# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:10:31 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (12R)-12-methyltetradecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)CCCCCCCCCCC(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
 BMJ  BMJ  '(12R)-12-methyltetradecanoic acid'  ligand  47  17  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BMJ
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
 BMJ  C10  C  CH2   0  -0.420  -3.9401  -0.3495   0.0828
 BMJ  C11  C  CH2   0  -0.396  -5.1790   0.5117  -0.1305
 BMJ  C12  C  CH1   0  -0.219  -6.5155  -0.1777   0.1553
 BMJ  C13  C  CH3   0  -0.668  -6.7435  -1.3761  -0.7614
 BMJ  C14  C  CH2   0  -0.406  -7.6562   0.8400   0.0493
 BMJ  C15  C  CH3   0  -0.670  -9.0113   0.3299   0.5207
 BMJ  C01  C  C     0   0.549   7.5089   0.1991   0.0101
 BMJ  C02  C  CH2   0  -0.579   6.2175  -0.5507   0.1810
 BMJ  C03  C  CH2   0  -0.417   4.9775   0.3022  -0.0296
 BMJ  C04  C  CH2   0  -0.414   3.6965  -0.5028   0.1479
 BMJ  C05  C  CH2   0  -0.412   2.4399   0.3349  -0.0487
 BMJ  C06  C  CH2   0  -0.412   1.1527  -0.4606   0.1252
 BMJ  C07  C  CH2   0  -0.411  -0.1027   0.3794  -0.0717
 BMJ  C08  C  CH2   0  -0.411  -1.3931  -0.4107   0.1037
 BMJ  C09  C  CH2   0  -0.409  -2.6450   0.4340  -0.0948
 BMJ  O01  O  OH1   0  -0.599   8.5661  -0.5746   0.2446
 BMJ  O02  O  O     0  -0.446   7.6055   1.3600  -0.3025
 BMJ  H1   H  HCH2  0   0.205  -3.9670  -0.7831   1.0892
 BMJ  H2   H  HCH2  0   0.211  -3.9397  -1.1957  -0.6110
 BMJ  H3   H  HCH2  0   0.209  -5.1037   1.3936   0.5159
 BMJ  H4   H  HCH2  0   0.202  -5.1863   0.8927  -1.1592
 BMJ  H5   H  HCH1  0   0.201  -6.4891  -0.5410   1.1917
 BMJ  H6   H  HCH3  0   0.210  -6.7459  -1.0642  -1.8095
 BMJ  H7   H  HCH3  0   0.229  -5.9675  -2.1324  -0.6429
 BMJ  H8   H  HCH3  0   0.229  -7.6982  -1.8628  -0.5603
 BMJ  H9   H  HCH2  0   0.215  -7.3882   1.7241   0.6364
 BMJ  H10  H  HCH2  0   0.205  -7.7337   1.1811  -0.9892
 BMJ  H11  H  HCH3  0   0.220  -9.3631  -0.5131  -0.0750
 BMJ  H12  H  HCH3  0   0.215  -8.9686   0.0022   1.5613
 BMJ  H13  H  HCH3  0   0.227  -9.7692   1.1115   0.4529
 BMJ  H14  H  HCH2  0   0.275   6.2254  -1.3963  -0.5150
 BMJ  H15  H  HCH2  0   0.274   6.2123  -0.9986   1.1799
 BMJ  H16  H  HCH2  0   0.224   4.9804   1.1390   0.6743
 BMJ  H17  H  HCH2  0   0.224   4.9945   0.7411  -1.0307
 BMJ  H18  H  HCH2  0   0.212   3.6903  -1.3399  -0.5591
 BMJ  H19  H  HCH2  0   0.212   3.6820  -0.9508   1.1476
 BMJ  H20  H  HCH2  0   0.208   2.4474   1.1701   0.6605
 BMJ  H21  H  HCH2  0   0.208   2.4560   0.7860  -1.0471
 BMJ  H22  H  HCH2  0   0.207   1.1447  -1.2972  -0.5822
 BMJ  H23  H  HCH2  0   0.207   1.1365  -0.9100   1.1245
 BMJ  H24  H  HCH2  0   0.206  -0.0925   1.2164   0.6356
 BMJ  H25  H  HCH2  0   0.206  -0.0857   0.8290  -1.0710
 BMJ  H26  H  HCH2  0   0.206  -1.4041  -1.2489  -0.6021
 BMJ  H27  H  HCH2  0   0.206  -1.4114  -0.8581   1.1039
 BMJ  H28  H  HCH2  0   0.206  -2.6271   0.8798  -1.0958
 BMJ  H29  H  HCH2  0   0.206  -2.6302   1.2738   0.6089
 BMJ  H30  H  HOH1  0   0.478   9.3809  -0.0642   0.1262

