# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:29:35 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 12-bromododecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCCCCCCBr
#
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
 BRC  BRC  '12-bromododecanoic acid  '  ligand  38  15  .  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_BRC
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
 BRC  C1    C   C     0   0.549   0.2673  -0.0122   8.5639
 BRC  OE1   O   O     0  -0.446   1.4719   0.0119   8.6184
 BRC  OE2   O   OH1   0  -0.599  -0.5039  -0.0434   9.6478
 BRC  C2    C   CH2   0  -0.580  -0.5463  -0.0075   7.3000
 BRC  C3    C   CH2   0  -0.418   0.2871  -0.0125   6.0292
 BRC  C4    C   CH2   0  -0.415  -0.5853  -0.0067   4.7798
 BRC  C5    C   CH2   0  -0.413   0.2267  -0.0101   3.4912
 BRC  C6    C   CH2   0  -0.412  -0.6395  -0.0064   2.2376
 BRC  C7    C   CH2   0  -0.413   0.1709  -0.0132   0.9473
 BRC  C8    C   CH2   0  -0.413  -0.6969  -0.0033  -0.3054
 BRC  C9    C   CH2   0  -0.414   0.1115  -0.0139  -1.5962
 BRC  C10   C   CH2   0  -0.422  -0.7635  -0.0061  -2.8446
 BRC  C11   C   CH2   0  -0.414   0.0573  -0.0184  -4.1330
 BRC  C12   C   CH2   0  -0.503  -0.8577  -0.0086  -5.3376
 BRC  BR1   BR  BR    0  -0.160   0.1604  -0.0340  -7.0294
 BRC  HO2   H   HOH1  0   0.478   0.0460  -0.0391  10.4454
 BRC  H21   H   HCH2  0   0.274  -1.2181  -0.8717   7.3225
 BRC  H22   H   HCH2  0   0.275  -1.2020   0.8695   7.3248
 BRC  H31   H   HCH2  0   0.224   0.9470   0.8591   6.0141
 BRC  H32   H   HCH2  0   0.224   0.9364  -0.8923   6.0143
 BRC  H41   H   HCH2  0   0.212  -1.2494  -0.8781   4.7938
 BRC  H42   H   HCH2  0   0.212  -1.2387   0.8727   4.7949
 BRC  H51   H   HCH2  0   0.209   0.8889   0.8628   3.4775
 BRC  H52   H   HCH2  0   0.209   0.8826  -0.8878   3.4766
 BRC  H61   H   HCH2  0   0.208  -1.3039  -0.8776   2.2539
 BRC  H62   H   HCH2  0   0.207  -1.2932   0.8731   2.2512
 BRC  H71   H   HCH2  0   0.208   0.8389   0.8554   0.9332
 BRC  H72   H   HCH2  0   0.208   0.8207  -0.8954   0.9314
 BRC  H81   H   HCH2  0   0.209  -1.3662  -0.8709  -0.2889
 BRC  H82   H   HCH2  0   0.209  -1.3458   0.8796  -0.2898
 BRC  H91   H   HCH2  0   0.212   0.7788   0.8545  -1.6162
 BRC  H92   H   HCH2  0   0.212   0.7596  -0.8969  -1.6133
 BRC  H101  H   HCH2  0   0.220  -1.4303  -0.8744  -2.8265
 BRC  H102  H   HCH2  0   0.220  -1.4097   0.8780  -2.8299
 BRC  H111  H   HCH2  0   0.236   0.7166   0.8531  -4.1558
 BRC  H112  H   HCH2  0   0.236   0.6951  -0.9060  -4.1527
 BRC  H121  H   HCH2  0   0.284  -1.5061  -0.8837  -5.3627
 BRC  H122  H   HCH2  0   0.284  -1.4747   0.8885  -5.3711

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
 BRC  C1   OE1   double  1.206  0.020  1.206
 BRC  C1   OE2   single  1.331  0.020  1.331
 BRC  C1   C2    single  1.503  0.020  1.503
 BRC  OE2  HO2   single  0.850  0.020  0.980
 BRC  C2   C3    single  1.520  0.020  1.520
 BRC  C2   H21   single  0.970  0.020  1.090
 BRC  C2   H22   single  0.970  0.020  1.090
 BRC  C3   C4    single  1.524  0.020  1.524
 BRC  C3   H31   single  0.970  0.020  1.090
 BRC  C3   H32   single  0.970  0.020  1.090
 BRC  C4   C5    single  1.523  0.020  1.523
 BRC  C4   H41   single  0.970  0.020  1.090
 BRC  C4   H42   single  0.970  0.020  1.090
 BRC  C5   C6    single  1.524  0.020  1.524
 BRC  C5   H51   single  0.970  0.020  1.090
 BRC  C5   H52   single  0.970  0.020  1.090
 BRC  C6   C7    single  1.524  0.020  1.524
 BRC  C6   H61   single  0.970  0.020  1.090
 BRC  C6   H62   single  0.970  0.020  1.090
 BRC  C7   C8    single  1.524  0.020  1.524
 BRC  C7   H71   single  0.970  0.020  1.090
 BRC  C7   H72   single  0.970  0.020  1.090
 BRC  C8   C9    single  1.523  0.020  1.523
 BRC  C8   H81   single  0.970  0.020  1.090
 BRC  C8   H82   single  0.970  0.020  1.090
 BRC  C9   C10   single  1.525  0.020  1.525
 BRC  C9   H91   single  0.970  0.020  1.090
