# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:44:09 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 2GH  2GH  N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide  ligand  53  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2GH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 2GH  OAH  O  OH1   0  -0.732  -5.5611  -3.0223  -0.5660
 2GH  PAX  P  P     0   1.454  -5.1379  -1.9601   0.5446
 2GH  OAI  O  OH1   0  -0.743  -6.4420  -1.1272   0.9495
 2GH  OAF  O  O     0  -0.712  -4.4802  -2.4663   1.7638
 2GH  OAS  O  O2    0  -0.588  -4.2710  -1.0247  -0.4098
 2GH  CAP  C  CH2   0  -0.151  -3.6022   0.1207   0.1362
 2GH  CAW  C  CT    0  -0.162  -3.0643   0.9659  -1.0181
 2GH  CAB  C  CH3   0  -0.670  -2.0448   0.1656  -1.8318
 2GH  CAC  C  CH3   0  -0.649  -4.2083   1.4013  -1.9386
 2GH  CAV  C  CH1   0  -0.035  -2.4048   2.2552  -0.4493
 2GH  OAG  O  OH1   0  -0.662  -3.3171   3.0585   0.2475
 2GH  CAU  C  C     0   0.514  -1.2145   1.9696   0.4692
 2GH  OAE  O  O     0  -0.499  -1.3980   1.8472   1.6759
 2GH  NAR  N  NH1   0  -0.632  -0.0210   1.8731  -0.1180
 2GH  CAN  C  CH2   0  -0.248   1.2113   1.5744   0.5828
 2GH  CAO  C  CH2   0  -0.620   2.1045   0.7044  -0.2866
 2GH  CAT  C  C     0   0.564   3.4375   0.4100   0.3725
 2GH  OAD  O  O     0  -0.503   3.9105   1.1350   1.2376
 2GH  NAQ  N  NH1   0  -0.634   4.0540  -0.6923  -0.0789
 2GH  CAM  C  CH2   0  -0.281   5.3852  -1.0883   0.3282
 2GH  CAL  C  CH2   0  -0.427   6.4942  -0.3733  -0.4352
 2GH  CAK  C  CH2   0  -0.415   7.8785  -0.8284   0.0077
 2GH  CAJ  C  CH2   0  -0.420   9.0055  -0.1188  -0.7327
 2GH  CAA  C  CH3   0  -0.661  10.3862  -0.5774  -0.2848
 2GH  H1   H  HOH1  0   0.504  -6.0077  -3.8035  -0.2133
 2GH  H2   H  HOH1  0   0.494  -6.9728  -0.7931   0.2142
 2GH  H3   H  HCH2  0   0.239  -4.3018   0.7064   0.7405
 2GH  H4   H  HCH2  0   0.250  -2.7912  -0.2208   0.7830
 2GH  H5   H  HCH3  0   0.248  -2.5330  -0.6485  -2.3667
 2GH  H6   H  HCH3  0   0.234  -1.5645   0.7970  -2.5828
 2GH  H7   H  HCH3  0   0.236  -1.2615  -0.2720  -1.2115
 2GH  H8   H  HCH3  0   0.236  -4.9705   1.9664  -1.4025
 2GH  H9   H  HCH3  0   0.231  -3.8277   2.0335  -2.7437
 2GH  H10  H  HCH3  0   0.240  -4.6886   0.5399  -2.4011
 2GH  H11  H  HCH1  0   0.257  -2.0598   2.8301  -1.3176
 2GH  H12  H  HOH1  0   0.446  -3.2452   2.8358   1.1850
 2GH  H13  H  HNH1  0   0.405   0.0441   2.0747  -1.1037
 2GH  H14  H  HCH2  0   0.251   1.7240   2.4996   0.8515
 2GH  H15  H  HCH2  0   0.256   0.9630   1.0585   1.5087
 2GH  H16  H  HCH2  0   0.271   1.5919  -0.2260  -0.5419
 2GH  H17  H  HCH2  0   0.283   2.3121   1.2119  -1.2352
