   1000000.0 10 
ECW CONST_ring5A-4 CAC CAB OAA CAE 0.0   1000000.0 0  
ECW CONST_ring5A-5 OAA CAB CAC CAD 0.0   1000000.0 0  
ECW CONST_ring5A-1 CAB CAC CAD CAE 0.0   1000000.0 0  
ECW CONST_ring5A-2 CAC CAD CAE OAA 0.0   1000000.0 0  
ECW other-002      CAD CAE CAJ OAL 0.0   1000000.0 10 
ECW CONST_ring5A-3 CAD CAE OAA CAB 0.0   1000000.0 0  
ECW csd-ct-01A     CAM OAL CAJ OAK 0.0   10.0      1  
ECW other-003      OAL CAM CAN NAP 0.0   1000000.0 10 
ECW other-004      CAN CAM OAL CAJ 0.0   1000000.0 10 
ECW other-005      CAM CAN NAP CAQ 0.0   1000000.0 10 
ECW other-006      NAP CAQ CAR CAS 0.0   1000000.0 10 
ECW other-007      CAR CAQ NAP CAX 0.0   1000000.0 10 
ECW CONST_ring6A-6 CAW CAR CAS CAT 0.0   1000000.0 0  
ECW CONST_ring6A-5 CAS CAR CAW CAV 0.0   1000000.0 0  
ECW CONST_ring6A-1 CAR CAS CAT CAU 0.0   1000000.0 0  
ECW CONST_ring6A-2 CAS CAT CAU CAV 0.0   1000000.0 0  
ECW CONST_ring6A-3 CAT CAU CAV CAW 0.0   1000000.0 0  
ECW CONST_ring6A-4 CAU CAV CAW CAR 0.0   1000000.0 0  
ECW other-008      CAZ CAX CAY H11 0.0   1000000.0 10 
ECW qm-sp3sp3-01   CAY CAX CAZ H14 180.0 15.0      3  
ECW qm-sp3sp3-02   CAY CAX CBA H17 180.0 15.0      3  
ECW other-009      CAY CAX NAP CAQ 0.0   1000000.0 10 

# 
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