# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:15:38 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 1-(1-methyl-1H-pyrrol-2-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cccc1CN
#
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
 278  278  1-(1-methyl-1H-pyrrol-2-yl)methanamine  ligand  18  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_278
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
 278  C1   C  CH3   0  -0.531   0.1210   2.0733  -0.0145
 278  N2   N  NR5   0  -0.441   0.5839   0.7048   0.0096
 278  C3   C  CR15  0  -0.082   1.8598   0.3216   0.2966
 278  C4   C  CR15  0  -0.355   1.9301  -1.0466   0.2197
 278  C5   C  CR15  0  -0.403   0.6355  -1.5034  -0.1276
 278  C6   C  CR5   0   0.333  -0.1780  -0.4008  -0.2523
 278  C7   C  CH2   0  -0.389  -1.6311  -0.3232  -0.5793
 278  N8   N  NH2   0  -0.793  -2.4612  -0.1697   0.6155
 278  H11  H  HCH3  0   0.253  -0.3385   2.3138  -0.9721
 278  H12  H  HCH3  0   0.248  -0.6014   2.2681   0.7784
 278  H13  H  HCH3  0   0.266   0.9684   2.7377   0.1298
 278  H3   H  HCR5  0   0.267   2.6184   1.0526   0.5274
 278  H4   H  HCR5  0   0.237   2.8105  -1.6461   0.3905
 278  H5   H  HCR5  0   0.237   0.3235  -2.5262  -0.2764
 278  H71  H  HCH2  0   0.214  -1.8012   0.4607  -1.3307
 278  H72  H  HCH2  0   0.247  -1.9090  -1.2632  -1.0583
 278  H81  H  HNH2  0   0.341  -2.2950   0.7370   1.0342
 278  H82  H  HNH2  0   0.351  -3.4332  -0.1538   0.3304

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
 278  C1  N2   single    1.445  0.020  1.445
 278  N2  C3   aromatic  1.363  0.020  1.363
 278  N2  C6   aromatic  1.368  0.020  1.368
 278  C3  C4   aromatic  1.372  0.020  1.372
 278  C4  C5   aromatic  1.416  0.020  1.416
 278  C5  C6   aromatic  1.376  0.020  1.376
 278  C6  C7   single    1.491  0.020  1.491
 278  C7  N8   single    1.463  0.020  1.463
 278  C1  H11  single    0.970  0.020  1.090
 278  C1  H12  single    0.970  0.020  1.090
 278  C1  H13  single    0.970  0.020  1.090
 278  C3  H3   single    0.930  0.020  1.080
 278  C4  H4   single    0.930  0.020  1.080
 278  C5  H5   single    0.930  0.020  1.080
 278  C7  H71  single    0.970  0.020  1.090
 278  C7  H72  single    0.970  0.020  1.090
 278  N8  H81  single    0.890  0.020  1.040
 278  N8  H82  single    0.890  0.020  1.040

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
 278  H13  C1  H12  108.12  3.000
 278  H13  C1  H11  108.11  3.000
 278  H12  C1  H11  108.70  3.000
 278  H13  C1  N2   109.09  3.000
 278  H12  C1  N2   111.68  3.000
 278  H11  C1  N2   111.03  3.000
 278  C6   N2  C3   109.54  3.000
 278  C6   N2  C1   125.72  3.000
 278  C3   N2  C1   124.74  3.000
 278  H3   C3  C4   130.68  3.000
 278  H3   C3  N2   120.87  3.000
 278  C4   C3  N2   108.45  3.000
 278  H4   C4  C5   127.27  3.000
 278  H4   C4  C3   125.95  3.000
 278  C5   C4  C3   106.77  3.000
 278  H5   C5  C6   125.16  3.000
 278  H5   C5  C4   127.13  3.000
 278  C6   C5  C4   107.71  3.000
 278  C7   C6  C5   129.61  3.000
 278  C7   C6  N2   122.86  3.000
 278  C5   C6  N2   107.52  3.000
 278  H72  C7  H71  105.95  3.000
 278  H72  C7  N8   107.72  3.000
 278  H71  C7  N8   113.31  3.000
 278  H72  C7  C6   107.43  3.000
 278  H71  C7  C6   109.75  3.000
 278  N8   C7  C6   112.29  3.000
 278  H82  N8  H81  105.05  3.000
 278  H82  N8  C7   108.44  3.000
 278  H81  N8  C7   109.79  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
 278  CONST_01  C5   C4  C3  N2    0.00   0.0  0
 278  CONST_02  C4   C5  C6  N2    0.00   0.0  0
 278  CONST_03  C5   C6  N2  C3    0.00   0.0  0
 278  CONST_04  C6   C5  C4  C3    0.00   0.0  0
 278  CONST_05  C6   N2  C3  C4    0.00   0.0  0
 278  CONST_06  C4   C3  N2  C1  180.00   0.0  0
 278  CONST_07  C5   C6  N2  C1  180.00   0.0  0
 278  CONST_08  C7   C6  N2  C3  180.00   0.0  0
 278  CONST_09  C7   C6  C5  C4  180.00   0.0  0
 278  CONST_10  H4   C4  C3  N2  180.00   0.0  0
 278  CONST_11  H5   C5  C6  N2  180.00   0.0  0
 278  CONST_12  H3   C3  C4  C5  180.00   0.0  0
 278  Var_01    N8   C7  C6  N2  -80.31  30.0  2
 278  Var_02    H11  C1  N2  C3  124.80  30.0  2
 278  Var_03    H81  N8  C7  C6   67.56  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
 278  plan-1  C1  0.020
 278  plan-1  N2  0.020
 278  plan-1  C3  0.020
 278  plan-1  C4  0.020
 278  plan-1  C5  0.020
 278  plan-1  C6  0.020
 278  plan-1  C7  0.020
 278  plan-1  H3  0.020
 278  plan-1  H4  0.020
 278  plan-1  H5  0.020