 2GH  H18  H  HNH1  0   0.401   3.6136  -1.2217  -0.8137
 2GH  H19  H  HCH2  0   0.236   5.4943  -0.9115   1.3995
 2GH  H20  H  HCH2  0   0.245   5.4640  -2.1658   0.1768
 2GH  H21  H  HCH2  0   0.218   6.3711  -0.5548  -1.5072
 2GH  H22  H  HCH2  0   0.223   6.3969   0.7058  -0.2864
 2GH  H23  H  HCH2  0   0.212   7.9898  -0.6594   1.0845
 2GH  H24  H  HCH2  0   0.211   7.9724  -1.9100  -0.1402
 2GH  H25  H  HCH2  0   0.213   8.8936  -0.2871  -1.8082
 2GH  H26  H  HCH2  0   0.213   8.9108   0.9612  -0.5839
 2GH  H27  H  HCH3  0   0.226  11.1771  -0.0560  -0.8251
 2GH  H28  H  HCH3  0   0.216  10.5357  -0.3926   0.7804
 2GH  H29  H  HCH3  0   0.216  10.5199  -1.6474  -0.4542

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
_chem_comp_bond.value_dist_neutron
 2GH  CAA  CAJ  single  1.522  0.020  1.522
 2GH  CAJ  CAK  single  1.524  0.020  1.524
 2GH  CAK  CAL  single  1.523  0.020  1.523
 2GH  CAL  CAM  single  1.524  0.020  1.524
 2GH  CAM  NAQ  single  1.447  0.020  1.447
 2GH  NAQ  CAT  single  1.341  0.020  1.341
 2GH  CAT  CAO  single  1.516  0.020  1.516
 2GH  CAT  OAD  double  1.224  0.020  1.224
 2GH  CAO  CAN  single  1.520  0.020  1.520
 2GH  CAN  NAR  single  1.449  0.020  1.449
 2GH  NAR  CAU  single  1.334  0.020  1.334
 2GH  OAG  CAV  single  1.401  0.020  1.401
 2GH  CAU  OAE  double  1.227  0.020  1.227
 2GH  CAU  CAV  single  1.530  0.020  1.530
 2GH  CAV  CAW  single  1.556  0.020  1.556
 2GH  OAF  PAX  double  1.475  0.020  1.475
 2GH  CAC  CAW  single  1.532  0.020  1.532
 2GH  CAW  CAP  single  1.528  0.020  1.528
 2GH  CAW  CAB  single  1.530  0.020  1.530
 2GH  CAP  OAS  single  1.434  0.020  1.434
 2GH  PAX  OAS  single  1.593  0.020  1.593
 2GH  PAX  OAI  single  1.600  0.020  1.600
 2GH  PAX  OAH  single  1.594  0.020  1.594
 2GH  OAH  H1   single  0.850  0.020  0.980
 2GH  OAI  H2   single  0.850  0.020  0.980
 2GH  CAP  H3   single  0.970  0.020  1.090
 2GH  CAP  H4   single  0.970  0.020  1.090
 2GH  CAB  H5   single  0.970  0.020  1.090
 2GH  CAB  H6   single  0.970  0.020  1.090
 2GH  CAB  H7   single  0.970  0.020  1.090
 2GH  CAC  H8   single  0.970  0.020  1.090
 2GH  CAC  H9   single  0.970  0.020  1.090
 2GH  CAC  H10  single  0.970  0.020  1.090
 2GH  CAV  H11  single  0.970  0.020  1.090
 2GH  OAG  H12  single  0.850  0.020  0.980
 2GH  NAR  H13  single  0.860  0.020  1.020
 2GH  CAN  H14  single  0.970  0.020  1.090
 2GH  CAN  H15  single  0.970  0.020  1.090
 2GH  CAO  H16  single  0.970  0.020  1.090
 2GH  CAO  H17  single  0.970  0.020  1.090
 2GH  NAQ  H18  single  0.860  0.020  1.020
 2GH  CAM  H19  single  0.970  0.020  1.090