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
 BMJ  O02  C01  double  1.206  0.020  1.206
 BMJ  C01  O01  single  1.331  0.020  1.331
 BMJ  C01  C02  single  1.503  0.020  1.503
 BMJ  C02  C03  single  1.520  0.020  1.520
 BMJ  C03  C04  single  1.523  0.020  1.523
 BMJ  C04  C05  single  1.523  0.020  1.523
 BMJ  C05  C06  single  1.523  0.020  1.523
 BMJ  C06  C07  single  1.523  0.020  1.523
 BMJ  C07  C08  single  1.523  0.020  1.523
 BMJ  C08  C09  single  1.523  0.020  1.523
 BMJ  C09  C10  single  1.524  0.020  1.524
 BMJ  C10  C11  single  1.524  0.020  1.524
 BMJ  C11  C12  single  1.531  0.020  1.531
 BMJ  C13  C12  single  1.526  0.020  1.526
 BMJ  C12  C14  single  1.532  0.020  1.532
 BMJ  C14  C15  single  1.523  0.020  1.523
 BMJ  C10  H1   single  0.970  0.020  1.090
 BMJ  C10  H2   single  0.970  0.020  1.090
 BMJ  C11  H3   single  0.970  0.020  1.090
 BMJ  C11  H4   single  0.970  0.020  1.090
 BMJ  C12  H5   single  0.970  0.020  1.090
 BMJ  C13  H6   single  0.970  0.020  1.090
 BMJ  C13  H7   single  0.970  0.020  1.090
 BMJ  C13  H8   single  0.970  0.020  1.090
 BMJ  C14  H9   single  0.970  0.020  1.090
 BMJ  C14  H10  single  0.970  0.020  1.090
 BMJ  C15  H11  single  0.970  0.020  1.090
 BMJ  C15  H12  single  0.970  0.020  1.090
 BMJ  C15  H13  single  0.970  0.020  1.090
 BMJ  C02  H14  single  0.970  0.020  1.090
 BMJ  C02  H15  single  0.970  0.020  1.090
 BMJ  C03  H16  single  0.970  0.020  1.090
 BMJ  C03  H17  single  0.970  0.020  1.090
 BMJ  C04  H18  single  0.970  0.020  1.090
 BMJ  C04  H19  single  0.970  0.020  1.090
 BMJ  C05  H20  single  0.970  0.020  1.090
 BMJ  C05  H21  single  0.970  0.020  1.090
 BMJ  C06  H22  single  0.970  0.020  1.090
 BMJ  C06  H23  single  0.970  0.020  1.090
 BMJ  C07  H24  single  0.970  0.020  1.090
 BMJ  C07  H25  single  0.970  0.020  1.090
 BMJ  C08  H26  single  0.970  0.020  1.090
 BMJ  C08  H27  single  0.970  0.020  1.090
 BMJ  C09  H28  single  0.970  0.020  1.090
 BMJ  C09  H29  single  0.970  0.020  1.090
 BMJ  O01  H30  single  0.850  0.020  0.980

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
 BMJ  H2   C10  H1   106.03  3.000
 BMJ  H2   C10  C09  108.87  3.000
 BMJ  H1   C10  C09  109.35  3.000
 BMJ  H2   C10  C11  110.40  3.000
 BMJ  H1   C10  C11  109.39  3.000
 BMJ  C09  C10  C11  112.58  3.000
 BMJ  H4   C11  H3   105.91  3.000
 BMJ  H4   C11  C12  109.01  3.000
 BMJ  H3   C11  C12  108.19  3.000
 BMJ  H4   C11  C10  109.44  3.000
 BMJ  H3   C11  C10  108.44  3.000
 BMJ  C12  C11  C10  115.42  3.000
 BMJ  H5   C12  C14  107.63  3.000
 BMJ  H5   C12  C13  108.09  3.000
 BMJ  C14  C12  C13  111.64  3.000
 BMJ  H5   C12  C11  107.71  3.000
 BMJ  C14  C12  C11  109.75  3.000
 BMJ  C13  C12  C11  111.84  3.000
 BMJ  H8   C13  H7   107.07  3.000
 BMJ  H8   C13  H6   107.59  3.000
 BMJ  H7   C13  H6   107.67  3.000
 BMJ  H8   C13  C12  111.76  3.000
 BMJ  H7   C13  C12  111.91  3.000
 BMJ  H6   C13  C12  110.62  3.000
 BMJ  H10  C14  H9   105.92  3.000
 BMJ  H10  C14  C15  109.56  3.000
 BMJ  H9   C14  C15  108.81  3.000
