# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:54:08 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-[(methylamino)methyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccc(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
 RBJ  RBJ  4-[(methylamino)methyl]phenol  ligand  21  10  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RBJ
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
 RBJ  C4   C  CR16  0  -0.327  24.9487  -0.8036  59.9835
 RBJ  C5   C  CR6   0   0.339  25.7925   0.3021  60.0400
 RBJ  C6   C  CR16  0  -0.372  25.3550   1.4638  60.6730
 RBJ  C7   C  CR16  0  -0.287  24.0877   1.5091  61.2340
 RBJ  O    O  OH1   0  -0.635  27.0127   0.1948  59.4734
 RBJ  C3   C  CR16  0  -0.285  23.6850  -0.7373  60.5511
 RBJ  C2   C  CR6   0   0.086  23.2291   0.4140  61.1867
 RBJ  C1   C  CH2   0  -0.390  21.8333   0.5062  61.7587
 RBJ  N    N  NH1   0  -0.576  20.8799   1.2671  60.9679
 RBJ  C    C  CH3   0  -0.518  20.6799   0.7500  59.6297
 RBJ  H1   H  HCR6  0   0.259  25.2837  -1.7095  59.4934
 RBJ  H2   H  HCR6  0   0.267  26.0028   2.3317  60.7307
 RBJ  H3   H  HCR6  0   0.251  23.7672   2.4223  61.7240
 RBJ  H4   H  HOH1  0   0.473  27.4981   1.0226  59.5601
 RBJ  H5   H  HCR6  0   0.249  23.0403  -1.6075  60.4978
 RBJ  H6   H  HCH2  0   0.242  21.8750   0.9604  62.7521
 RBJ  H7   H  HCH2  0   0.233  21.4315  -0.5025  61.8954
 RBJ  H8   H  HNH1  0   0.344  21.1830   2.2316  60.9146
 RBJ  H10  H  HCH3  0   0.231  19.9273   1.3496  59.1169
 RBJ  H11  H  HCH3  0   0.199  21.5790   0.7325  59.0010
 RBJ  H12  H  HCH3  0   0.219  20.3021  -0.2734  59.6861

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
 RBJ  O   C5   single    1.350  0.020  1.350
 RBJ  C   N    single    1.448  0.020  1.448
 RBJ  C4  C5   aromatic  1.392  0.020  1.392
 RBJ  C4  C3   aromatic  1.387  0.020  1.387
 RBJ  C5  C6   aromatic  1.393  0.020  1.393
 RBJ  C3  C2   aromatic  1.392  0.020  1.392
 RBJ  C6  C7   aromatic  1.387  0.020  1.387
 RBJ  N   C1   single    1.454  0.020  1.454
 RBJ  C2  C7   aromatic  1.392  0.020  1.392
 RBJ  C2  C1   single    1.511  0.020  1.511
 RBJ  C4  H1   single    0.930  0.020  1.080
 RBJ  C6  H2   single    0.930  0.020  1.080
 RBJ  C7  H3   single    0.930  0.020  1.080
 RBJ  O   H4   single    0.850  0.020  0.980
 RBJ  C3  H5   single    0.930  0.020  1.080
 RBJ  C1  H6   single    0.970  0.020  1.090
 RBJ  C1  H7   single    0.970  0.020  1.090
 RBJ  N   H8   single    0.890  0.020  1.040
 RBJ  C   H10  single    0.970  0.020  1.090
 RBJ  C   H11  single    0.970  0.020  1.090
 RBJ  C   H12  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
 RBJ  H1   C4  C3   120.47  3.000
 RBJ  H1   C4  C5   119.68  3.000
 RBJ  C3   C4  C5   119.85  3.000
 RBJ  O    C5  C6   122.74  3.000
 RBJ  C6   C5  C4   119.37  3.000
 RBJ  O    C5  C4   117.89  3.000
 RBJ  H2   C6  C7   119.88  3.000
 RBJ  H2   C6  C5   120.25  3.000
 RBJ  C7   C6  C5   119.86  3.000
 RBJ  H3   C7  C2   119.69  3.000
 RBJ  H3   C7  C6   118.71  3.000
 RBJ  C2   C7  C6   121.61  3.000
 RBJ  H4   O   C5   110.45  3.000
 RBJ  H5   C3  C2   119.45  3.000
 RBJ  H5   C3  C4   118.90  3.000
 RBJ  C2   C3  C4   121.66  3.000
 RBJ  C1   C2  C3   121.72  3.000
 RBJ  C1   C2  C7   120.58  3.000
 RBJ  C3   C2  C7   117.66  3.000
 RBJ  H7   C1  H6   106.47  3.000
 RBJ  H7   C1  N    108.03  3.000
 RBJ  H6   C1  N    107.57  3.000
 RBJ  H7   C1  C2   109.28  3.000
 RBJ  H6   C1  C2   109.52  3.000
 RBJ  N    C1  C2   115.58  3.000
 RBJ  H8   N   C    109.44  3.000
 RBJ  H8   N   C1   109.32  3.000
 RBJ  C    N   C1   113.97  3.000
 RBJ  H12  C   H11  107.34  3.000
 RBJ  H12  C   H10  107.50  3.000
 RBJ  H11  C   H10  107.75  3.000
 RBJ  H12  C   N    109.54  3.000
 RBJ  H11  C   N    114.95  3.000
 RBJ  H10  C   N    109.48  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
 RBJ  CONST_01  C7   C6  C5  C4    0.00   0.0  0
 RBJ  CONST_02  C7   C2  C3  C4    0.00   0.0  0
 RBJ  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 RBJ  CONST_04  C2   C7  C6  C5    0.00   0.0  0
 RBJ  CONST_05  C3   C4  C5  C6    0.00   0.0  0
 RBJ  CONST_06  C3   C2  C7  C6    0.00   0.0  0
 RBJ  CONST_07  C1   C2  C3  C4  180.00   0.0  0
 RBJ  CONST_08  C1   C2  C7  C6  180.00   0.0  0
 RBJ  CONST_09  O    C5  C6  C7  180.00   0.0  0
 RBJ  CONST_10  C3   C4  C5  O   180.00   0.0  0
 RBJ  CONST_11  H2   C6  C5  C4  180.00   0.0  0
 RBJ  CONST_12  H5   C3  C4  C5  180.00   0.0  0
 RBJ  CONST_13  H3   C7  C6  C5  180.00   0.0  0
 RBJ  CONST_14  H1   C4  C5  C6  180.00   0.0  0
 RBJ  Var_01    N    C1  C2  C7   74.43  30.0  2
 RBJ  Var_02    C    N   C1  C2   59.42  30.0  1
 RBJ  Var_03    H10  C   N   C1  177.88  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
 RBJ  plan-1  C4  0.020
 RBJ  plan-1  C5  0.020
 RBJ  plan-1  C6  0.020
 RBJ  plan-1  C7  0.020
 RBJ  plan-1  O   0.020
 RBJ  plan-1  C3  0.020
 RBJ  plan-1  C2  0.020
 RBJ  plan-1  C1  0.020
 RBJ  plan-1  H1  0.020
 RBJ  plan-1  H2  0.020
 RBJ  plan-1  H3  0.020
 RBJ  plan-1  H5  0.020

