# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:13:40 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 12-bromododecan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCCCCCBr
#
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
 BDD  BDD  '12-bromododecan-1-ol     '  ligand  39  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BDD
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
 BDD  O1    O   OH1   0  -0.676  -0.1522   0.0491  10.1500
 BDD  C1    C   CH2   0  -0.138   0.6351   0.0472   8.9771
 BDD  C2    C   CH2   0  -0.453  -0.2750   0.0338   7.7648
 BDD  C3    C   CH2   0  -0.424   0.5121   0.0319   6.4602
 BDD  C4    C   CH2   0  -0.410  -0.3800   0.0171   5.2249
 BDD  C5    C   CH2   0  -0.412   0.4066   0.0172   3.9201
 BDD  C6    C   CH2   0  -0.412  -0.4820   0.0062   2.6822
 BDD  C7    C   CH2   0  -0.413   0.3052   0.0100   1.3777
 BDD  C8    C   CH2   0  -0.413  -0.5841  -0.0033   0.1402
 BDD  C9    C   CH2   0  -0.414   0.2027   0.0160  -1.1642
 BDD  C10   C   CH2   0  -0.421  -0.6929   0.0011  -2.3976
 BDD  C11   C   CH2   0  -0.414   0.1062   0.0236  -3.6993
 BDD  C12   C   CH2   0  -0.503  -0.8271   0.0091  -4.8896
 BDD  BR    BR  BR    0  -0.159   0.1636   0.0362  -6.5969
 BDD  HO1   H   HOH1  0   0.451   0.4385   0.0539  10.9081
 BDD  H11   H   HCH2  0   0.186   1.2842   0.9320   8.9301
 BDD  H12   H   HCH2  0   0.186   1.2959  -0.8295   8.9408
 BDD  H21   H   HCH2  0   0.217  -0.9213  -0.8492   7.8040
 BDD  H22   H   HCH2  0   0.217  -0.9332   0.9087   7.7943
 BDD  H31   H   HCH2  0   0.211   1.1630   0.9125   6.4241
 BDD  H32   H   HCH2  0   0.211   1.1774  -0.8383   6.4351
 BDD  H41   H   HCH2  0   0.208  -1.0303  -0.8642   5.2576
 BDD  H42   H   HCH2  0   0.208  -1.0467   0.8862   5.2484
 BDD  H51   H   HCH2  0   0.207   1.0594   0.8970   3.8897
 BDD  H52   H   HCH2  0   0.207   1.0718  -0.8534   3.8968
 BDD  H61   H   HCH2  0   0.207  -1.1334  -0.8747   2.7110
 BDD  H62   H   HCH2  0   0.207  -1.1485   0.8757   2.7065
 BDD  H71   H   HCH2  0   0.207   0.9551   0.8918   1.3483
 BDD  H72   H   HCH2  0   0.207   0.9731  -0.8584   1.3535
 BDD  H81   H   HCH2  0   0.209  -1.2263  -0.8909   0.1643
 BDD  H82   H   HCH2  0   0.209  -1.2590   0.8595   0.1698
 BDD  H91   H   HCH2  0   0.212   0.8423   0.9049  -1.1910
 BDD  H92   H   HCH2  0   0.212   0.8777  -0.8462  -1.1959
 BDD  H101  H   HCH2  0   0.220  -1.3302  -0.8892  -2.3734
 BDD  H102  H   HCH2  0   0.220  -1.3678   0.8632  -2.3667
 BDD  H111  H   HCH2  0   0.236   0.7353   0.9170  -3.7270
 BDD  H112  H   HCH2  0   0.236   0.7738  -0.8411  -3.7347
 BDD  H121  H   HCH2  0   0.284  -1.4424  -0.8897  -4.9117
 BDD  H122  H   HCH2  0   0.284  -1.4780   0.8825  -4.9046

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
 BDD  O1   C1    single  1.413  0.020  1.413
 BDD  O1   HO1   single  0.850  0.020  0.980
 BDD  C1   C2    single  1.516  0.020  1.516
 BDD  C1   H11   single  0.970  0.020  1.090
 BDD  C1   H12   single  0.970  0.020  1.090
 BDD  C2   C3    single  1.524  0.020  1.524
 BDD  C2   H21   single  0.970  0.020  1.090
 BDD  C2   H22   single  0.970  0.020  1.090
 BDD  C3   C4    single  1.524  0.020  1.524
 BDD  C3   H31   single  0.970  0.020  1.090
 BDD  C3   H32   single  0.970  0.020  1.090
 BDD  C4   C5    single  1.524  0.020  1.524
 BDD  C4   H41   single  0.970  0.020  1.090
 BDD  C4   H42   single  0.970  0.020  1.090
 BDD  C5   C6    single  1.524  0.020  1.524
 BDD  C5   H51   single  0.970  0.020  1.090
 BDD  C5   H52   single  0.970  0.020  1.090
 BDD  C6   C7    single  1.524  0.020  1.524
 BDD  C6   H61   single  0.970  0.020  1.090
 BDD  C6   H62   single  0.970  0.020  1.090
 BDD  C7   C8    single  1.524  0.020  1.524
 BDD  C7   H71   single  0.970  0.020  1.090
 BDD  C7   H72   single  0.970  0.020  1.090
 BDD  C8   C9    single  1.524  0.020  1.524
 BDD  C8   H81   single  0.970  0.020  1.090
