# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:14:51 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Br)C(=O)Nc1ccc(C[C@H](N)C(O)=O)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
 2L7  2L7  4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine  ligand  36  19  .  2022-07-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2L7
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
 2L7  N01  N   NH2   0  -0.767  -4.4564   1.6385  -0.9174
 2L7  C02  C   CH1   0  -0.198  -4.8856   0.3336  -0.4868
 2L7  C03  C   CH2   0  -0.539  -4.2336  -0.0304   0.8611
 2L7  C04  C   CR6   0   0.152  -2.7387  -0.1144   0.7613
 2L7  C05  C   CR16  0  -0.302  -2.1233  -1.2864   0.3346
 2L7  C06  C   CR16  0  -0.283  -0.7447  -1.3955   0.2240
 2L7  C07  C   CR6   0   0.345   0.0592  -0.3037   0.5456
 2L7  N08  N   NH1   0  -0.734   1.4626  -0.3343   0.5087
 2L7  C09  C   C     0   0.613   2.2463  -1.0747  -0.3081
 2L7  C10  C   CT    0  -0.331   3.7596  -0.8685  -0.1300
 2L7  C11  C   CH3   0  -0.619   4.5477  -1.8009  -1.0277
 2L7  BR1  BR  BR    0  -0.103   4.1332   1.0037  -0.7245
 2L7  C13  C   CH3   0  -0.630   4.1948  -1.0114   1.3198
 2L7  O14  O   O     0  -0.442   1.8204  -1.8804  -1.1103
 2L7  C15  C   CR16  0  -0.326  -0.5452   0.8762   0.9773
 2L7  C16  C   CR16  0  -0.297  -1.9228   0.9657   1.0812
 2L7  C17  C   C     0   0.516  -6.3971   0.1976  -0.3502
 2L7  O18  O   OH1   0  -0.593  -6.7837  -1.0725  -0.3240
 2L7  O19  O   O     0  -0.438  -7.1609   1.1257  -0.2594
 2L7  H1   H   HNH2  0   0.355  -4.8287   1.8468  -1.8348
 2L7  H2   H   HNH2  0   0.344  -4.8154   2.3513  -0.2940
 2L7  H4   H   HCH1  0   0.278  -4.5573  -0.4008  -1.2292
 2L7  H5   H   HCH2  0   0.259  -4.5177   0.7214   1.6032
 2L7  H6   H   HCH2  0   0.268  -4.6291  -0.9855   1.2115
 2L7  H7   H   HCR6  0   0.250  -2.7316  -2.1500   0.0907
 2L7  H8   H   HCR6  0   0.270  -0.3157  -2.3333  -0.0915
 2L7  H9   H   HNH1  0   0.411   1.9116   0.3780   1.0648
 2L7  H10  H   HCH3  0   0.256   4.2926  -1.6917  -2.0791
 2L7  H11  H   HCH3  0   0.253   5.6151  -1.6230  -0.9067
 2L7  H12  H   HCH3  0   0.253   4.3485  -2.8331  -0.7355
 2L7  H13  H   HCH3  0   0.262   3.9511  -2.0204   1.6599
 2L7  H14  H   HCH3  0   0.265   5.2725  -0.8817   1.4080
 2L7  H15  H   HCH3  0   0.254   3.7160  -0.3072   1.9979
 2L7  H16  H   HCR6  0   0.268   0.0676   1.7322   1.2349
 2L7  H17  H   HCR6  0   0.248  -2.3654   1.8926   1.4233
 2L7  H18  H   HOH1  0   0.482  -7.7444  -1.1288  -0.2077

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
 2L7  C13  C10  single    1.520  0.020  1.520
 2L7  C11  C10  single    1.515  0.020  1.515
 2L7  C10  C09  single    1.538  0.020  1.538
 2L7  C10  BR1  single    1.999  0.020  1.999