 BRC  C9   H92   single  0.970  0.020  1.090
 BRC  C10  C11   single  1.528  0.020  1.528
 BRC  C10  H101  single  0.970  0.020  1.090
 BRC  C10  H102  single  0.970  0.020  1.090
 BRC  C11  C12   single  1.513  0.020  1.513
 BRC  C11  H111  single  0.970  0.020  1.090
 BRC  C11  H112  single  0.970  0.020  1.090
 BRC  C12  BR1   single  1.975  0.020  1.975
 BRC  C12  H121  single  0.970  0.020  1.090
 BRC  C12  H122  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
 BRC  C2    C1   OE2   111.80  3.000
 BRC  C2    C1   OE1   125.35  3.000
 BRC  OE2   C1   OE1   122.85  3.000
 BRC  HO2   OE2  C1    109.97  3.000
 BRC  H22   C2   H21   105.32  3.000
 BRC  H22   C2   C3    110.48  3.000
 BRC  H21   C2   C3    110.56  3.000
 BRC  H22   C2   C1    107.90  3.000
 BRC  H21   C2   C1    108.20  3.000
 BRC  C3    C2   C1    113.98  3.000
 BRC  H32   C3   H31   106.43  3.000
 BRC  H32   C3   C4    109.38  3.000
 BRC  H31   C3   C4    109.34  3.000
 BRC  H32   C3   C2    109.85  3.000
 BRC  H31   C3   C2    109.88  3.000
 BRC  C4    C3   C2    111.82  3.000
 BRC  H42   C4   H41   106.06  3.000
 BRC  H42   C4   C5    109.35  3.000
 BRC  H41   C4   C5    109.40  3.000
 BRC  H42   C4   C3    109.46  3.000
 BRC  H41   C4   C3    109.49  3.000
 BRC  C5    C4   C3    112.86  3.000
 BRC  H52   C5   H51   106.04  3.000
 BRC  H52   C5   C6    109.35  3.000
 BRC  H51   C5   C6    109.35  3.000
 BRC  H52   C5   C4    109.39  3.000
 BRC  H51   C5   C4    109.32  3.000
 BRC  C6    C5   C4    113.14  3.000
 BRC  H62   C6   H61   106.03  3.000
 BRC  H62   C6   C7    109.35  3.000
 BRC  H61   C6   C7    109.36  3.000
 BRC  H62   C6   C5    109.32  3.000
 BRC  H61   C6   C5    109.30  3.000
 BRC  C7    C6   C5    113.23  3.000
 BRC  H72   C7   H71   106.04  3.000
 BRC  H72   C7   C8    109.33  3.000
 BRC  H71   C7   C8    109.36  3.000
 BRC  H72   C7   C6    109.34  3.000
 BRC  H71   C7   C6    109.36  3.000
 BRC  C8    C7   C6    113.16  3.000
 BRC  H82   C8   H81   106.02  3.000
 BRC  H82   C8   C9    109.39  3.000
 BRC  H81   C8   C9    109.35  3.000
 BRC  H82   C8   C7    109.31  3.000
 BRC  H81   C8   C7    109.29  3.000
 BRC  C9    C8   C7    113.23  3.000
 BRC  H92   C9   H91   106.16  3.000
 BRC  H92   C9   C10   109.33  3.000
 BRC  H91   C9   C10   109.31  3.000
 BRC  H92   C9   C8    109.44  3.000
 BRC  H91   C9   C8    109.46  3.000
 BRC  C10   C9   C8    112.91  3.000
 BRC  H102  C10  H101  106.29  3.000
 BRC  H102  C10  C11   109.57  3.000
 BRC  H101  C10  C11   109.56  3.000
 BRC  H102  C10  C9    109.38  3.000
 BRC  H101  C10  C9    109.38  3.000
 BRC  C11   C10  C9    112.47  3.000
 BRC  H112  C11  H111  107.16  3.000
 BRC  H112  C11  C12   110.11  3.000
 BRC  H111  C11  C12   110.07  3.000
 BRC  H112  C11  C10   109.58  3.000
 BRC  H111  C11  C10   109.59  3.000
 BRC  C12   C11  C10   110.28  3.000
 BRC  H122  C12  H121  108.89  3.000
 BRC  H122  C12  BR1   106.04  3.000
 BRC  H121  C12  BR1   106.07  3.000
 BRC  H122  C12  C11   111.86  3.000
 BRC  H121  C12  C11   111.91  3.000
 BRC  BR1   C12  C11   111.73  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
 BRC  CONST_01  HO2  OE2  C1   OE1     0.00   0.0  0
 BRC  Var_01    C4   C3   C2   C1   -179.97  30.0  3
 BRC  Var_02    C3   C2   C1   OE1     1.81  30.0  3
 BRC  Var_03    C5   C4   C3   C2    179.94  30.0  3
 BRC  Var_04    C6   C5   C4   C3    179.92  30.0  3
 BRC  Var_05    C7   C6   C5   C4   -179.86  30.0  3
 BRC  Var_06    C8   C7   C6   C5   -179.75  30.0  3
 BRC  Var_07    C9   C8   C7   C6   -179.84  30.0  3
 BRC  Var_08    C10  C9   C8   C7    179.91  30.0  3
 BRC  Var_09    C11  C10  C9   C8   -179.94  30.0  3
 BRC  Var_10    C12  C11  C10  C9   -179.95  30.0  3
 BRC  Var_11    BR1  C12  C11  C10  -179.69  30.0  3

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
 BRC  plan-1  C1   0.020
 BRC  plan-1  OE1  0.020
 BRC  plan-1  OE2  0.020
 BRC  plan-1  C2   0.020
 BRC  plan-1  HO2  0.020

