# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:46:31 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 1-methyl-4-(propan-2-yl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(C)cc1
#
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
 MML  MML  1-methyl-4-(propan-2-yl)benzene  ligand  24  10  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MML
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
 MML  C1   C  CH3   0  -0.723   3.6577  -0.2450   0.0089
 MML  C2   C  CR6   0   0.078   2.1661  -0.0745  -0.0164
 MML  C3   C  CR16  0  -0.286   1.5800   1.1866  -0.0260
 MML  C4   C  CR16  0  -0.319   0.1976   1.3367  -0.0266
 MML  C5   C  CR6   0   0.156  -0.6482   0.2331  -0.0202
 MML  C6   C  CH1   0  -0.322  -2.1499   0.4002  -0.0108
 MML  C7   C  CH3   0  -0.646  -2.7995  -0.2376  -1.2380
 MML  C8   C  CH3   0  -0.645  -2.7593  -0.1479   1.2798
 MML  C9   C  CR16  0  -0.301  -0.0589  -1.0318  -0.0140
 MML  C10  C  CR16  0  -0.279   1.3186  -1.1827  -0.0132
 MML  H1   H  HCH3  0   0.245   4.0044  -0.5339   1.0032
 MML  H1A  H  HCH3  0   0.242   3.9833  -1.0239  -0.6812
 MML  H1B  H  HCH3  0   0.242   4.1704   0.6778  -0.2601
 MML  H3   H  HCR6  0   0.242   2.2107   2.0683  -0.0340
 MML  H4   H  HCR6  0   0.241  -0.2257   2.3352  -0.0354
 MML  H6   H  HCH1  0   0.236  -2.3573   1.4745  -0.0465
 MML  H7   H  HCH3  0   0.218  -2.6505  -1.3190  -1.2540
 MML  H7A  H  HCH3  0   0.229  -3.8758  -0.0572  -1.2410
 MML  H7B  H  HCH3  0   0.230  -2.3881   0.1686  -2.1628
 MML  H8   H  HCH3  0   0.228  -3.8366   0.0256   1.3035
 MML  H8A  H  HCH3  0   0.219  -2.5988  -1.2242   1.3689
 MML  H8B  H  HCH3  0   0.230  -2.3220   0.3274   2.1584
 MML  H9   H  HCR6  0   0.242  -0.6837  -1.9181  -0.0126
 MML  H10  H  HCR6  0   0.241   1.7432  -2.1805  -0.0109

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
 MML  C1   C2   single    1.501  0.020  1.501
 MML  C2   C3   aromatic  1.391  0.020  1.391
 MML  C2   C10  aromatic  1.395  0.020  1.395
 MML  C3   C4   aromatic  1.391  0.020  1.391
 MML  C4   C5   aromatic  1.390  0.020  1.390
 MML  C5   C6   single    1.511  0.020  1.511
 MML  C5   C9   aromatic  1.396  0.020  1.396
 MML  C6   C7   single    1.528  0.020  1.528
 MML  C6   C8   single    1.529  0.020  1.529
 MML  C9   C10  aromatic  1.386  0.020  1.386
 MML  C1   H1   single    0.970  0.020  1.090
 MML  C1   H1A  single    0.970  0.020  1.090
 MML  C1   H1B  single    0.970  0.020  1.090
 MML  C3   H3   single    0.930  0.020  1.080
 MML  C4   H4   single    0.930  0.020  1.080
 MML  C6   H6   single    0.970  0.020  1.090
 MML  C7   H7   single    0.970  0.020  1.090
 MML  C7   H7A  single    0.970  0.020  1.090
 MML  C7   H7B  single    0.970  0.020  1.090
 MML  C8   H8   single    0.970  0.020  1.090
 MML  C8   H8A  single    0.970  0.020  1.090
 MML  C8   H8B  single    0.970  0.020  1.090
 MML  C9   H9   single    0.930  0.020  1.080
