# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:30:46 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(c1)n2cccc2
#
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
 SW2  SW2  1-[3-(1H-pyrrol-1-yl)phenyl]methanamine  ligand  25  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SW2
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
 SW2  C1    C  CH2   0  -0.348  -3.0517   1.1450  -0.5739
 SW2  N1    N  NH2   0  -0.792  -4.1437   1.1255   0.3839
 SW2  C2    C  CR6   0   0.115  -1.9673   0.1676  -0.1969
 SW2  N2    N  NR5   0  -0.531   1.7276   0.0476  -0.0277
 SW2  C3    C  CR16  0  -0.296  -2.2823  -1.1290   0.2051
 SW2  C4    C  CR16  0  -0.234  -1.2730  -2.0287   0.5098
 SW2  C5    C  CR16  0  -0.330   0.0610  -1.6510   0.4412
 SW2  C6    C  CR6   0   0.397   0.3808  -0.3592   0.0420
 SW2  C7    C  CR15  0  -0.065   2.7795  -0.7451  -0.4044
 SW2  C8    C  CR15  0  -0.366   3.9244   0.0015  -0.3386
 SW2  C9    C  CR15  0  -0.363   3.5547   1.3009   0.1004
 SW2  C10   C  CR15  0  -0.066   2.1981   1.2975   0.2797
 SW2  C11   C  CR16  0  -0.382  -0.6319   0.5401  -0.2803
 SW2  H1    H  HCH2  0   0.242  -3.4561   0.8561  -1.5482
 SW2  H1A   H  HCH2  0   0.217  -2.6001   2.1354  -0.7171
 SW2  HN1   H  HNH2  0   0.344  -3.8392   1.5483   1.2517
 SW2  HN1A  H  HNH2  0   0.353  -4.9002   1.7032   0.0411
 SW2  H3    H  HCR6  0   0.250  -3.3192  -1.4286   0.2831
 SW2  H4    H  HCR6  0   0.260  -1.5232  -3.0344   0.8216
 SW2  H5    H  HCR6  0   0.272   0.8390  -2.3514   0.7162
 SW2  H7    H  HCR5  0   0.282   2.6260  -1.7644  -0.7188
 SW2  H8    H  HCR5  0   0.246   4.9158  -0.3433  -0.5858
 SW2  H9    H  HCR5  0   0.246   4.2115   2.1383   0.2754
 SW2  H10   H  HCR5  0   0.281   1.5373   2.0721   0.6330
 SW2  H11   H  HCR6  0   0.267  -0.3768   1.5393  -0.6125

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
 SW2  C1   N1    single    1.453  0.020  1.453
 SW2  C1   C2    single    1.508  0.020  1.508
 SW2  C2   C3    aromatic  1.394  0.020  1.394
 SW2  C2   C11   aromatic  1.389  0.020  1.389
 SW2  N2   C6    single    1.409  0.020  1.409
 SW2  N2   C7    aromatic  1.370  0.020  1.370
 SW2  N2   C10   aromatic  1.370  0.020  1.370
 SW2  C3   C4    aromatic  1.386  0.020  1.386
 SW2  C4   C5    aromatic  1.388  0.020  1.388
 SW2  C5   C6    aromatic  1.389  0.020  1.389
 SW2  C6   C11   aromatic  1.392  0.020  1.392
 SW2  C7   C8    aromatic  1.368  0.020  1.368
 SW2  C8   C9    aromatic  1.420  0.020  1.420
 SW2  C9   C10   aromatic  1.368  0.020  1.368
 SW2  C1   H1    single    0.970  0.020  1.090
 SW2  C1   H1A   single    0.970  0.020  1.090
 SW2  N1   HN1   single    0.890  0.020  1.040
 SW2  N1   HN1A  single    0.890  0.020  1.040
 SW2  C3   H3    single    0.930  0.020  1.080
 SW2  C4   H4    single    0.930  0.020  1.080
 SW2  C5   H5    single    0.930  0.020  1.080
 SW2  C7   H7    single    0.930  0.020  1.080
 SW2  C8   H8    single    0.930  0.020  1.080
 SW2  C9   H9    single    0.930  0.020  1.080
 SW2  C10  H10   single    0.930  0.020  1.080
 SW2  C11  H11   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
 SW2  H1A   C1   H1   105.91  3.000
 SW2  H1A   C1   C2   108.76  3.000
 SW2  H1    C1   C2   108.51  3.000
 SW2  H1A   C1   N1   114.03  3.000
 SW2  H1    C1   N1   107.81  3.000
 SW2  C2    C1   N1   111.54  3.000