 2L7  C09  N08  single    1.353  0.020  1.353
 2L7  C09  O14  double    1.214  0.020  1.214
 2L7  N08  C07  single    1.404  0.020  1.404
 2L7  C06  C07  aromatic  1.393  0.020  1.393
 2L7  C06  C05  aromatic  1.387  0.020  1.387
 2L7  C07  C15  aromatic  1.394  0.020  1.394
 2L7  C05  C04  aromatic  1.391  0.020  1.391
 2L7  N01  C02  single    1.440  0.020  1.440
 2L7  C15  C16  aromatic  1.384  0.020  1.384
 2L7  C04  C16  aromatic  1.391  0.020  1.391
 2L7  C04  C03  single    1.501  0.020  1.501
 2L7  C03  C02  single    1.541  0.020  1.541
 2L7  C02  C17  single    1.524  0.020  1.524
 2L7  O19  C17  double    1.205  0.020  1.205
 2L7  C17  O18  single    1.328  0.020  1.328
 2L7  N01  H1   single    0.890  0.020  1.040
 2L7  N01  H2   single    0.890  0.020  1.040
 2L7  C02  H4   single    0.970  0.020  1.090
 2L7  C03  H5   single    0.970  0.020  1.090
 2L7  C03  H6   single    0.970  0.020  1.090
 2L7  C05  H7   single    0.930  0.020  1.080
 2L7  C06  H8   single    0.930  0.020  1.080
 2L7  N08  H9   single    0.860  0.020  1.020
 2L7  C11  H10  single    0.970  0.020  1.090
 2L7  C11  H11  single    0.970  0.020  1.090
 2L7  C11  H12  single    0.970  0.020  1.090
 2L7  C13  H13  single    0.970  0.020  1.090
 2L7  C13  H14  single    0.970  0.020  1.090
 2L7  C13  H15  single    0.970  0.020  1.090
 2L7  C15  H16  single    0.930  0.020  1.080
 2L7  C16  H17  single    0.930  0.020  1.080
 2L7  O18  H18  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
 2L7  H2   N01  H1   106.43  3.000
 2L7  H2   N01  C02  110.38  3.000
 2L7  H1   N01  C02  110.37  3.000
 2L7  H4   C02  C17  107.36  3.000
 2L7  H4   C02  C03  107.93  3.000
 2L7  C17  C02  C03  108.68  3.000
 2L7  H4   C02  N01  108.41  3.000
 2L7  C17  C02  N01  113.79  3.000
 2L7  C03  C02  N01  110.46  3.000
 2L7  H6   C03  H5   106.83  3.000
 2L7  H6   C03  C04  109.47  3.000
 2L7  H5   C03  C04  110.02  3.000
 2L7  H6   C03  C02  109.52  3.000
 2L7  H5   C03  C02  108.73  3.000
 2L7  C04  C03  C02  112.12  3.000
 2L7  C16  C04  C05  117.73  3.000
 2L7  C16  C04  C03  121.71  3.000
 2L7  C05  C04  C03  120.56  3.000
 2L7  H7   C05  C06  118.49  3.000
 2L7  H7   C05  C04  119.47  3.000
 2L7  C06  C05  C04  122.04  3.000
 2L7  H8   C06  C07  121.29  3.000
 2L7  H8   C06  C05  119.15  3.000
 2L7  C07  C06  C05  119.55  3.000
 2L7  C15  C07  N08  117.38  3.000
 2L7  C15  C07  C06  118.98  3.000
 2L7  N08  C07  C06  123.60  3.000
 2L7  H9   N08  C09  117.47  3.000
 2L7  H9   N08  C07  114.51  3.000
 2L7  C09  N08  C07  127.37  3.000
 2L7  O14  C09  C10  120.72  3.000
 2L7  O14  C09  N08  123.98  3.000
 2L7  C10  C09  N08  115.27  3.000
 2L7  C13  C10  BR1  108.54  3.000
 2L7  BR1  C10  C11  107.63  3.000
 2L7  C13  C10  C11  110.99  3.000