 MML  C10  H10  single    0.930  0.020  1.080

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
 MML  H1B  C1   H1A  107.95  3.000
 MML  H1B  C1   H1   107.43  3.000
 MML  H1A  C1   H1   107.01  3.000
 MML  H1B  C1   C2   111.54  3.000
 MML  H1A  C1   C2   111.54  3.000
 MML  H1   C1   C2   111.15  3.000
 MML  C10  C2   C3   117.66  3.000
 MML  C10  C2   C1   120.88  3.000
 MML  C3   C2   C1   121.45  3.000
 MML  H3   C3   C4   119.37  3.000
 MML  H3   C3   C2   119.50  3.000
 MML  C4   C3   C2   121.13  3.000
 MML  H4   C4   C5   119.56  3.000
 MML  H4   C4   C3   119.18  3.000
 MML  C5   C4   C3   121.27  3.000
 MML  C9   C5   C6   121.32  3.000
 MML  C9   C5   C4   117.56  3.000
 MML  C6   C5   C4   121.12  3.000
 MML  H6   C6   C8   107.68  3.000
 MML  H6   C6   C7   107.63  3.000
 MML  C8   C6   C7   111.03  3.000
 MML  H6   C6   C5   107.26  3.000
 MML  C8   C6   C5   111.21  3.000
 MML  C7   C6   C5   111.80  3.000
 MML  H7B  C7   H7A  107.95  3.000
 MML  H7B  C7   H7   107.76  3.000
 MML  H7A  C7   H7   107.35  3.000
 MML  H7B  C7   C6   111.42  3.000
 MML  H7A  C7   C6   110.64  3.000
 MML  H7   C7   C6   111.54  3.000
 MML  H8B  C8   H8A  107.75  3.000
 MML  H8B  C8   H8   108.00  3.000
 MML  H8A  C8   H8   107.46  3.000
 MML  H8B  C8   C6   111.35  3.000
 MML  H8A  C8   C6   111.33  3.000
 MML  H8   C8   C6   110.79  3.000
 MML  H9   C9   C10  118.93  3.000
 MML  H9   C9   C5   119.84  3.000
 MML  C10  C9   C5   121.23  3.000
 MML  H10  C10  C9   119.31  3.000
 MML  H10  C10  C2   119.54  3.000
 MML  C9   C10  C2   121.16  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
 MML  CONST_01  C5   C4   C3   C2    0.00   0.0  0
 MML  CONST_02  C5   C9   C10  C2    0.00   0.0  0
 MML  CONST_03  C9   C10  C2   C3    0.00   0.0  0
 MML  CONST_04  C9   C5   C4   C3    0.00   0.0  0
 MML  CONST_05  C10  C2   C3   C4    0.00   0.0  0
 MML  CONST_06  C10  C9   C5   C4    0.00   0.0  0
 MML  CONST_07  C4   C3   C2   C1  180.00   0.0  0
 MML  CONST_08  C9   C10  C2   C1  180.00   0.0  0
 MML  CONST_09  C6   C5   C4   C3  180.00   0.0  0
 MML  CONST_10  C10  C9   C5   C6  180.00   0.0  0
 MML  CONST_11  H4   C4   C3   C2  180.00   0.0  0
 MML  CONST_12  H9   C9   C10  C2  180.00   0.0  0
 MML  CONST_13  H10  C10  C2   C3  180.00   0.0  0
 MML  CONST_14  H3   C3   C4   C5  180.00   0.0  0
 MML  Var_01    C7   C6   C5   C4  119.74  30.0  2
 MML  Var_02    H1   C1   C2   C3  103.94  30.0  2
 MML  Var_03    H7   C7   C6   C5   63.78  30.0  3
 MML  Var_04    H8   C8   C6   C5  176.89  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
 MML  plan-1  C1   0.020
 MML  plan-1  C2   0.020
 MML  plan-1  C3   0.020
 MML  plan-1  C4   0.020
 MML  plan-1  C5   0.020
 MML  plan-1  C6   0.020
 MML  plan-1  C9   0.020
 MML  plan-1  C10  0.020
 MML  plan-1  H3   0.020
 MML  plan-1  H4   0.020
 MML  plan-1  H9   0.020
 MML  plan-1  H10  0.020