 SW2  HN1A  N1   HN1  106.08  3.000
 SW2  HN1A  N1   C1   109.33  3.000
 SW2  HN1   N1   C1   109.48  3.000
 SW2  C11   C2   C3   118.96  3.000
 SW2  C11   C2   C1   120.18  3.000
 SW2  C3    C2   C1   120.84  3.000
 SW2  C10   N2   C7   109.02  3.000
 SW2  C10   N2   C6   125.49  3.000
 SW2  C7    N2   C6   125.50  3.000
 SW2  H3    C3   C4   120.15  3.000
 SW2  H3    C3   C2   119.67  3.000
 SW2  C4    C3   C2   120.19  3.000
 SW2  H4    C4   C5   119.29  3.000
 SW2  H4    C4   C3   119.89  3.000
 SW2  C5    C4   C3   120.82  3.000
 SW2  H5    C5   C6   120.61  3.000
 SW2  H5    C5   C4   120.14  3.000
 SW2  C6    C5   C4   119.24  3.000
 SW2  C11   C6   C5   119.98  3.000
 SW2  C11   C6   N2   119.83  3.000
 SW2  C5    C6   N2   120.19  3.000
 SW2  H7    C7   C8   130.49  3.000
 SW2  H7    C7   N2   121.21  3.000
 SW2  C8    C7   N2   108.27  3.000
 SW2  H8    C8   C9   127.05  3.000
 SW2  H8    C8   C7   125.71  3.000
 SW2  C9    C8   C7   107.23  3.000
 SW2  H9    C9   C10  125.76  3.000
 SW2  H9    C9   C8   127.01  3.000
 SW2  C10   C9   C8   107.23  3.000
 SW2  H10   C10  C9   130.47  3.000
 SW2  H10   C10  N2   121.24  3.000
 SW2  C9    C10  N2   108.25  3.000
 SW2  H11   C11  C6   119.70  3.000
 SW2  H11   C11  C2   119.48  3.000
 SW2  C6    C11  C2   120.81  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
 SW2  CONST_01  C5   C4   C3   C2    0.00   0.0  0
 SW2  CONST_02  N2   C6   C11  C2  180.00   0.0  0
 SW2  CONST_03  C5   C6   C11  C2    0.00   0.0  0
 SW2  CONST_04  C4   C5   C6   N2  180.00   0.0  0
 SW2  CONST_05  C9   C8   C7   N2    0.00   0.0  0
 SW2  CONST_06  C8   C9   C10  N2    0.00   0.0  0
 SW2  CONST_07  C6   C11  C2   C3    0.00   0.0  0
 SW2  CONST_08  C6   C5   C4   C3    0.00   0.0  0
 SW2  CONST_09  C11  C2   C3   C4    0.00   0.0  0
 SW2  CONST_10  C11  C6   C5   C4    0.00   0.0  0
 SW2  CONST_13  C8   C7   N2   C6  180.00   0.0  0
 SW2  CONST_14  C9   C10  N2   C6  180.00   0.0  0
 SW2  CONST_16  C9   C10  N2   C7    0.00   0.0  0
 SW2  CONST_17  C10  C9   C8   C7    0.00   0.0  0
 SW2  CONST_18  C10  N2   C7   C8    0.00   0.0  0
 SW2  CONST_20  C4   C3   C2   C1  180.00   0.0  0
 SW2  CONST_21  C6   C11  C2   C1  180.00   0.0  0
 SW2  CONST_22  H4   C4   C3   C2  180.00   0.0  0
 SW2  CONST_23  H5   C5   C6   N2    0.00   0.0  0
 SW2  CONST_24  H11  C11  C6   N2    0.00   0.0  0
 SW2  CONST_25  H8   C8   C7   N2  180.00   0.0  0
 SW2  CONST_26  H9   C9   C10  N2  180.00   0.0  0
 SW2  CONST_27  H3   C3   C4   C5  180.00   0.0  0
 SW2  CONST_28  H7   C7   N2   C6    0.00   0.0  0
 SW2  CONST_29  H10  C10  N2   C6    0.00   0.0  0
 SW2  Var_01    C3   C2   C1   N1   45.40  30.0  2
 SW2  Var_02    HN1  N1   C1   C2   71.22  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
 SW2  plan-1  N2   0.020
 SW2  plan-1  C6   0.020
 SW2  plan-1  C7   0.020
 SW2  plan-1  C8   0.020
 SW2  plan-1  C9   0.020
 SW2  plan-1  C10  0.020
 SW2  plan-1  H7   0.020
 SW2  plan-1  H8   0.020
 SW2  plan-1  H9   0.020
 SW2  plan-1  H10  0.020
 SW2  plan-2  C1   0.020
 SW2  plan-2  C2   0.020
 SW2  plan-2  N2   0.020
 SW2  plan-2  C3   0.020
 SW2  plan-2  C4   0.020
 SW2  plan-2  C5   0.020
 SW2  plan-2  C6   0.020
 SW2  plan-2  C11  0.020
 SW2  plan-2  H3   0.020
 SW2  plan-2  H4   0.020
 SW2  plan-2  H5   0.020
 SW2  plan-2  H11  0.020

