# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 09:55:46 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(7-methyl-1~{H}-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12
#
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
 E95  E95  '(2~{S})-2-azanyl-3-(7-methyl-1~{H}-indol-3-yl)propanoic acid'  L-peptide  29  16  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E95
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
 E95  C10  C  CR16   0  -0.262   2.3813  -2.1326  -0.4198
 E95  N01  N  NR15   0  -0.694   1.7966   1.8646   0.2045
 E95  C02  C  CR15   0  -0.103   0.4556   1.9769  -0.0464
 E95  C03  C  CR5    0   0.054  -0.0733   0.7564  -0.3622
 E95  C04  C  CR56   0   0.036   1.0206  -0.1683  -0.3106
 E95  C05  C  CR56   0   0.321   2.1747   0.5635   0.0435
 E95  C06  C  CR6    0   0.059   3.4417  -0.0168   0.1783
 E95  C07  C  CH3    0  -0.738   4.6362   0.8054   0.5558
 E95  C08  C  CR16   0  -0.348   3.5129  -1.3775  -0.0621
 E95  C09  C  CR16   0  -0.390   1.1396  -1.5447  -0.5427
 E95  C11  C  CH2    0  -0.553  -1.5002   0.4750  -0.7030
 E95  C12  C  CH1    0  -0.199  -2.3724   0.0384   0.4831
 E95  N13  N  NH2    0  -0.774  -1.8231  -1.1567   1.0979
 E95  C14  C  C      0   0.379  -3.8542  -0.0570   0.0340
 E95  O15  O  O      0  -0.606  -4.4333  -1.1527   0.1684
 E95  OXT  O  OC    -1  -0.624  -4.3532   0.9922  -0.4265
 E95  H1   H  HCR6   0   0.238   2.4948  -3.1950  -0.5956
 E95  H2   H  HNR5   0   0.406   2.4018   2.6320   0.4417
 E95  H3   H  HCR5   0   0.272  -0.0323   2.9378   0.0145
 E95  H4   H  HCH3   0   0.243   4.5091   1.2765   1.5332
 E95  H5   H  HCH3   0   0.250   5.5365   0.1941   0.5980
 E95  H6   H  HCH3   0   0.242   4.8139   1.6082  -0.1633
 E95  H7   H  HCR6   0   0.236   4.4717  -1.8752   0.0268
 E95  H8   H  HCR6   0   0.228   0.2747  -2.1368  -0.8139
 E95  H9   H  HCH2   0   0.239  -1.9497   1.3670  -1.1407
 E95  H10  H  HCH2   0   0.221  -1.5458  -0.2992  -1.4789
 E95  H11  H  HCH1   0   0.212  -2.3185   0.8427   1.2282
 E95  H12  H  HNH2   0   0.331  -2.4465  -1.4506   1.8405
 E95  H13  H  HNH2   0   0.321  -1.8659  -1.9134   0.4246

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
 E95  O15  C14  deloc     1.247  0.020  1.247
 E95  N13  C12  single    1.452  0.020  1.452
 E95  C10  C09  aromatic  1.379  0.020  1.379
 E95  C10  C08  aromatic  1.407  0.020  1.407
 E95  C14  C12  single    1.551  0.020  1.551
 E95  C14  OXT  deloc     1.250  0.020  1.250
 E95  C12  C11  single    1.536  0.020  1.536
 E95  C09  C04  aromatic  1.401  0.020  1.401
 E95  C08  C06  aromatic  1.384  0.020  1.384
 E95  C04  C03  aromatic  1.433  0.020  1.433
 E95  C04  C05  aromatic  1.412  0.020  1.412
 E95  C11  C03  single    1.494  0.020  1.494
 E95  C06  C05  aromatic  1.400  0.020  1.400
 E95  C06  C07  single    1.498  0.020  1.498
 E95  C03  C02  aromatic  1.367  0.020  1.367
 E95  C05  N01  aromatic  1.364  0.020  1.364
 E95  C02  N01  aromatic  1.369  0.020  1.369
 E95  C10  H1   single    0.930  0.020  1.080