 2GH  CAM  H20  single  0.970  0.020  1.090
 2GH  CAL  H21  single  0.970  0.020  1.090
 2GH  CAL  H22  single  0.970  0.020  1.090
 2GH  CAK  H23  single  0.970  0.020  1.090
 2GH  CAK  H24  single  0.970  0.020  1.090
 2GH  CAJ  H25  single  0.970  0.020  1.090
 2GH  CAJ  H26  single  0.970  0.020  1.090
 2GH  CAA  H27  single  0.970  0.020  1.090
 2GH  CAA  H28  single  0.970  0.020  1.090
 2GH  CAA  H29  single  0.970  0.020  1.090

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
 2GH  H1   OAH  PAX  114.02  3.000
 2GH  OAS  PAX  OAF  117.01  3.000
 2GH  OAS  PAX  OAI  106.83  3.000
 2GH  OAF  PAX  OAI  109.45  3.000
 2GH  OAI  PAX  OAH  107.87  3.000
 2GH  OAS  PAX  OAH   96.80  3.000
 2GH  OAF  PAX  OAH  117.75  3.000
 2GH  H2   OAI  PAX  115.80  3.000
 2GH  CAP  OAS  PAX  119.65  3.000
 2GH  H4   CAP  H3   108.37  3.000
 2GH  H4   CAP  CAW  111.03  3.000
 2GH  H3   CAP  CAW  110.24  3.000
 2GH  H4   CAP  OAS  108.78  3.000
 2GH  H3   CAP  OAS  109.84  3.000
 2GH  CAW  CAP  OAS  108.55  3.000
 2GH  CAV  CAW  CAC  107.50  3.000
 2GH  CAC  CAW  CAB  109.07  3.000
 2GH  CAV  CAW  CAB  110.20  3.000
 2GH  CAB  CAW  CAP  110.29  3.000
 2GH  CAC  CAW  CAP  110.38  3.000
 2GH  CAV  CAW  CAP  109.35  3.000
 2GH  H7   CAB  H6   107.89  3.000
 2GH  H7   CAB  H5   107.53  3.000
 2GH  H6   CAB  H5   106.94  3.000
 2GH  H7   CAB  CAW  112.69  3.000
 2GH  H6   CAB  CAW  110.86  3.000
 2GH  H5   CAB  CAW  110.68  3.000
 2GH  H10  CAC  H9   107.36  3.000
 2GH  H10  CAC  H8   108.09  3.000
 2GH  H9   CAC  H8   107.84  3.000
 2GH  H10  CAC  CAW  111.08  3.000
 2GH  H9   CAC  CAW  110.32  3.000
 2GH  H8   CAC  CAW  111.97  3.000
 2GH  H11  CAV  CAU  109.16  3.000
 2GH  H11  CAV  OAG  107.33  3.000
 2GH  CAU  CAV  OAG  108.35  3.000
 2GH  H11  CAV  CAW  106.16  3.000
 2GH  CAU  CAV  CAW  113.23  3.000
 2GH  OAG  CAV  CAW  112.39  3.000
 2GH  H12  OAG  CAV  107.57  3.000
 2GH  NAR  CAU  OAE  124.04  3.000
 2GH  OAE  CAU  CAV  119.52  3.000
 2GH  NAR  CAU  CAV  116.44  3.000
 2GH  H13  NAR  CAN  117.33  3.000
 2GH  H13  NAR  CAU  118.28  3.000
 2GH  CAN  NAR  CAU  124.28  3.000
 2GH  H15  CAN  H14  107.43  3.000
 2GH  H15  CAN  CAO  110.44  3.000
 2GH  H14  CAN  CAO  110.48  3.000
 2GH  H15  CAN  NAR  108.37  3.000
 2GH  H14  CAN  NAR  110.12  3.000
 2GH  CAO  CAN  NAR  109.95  3.000
 2GH  H17  CAO  H16  106.32  3.000
 2GH  H17  CAO  CAT  107.45  3.000
 2GH  H16  CAO  CAT  110.41  3.000
 2GH  H17  CAO  CAN  109.97  3.000
 2GH  H16  CAO  CAN  110.20  3.000
 2GH  CAT  CAO  CAN  112.29  3.000
 2GH  NAQ  CAT  OAD  123.17  3.000
 2GH  OAD  CAT  CAO  122.15  3.000