 BDD  C8   H82   single  0.970  0.020  1.090
 BDD  C9   C10   single  1.524  0.020  1.524
 BDD  C9   H91   single  0.970  0.020  1.090
 BDD  C9   H92   single  0.970  0.020  1.090
 BDD  C10  C11   single  1.528  0.020  1.528
 BDD  C10  H101  single  0.970  0.020  1.090
 BDD  C10  H102  single  0.970  0.020  1.090
 BDD  C11  C12   single  1.513  0.020  1.513
 BDD  C11  H111  single  0.970  0.020  1.090
 BDD  C11  H112  single  0.970  0.020  1.090
 BDD  C12  BR    single  1.974  0.020  1.974
 BDD  C12  H121  single  0.970  0.020  1.090
 BDD  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
 BDD  HO1   O1   C1    108.20  3.000
 BDD  H12   C1   H11   106.62  3.000
 BDD  H12   C1   C2    109.13  3.000
 BDD  H11   C1   C2    109.13  3.000
 BDD  H12   C1   O1    111.33  3.000
 BDD  H11   C1   O1    111.34  3.000
 BDD  C2    C1   O1    109.23  3.000
 BDD  H22   C2   H21   106.77  3.000
 BDD  H22   C2   C3    109.54  3.000
 BDD  H21   C2   C3    109.54  3.000
 BDD  H22   C2   C1    109.40  3.000
 BDD  H21   C2   C1    109.44  3.000
 BDD  C3    C2   C1    112.00  3.000
 BDD  H32   C3   H31   106.07  3.000
 BDD  H32   C3   C4    109.22  3.000
 BDD  H31   C3   C4    109.20  3.000
 BDD  H32   C3   C2    109.53  3.000
 BDD  H31   C3   C2    109.51  3.000
 BDD  C4    C3   C2    113.06  3.000
 BDD  H42   C4   H41   106.03  3.000
 BDD  H42   C4   C5    109.42  3.000
 BDD  H41   C4   C5    109.39  3.000
 BDD  H42   C4   C3    109.34  3.000
 BDD  H41   C4   C3    109.34  3.000
 BDD  C5    C4   C3    113.08  3.000
 BDD  H52   C5   H51   106.00  3.000
 BDD  H52   C5   C6    109.32  3.000
 BDD  H51   C5   C6    109.31  3.000
 BDD  H52   C5   C4    109.36  3.000
 BDD  H51   C5   C4    109.35  3.000
 BDD  C6    C5   C4    113.24  3.000
 BDD  H62   C6   H61   106.00  3.000
 BDD  H62   C6   C7    109.34  3.000
 BDD  H61   C6   C7    109.37  3.000
 BDD  H62   C6   C5    109.32  3.000
 BDD  H61   C6   C5    109.33  3.000
 BDD  C7    C6   C5    113.22  3.000
 BDD  H72   C7   H71   106.00  3.000
 BDD  H72   C7   C8    109.32  3.000
 BDD  H71   C7   C8    109.35  3.000
 BDD  H72   C7   C6    109.38  3.000
 BDD  H71   C7   C6    109.35  3.000
 BDD  C8    C7   C6    113.18  3.000
 BDD  H82   C8   H81   106.04  3.000
 BDD  H82   C8   C9    109.34  3.000
 BDD  H81   C8   C9    109.37  3.000
 BDD  H82   C8   C7    109.31  3.000
 BDD  H81   C8   C7    109.34  3.000
 BDD  C9    C8   C7    113.19  3.000
 BDD  H92   C9   H91   106.15  3.000
 BDD  H92   C9   C10   109.33  3.000
 BDD  H91   C9   C10   109.34  3.000
 BDD  H92   C9   C8    109.45  3.000
 BDD  H91   C9   C8    109.43  3.000
 BDD  C10   C9   C8    112.91  3.000
 BDD  H102  C10  H101  106.30  3.000
 BDD  H102  C10  C11   109.56  3.000
 BDD  H101  C10  C11   109.58  3.000
 BDD  H102  C10  C9    109.36  3.000
 BDD  H101  C10  C9    109.39  3.000
 BDD  C11   C10  C9    112.46  3.000
 BDD  H112  C11  H111  107.11  3.000
 BDD  H112  C11  C12   110.11  3.000
 BDD  H111  C11  C12   110.06  3.000
 BDD  H112  C11  C10   109.60  3.000
 BDD  H111  C11  C10   109.55  3.000
 BDD  C12   C11  C10   110.34  3.000
 BDD  H122  C12  H121  108.89  3.000
 BDD  H122  C12  BR    106.08  3.000
 BDD  H121  C12  BR    106.09  3.000
 BDD  H122  C12  C11   111.83  3.000
 BDD  H121  C12  C11   111.86  3.000
 BDD  BR    C12  C11   111.76  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
 BDD  Var_01  C3   C2   C1   O1    179.97  30.0  3
 BDD  Var_02  C4   C3   C2   C1    179.94  30.0  3
 BDD  Var_03  C5   C4   C3   C2    179.91  30.0  3
 BDD  Var_04  C6   C5   C4   C3   -179.85  30.0  3
 BDD  Var_05  C7   C6   C5   C4    179.85  30.0  3
 BDD  Var_06  C8   C7   C6   C5    179.91  30.0  3
 BDD  Var_07  C9   C8   C7   C6    179.37  30.0  3
 BDD  Var_08  C10  C9   C8   C7    179.94  30.0  3
 BDD  Var_09  C11  C10  C9   C8    179.88  30.0  3
 BDD  Var_10  C12  C11  C10  C9   -179.94  30.0  3
 BDD  Var_11  BR   C12  C11  C10  -179.96  30.0  3