 2L7  BR1  C10  C09  105.96  3.000
 2L7  C11  C10  C09  111.14  3.000
 2L7  C13  C10  C09  112.31  3.000
 2L7  H12  C11  H11  107.69  3.000
 2L7  H12  C11  H10  108.12  3.000
 2L7  H11  C11  H10  108.72  3.000
 2L7  H12  C11  C10  109.18  3.000
 2L7  H11  C11  C10  110.09  3.000
 2L7  H10  C11  C10  112.89  3.000
 2L7  H15  C13  H14  107.93  3.000
 2L7  H15  C13  H13  107.78  3.000
 2L7  H14  C13  H13  107.79  3.000
 2L7  H15  C13  C10  114.03  3.000
 2L7  H14  C13  C10  110.45  3.000
 2L7  H13  C13  C10  108.65  3.000
 2L7  H16  C15  C16  119.59  3.000
 2L7  H16  C15  C07  119.79  3.000
 2L7  C16  C15  C07  120.62  3.000
 2L7  H17  C16  C15  119.07  3.000
 2L7  H17  C16  C04  119.84  3.000
 2L7  C15  C16  C04  121.09  3.000
 2L7  O19  C17  O18  123.39  3.000
 2L7  O18  C17  C02  112.09  3.000
 2L7  O19  C17  C02  124.51  3.000
 2L7  H18  O18  C17  110.27  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
 2L7  CONST_01  C07  C06  C05  C04    0.00   0.0  0
 2L7  CONST_02  C07  C15  C16  C04    0.00   0.0  0
 2L7  CONST_03  C15  C07  C06  C05    0.00   0.0  0
 2L7  CONST_04  C15  C16  C04  C05    0.00   0.0  0
 2L7  CONST_05  C16  C15  C07  C06    0.00   0.0  0
 2L7  CONST_06  C16  C04  C05  C06    0.00   0.0  0
 2L7  CONST_07  C06  C05  C04  C03  180.00   0.0  0
 2L7  CONST_08  C15  C16  C04  C03  180.00   0.0  0
 2L7  CONST_09  N08  C07  C06  C05  180.00   0.0  0
 2L7  CONST_10  C16  C15  C07  N08  180.00   0.0  0
 2L7  CONST_11  H8   C06  C05  C04  180.00   0.0  0
 2L7  CONST_12  H16  C15  C16  C04  180.00   0.0  0
 2L7  CONST_13  H17  C16  C04  C05  180.00   0.0  0
 2L7  CONST_14  H7   C05  C06  C07  180.00   0.0  0
 2L7  CONST_18  C10  C09  N08  C07  180.00   0.0  0
 2L7  CONST_19  O14  C09  N08  C07    0.00   0.0  0
 2L7  CONST_20  H18  O18  C17  C02  180.00   0.0  0
 2L7  Var_01    C05  C04  C03  C02  -84.71  30.0  2
 2L7  Var_02    C13  C10  C09  N08   51.52  30.0  2
 2L7  Var_03    H13  C13  C10  C09   60.71  30.0  3
 2L7  Var_04    H10  C11  C10  C09   56.86  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
 2L7  chir_01  C02  N01  C03  C17  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
 2L7  plan-1  C03  0.020
 2L7  plan-1  C04  0.020
 2L7  plan-1  C05  0.020
 2L7  plan-1  C06  0.020
 2L7  plan-1  C07  0.020
 2L7  plan-1  N08  0.020
 2L7  plan-1  C15  0.020
 2L7  plan-1  C16  0.020
 2L7  plan-1  H7   0.020
 2L7  plan-1  H8   0.020
 2L7  plan-1  H16  0.020
 2L7  plan-1  H17  0.020
 2L7  plan-2  C07  0.020
 2L7  plan-2  N08  0.020
 2L7  plan-2  C09  0.020
 2L7  plan-2  C10  0.020
 2L7  plan-2  O14  0.020
 2L7  plan-2  H9   0.020
 2L7  plan-3  C02  0.020
 2L7  plan-3  C17  0.020
 2L7  plan-3  O18  0.020
 2L7  plan-3  O19  0.020
 2L7  plan-3  H18  0.020