 2GH  NAQ  CAT  CAO  114.68  3.000
 2GH  H18  NAQ  CAM  117.62  3.000
 2GH  H18  NAQ  CAT  118.46  3.000
 2GH  CAM  NAQ  CAT  123.57  3.000
 2GH  H20  CAM  H19  106.80  3.000
 2GH  H20  CAM  CAL  109.95  3.000
 2GH  H19  CAM  CAL  110.05  3.000
 2GH  H20  CAM  NAQ  107.32  3.000
 2GH  H19  CAM  NAQ  108.89  3.000
 2GH  CAL  CAM  NAQ  113.57  3.000
 2GH  H22  CAL  H21  106.68  3.000
 2GH  H22  CAL  CAK  109.64  3.000
 2GH  H21  CAL  CAK  109.73  3.000
 2GH  H22  CAL  CAM  109.27  3.000
 2GH  H21  CAL  CAM  109.32  3.000
 2GH  CAK  CAL  CAM  112.05  3.000
 2GH  H24  CAK  H23  106.04  3.000
 2GH  H24  CAK  CAJ  109.31  3.000
 2GH  H23  CAK  CAJ  109.31  3.000
 2GH  H24  CAK  CAL  109.49  3.000
 2GH  H23  CAK  CAL  109.39  3.000
 2GH  CAJ  CAK  CAL  113.07  3.000
 2GH  H26  CAJ  H25  106.05  3.000
 2GH  H26  CAJ  CAA  109.62  3.000
 2GH  H25  CAJ  CAA  109.61  3.000
 2GH  H26  CAJ  CAK  109.24  3.000
 2GH  H25  CAJ  CAK  109.29  3.000
 2GH  CAA  CAJ  CAK  112.81  3.000
 2GH  H29  CAA  H28  107.49  3.000
 2GH  H29  CAA  H27  107.64  3.000
 2GH  H28  CAA  H27  107.65  3.000
 2GH  H29  CAA  CAJ  111.15  3.000
 2GH  H28  CAA  CAJ  111.12  3.000
 2GH  H27  CAA  CAJ  111.60  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
 2GH  CONST_01  CAN  NAR  CAU  CAV   180.00   0.0  0
 2GH  CONST_02  CAN  NAR  CAU  OAE     0.00   0.0  0
 2GH  CONST_03  CAM  NAQ  CAT  CAO   180.00   0.0  0
 2GH  CONST_04  CAM  NAQ  CAT  OAD     0.00   0.0  0
 2GH  CONST_05  H13  NAR  CAU  CAV     0.00   0.0  0
 2GH  CONST_06  H18  NAQ  CAT  CAO     0.00   0.0  0
 2GH  Var_01    CAW  CAP  OAS  PAX  -169.97  30.0  1
 2GH  Var_02    CAV  CAW  CAP  OAS   176.83  30.0  1
 2GH  Var_03    CAO  CAN  NAR  CAU   143.82  30.0  2
 2GH  Var_04    CAT  CAO  CAN  NAR   177.47  30.0  1
 2GH  Var_05    NAQ  CAT  CAO  CAN   157.12  30.0  2
 2GH  Var_06    CAL  CAM  NAQ  CAT   -82.19  30.0  2
 2GH  Var_07    CAK  CAL  CAM  NAQ  -179.27  30.0  1
 2GH  Var_08    CAJ  CAK  CAL  CAM  -179.50  30.0  1
 2GH  Var_09    CAA  CAJ  CAK  CAL   179.96  30.0  1
 2GH  Var_10    H8   CAC  CAW  CAP    57.95  30.0  3
 2GH  Var_11    H5   CAB  CAW  CAP    68.43  30.0  3
 2GH  Var_12    H27  CAA  CAJ  CAK  -179.87  30.0  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
 2GH  chir_01  CAV  OAG  CAU  CAW  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
 2GH  plan-1  CAV  0.020
 2GH  plan-1  CAU  0.020
 2GH  plan-1  OAE  0.020
 2GH  plan-1  NAR  0.020
 2GH  plan-1  CAN  0.020
 2GH  plan-1  H13  0.020
 2GH  plan-2  CAO  0.020
 2GH  plan-2  CAT  0.020
 2GH  plan-2  OAD  0.020
 2GH  plan-2  NAQ  0.020
 2GH  plan-2  CAM  0.020
 2GH  plan-2  H18  0.020