 BMJ  H10  C14  C12  108.96  3.000
 BMJ  H9   C14  C12  108.48  3.000
 BMJ  C15  C14  C12  114.75  3.000
 BMJ  H13  C15  H12  107.55  3.000
 BMJ  H13  C15  H11  107.21  3.000
 BMJ  H12  C15  H11  107.53  3.000
 BMJ  H13  C15  C14  111.04  3.000
 BMJ  H12  C15  C14  111.15  3.000
 BMJ  H11  C15  C14  112.14  3.000
 BMJ  O02  C01  O01  122.80  3.000
 BMJ  O01  C01  C02  111.87  3.000
 BMJ  O02  C01  C02  125.34  3.000
 BMJ  H15  C02  H14  105.30  3.000
 BMJ  H15  C02  C03  110.62  3.000
 BMJ  H14  C02  C03  110.56  3.000
 BMJ  H15  C02  C01  108.18  3.000
 BMJ  H14  C02  C01  107.86  3.000
 BMJ  C03  C02  C01  113.91  3.000
 BMJ  H17  C03  H16  106.39  3.000
 BMJ  H17  C03  C04  109.39  3.000
 BMJ  H16  C03  C04  109.37  3.000
 BMJ  H17  C03  C02  109.85  3.000
 BMJ  H16  C03  C02  109.76  3.000
 BMJ  C04  C03  C02  111.93  3.000
 BMJ  H19  C04  H18  106.04  3.000
 BMJ  H19  C04  C05  109.38  3.000
 BMJ  H18  C04  C05  109.40  3.000
 BMJ  H19  C04  C03  109.49  3.000
 BMJ  H18  C04  C03  109.47  3.000
 BMJ  C05  C04  C03  112.84  3.000
 BMJ  H21  C05  H20  106.01  3.000
 BMJ  H21  C05  C06  109.36  3.000
 BMJ  H20  C05  C06  109.26  3.000
 BMJ  H21  C05  C04  109.39  3.000
 BMJ  H20  C05  C04  109.28  3.000
 BMJ  C06  C05  C04  113.28  3.000
 BMJ  H23  C06  H22  106.00  3.000
 BMJ  H23  C06  C07  109.38  3.000
 BMJ  H22  C06  C07  109.37  3.000
 BMJ  H23  C06  C05  109.32  3.000
 BMJ  H22  C06  C05  109.35  3.000
 BMJ  C07  C06  C05  113.18  3.000
 BMJ  H25  C07  H24  105.96  3.000
 BMJ  H25  C07  C08  109.33  3.000
 BMJ  H24  C07  C08  109.25  3.000
 BMJ  H25  C07  C06  109.35  3.000
 BMJ  H24  C07  C06  109.28  3.000
 BMJ  C08  C07  C06  113.40  3.000
 BMJ  H27  C08  H26  105.98  3.000
 BMJ  H27  C08  C09  109.37  3.000
 BMJ  H26  C08  C09  109.39  3.000
 BMJ  H27  C08  C07  109.33  3.000
 BMJ  H26  C08  C07  109.34  3.000
 BMJ  C09  C08  C07  113.18  3.000
 BMJ  H29  C09  H28  105.94  3.000
 BMJ  H29  C09  C08  109.28  3.000
 BMJ  H28  C09  C08  109.34  3.000
 BMJ  H29  C09  C10  109.31  3.000
 BMJ  H28  C09  C10  109.24  3.000
 BMJ  C08  C09  C10  113.46  3.000
 BMJ  H30  O01  C01  109.89  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
 BMJ  CONST_01  H30  O01  C01  C02   180.00   0.0  0
 BMJ  Var_01    C07  C08  C09  C10  -179.85  30.0  1
 BMJ  Var_02    C08  C09  C10  C11  -179.56  30.0  1
 BMJ  Var_03    C09  C10  C11  C12  -174.71  30.0  1
 BMJ  Var_04    C04  C03  C02  C01   179.74  30.0  3
 BMJ  Var_05    C05  C04  C03  C02   179.58  30.0  3
 BMJ  Var_06    O02  C01  C02  C03    -2.08  30.0  2
 BMJ  Var_07    C06  C05  C04  C03   179.94  30.0  3
 BMJ  Var_08    C07  C06  C05  C04   179.99  30.0  3
 BMJ  Var_09    C08  C07  C06  C05  -179.89  30.0  3
 BMJ  Var_10    C09  C08  C07  C06  -179.98  30.0  3
 BMJ  Var_11    H11  C15  C14  C12   -62.13  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
 BMJ  chir_01  C12  C11  C13  C14  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
 BMJ  plan-1  C01  0.020
 BMJ  plan-1  C02  0.020
 BMJ  plan-1  O01  0.020
 BMJ  plan-1  O02  0.020
 BMJ  plan-1  H30  0.020