 E95  N01  H2   single    0.860  0.020  1.020
 E95  C02  H3   single    0.930  0.020  1.080
 E95  C07  H4   single    0.970  0.020  1.090
 E95  C07  H5   single    0.970  0.020  1.090
 E95  C07  H6   single    0.970  0.020  1.090
 E95  C08  H7   single    0.930  0.020  1.080
 E95  C09  H8   single    0.930  0.020  1.080
 E95  C11  H9   single    0.970  0.020  1.090
 E95  C11  H10  single    0.970  0.020  1.090
 E95  C12  H11  single    0.970  0.020  1.090
 E95  N13  H12  single    0.890  0.020  1.040
 E95  N13  H13  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
 E95  H1   C10  C09  119.88  3.000
 E95  H1   C10  C08  118.93  3.000
 E95  C09  C10  C08  121.20  3.000
 E95  H2   N01  C05  126.06  3.000
 E95  H2   N01  C02  124.76  3.000
 E95  C05  N01  C02  109.15  3.000
 E95  H3   C02  C03  129.26  3.000
 E95  H3   C02  N01  120.36  3.000
 E95  C03  C02  N01  110.37  3.000
 E95  C11  C03  C04  128.00  3.000
 E95  C11  C03  C02  126.19  3.000
 E95  C04  C03  C02  105.80  3.000
 E95  C09  C04  C05  118.78  3.000
 E95  C05  C04  C03  107.37  3.000
 E95  C09  C04  C03  133.85  3.000
 E95  C06  C05  C04  123.30  3.000
 E95  C06  C05  N01  129.40  3.000
 E95  C04  C05  N01  107.30  3.000
 E95  C08  C06  C07  122.85  3.000
 E95  C07  C06  C05  121.21  3.000
 E95  C08  C06  C05  115.94  3.000
 E95  H6   C07  H5   107.67  3.000
 E95  H6   C07  H4   106.92  3.000
 E95  H5   C07  H4   107.67  3.000
 E95  H6   C07  C06  111.54  3.000
 E95  H5   C07  C06  111.14  3.000
 E95  H4   C07  C06  111.67  3.000
 E95  H7   C08  C06  118.87  3.000
 E95  H7   C08  C10  119.07  3.000
 E95  C06  C08  C10  122.06  3.000
 E95  H8   C09  C04  120.73  3.000
 E95  H8   C09  C10  120.55  3.000
 E95  C04  C09  C10  118.72  3.000
 E95  H10  C11  H9   106.03  3.000
 E95  H10  C11  C12  108.79  3.000
 E95  H9   C11  C12  107.97  3.000
 E95  H10  C11  C03  109.51  3.000
 E95  H9   C11  C03  109.34  3.000
 E95  C12  C11  C03  114.83  3.000
 E95  H11  C12  C14  106.76  3.000
 E95  H11  C12  N13  107.29  3.000
 E95  C14  C12  N13  115.68  3.000
 E95  H11  C12  C11  106.74  3.000
 E95  C14  C12  C11  109.66  3.000
 E95  N13  C12  C11  110.25  3.000
 E95  H13  N13  H12  104.14  3.000
 E95  H13  N13  C12  108.50  3.000
 E95  H12  N13  C12  108.44  3.000
 E95  OXT  C14  O15  126.31  3.000
 E95  OXT  C14  C12  115.88  3.000
 E95  O15  C14  C12  117.81  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
 E95  CONST_01  C03  C04  C09  C10  180.00   0.0  0
 E95  CONST_02  C05  C04  C09  C10    0.00   0.0  0
 E95  CONST_03  C05  C06  C08  C10    0.00   0.0  0
 E95  CONST_04  C09  C04  C05  N01  180.00   0.0  0
 E95  CONST_05  C03  C04  C05  N01    0.00   0.0  0
 E95  CONST_06  C08  C06  C05  N01  180.00   0.0  0
 E95  CONST_07  C04  C03  C02  N01    0.00   0.0  0
 E95  CONST_08  C09  C04  C03  C02  180.00   0.0  0
 E95  CONST_09  C05  C04  C03  C02    0.00   0.0  0
 E95  CONST_10  C04  C05  N01  C02    0.00   0.0  0
 E95  CONST_11  C06  C05  N01  C02  180.00   0.0  0
 E95  CONST_12  C06  C05  C04  C03  180.00   0.0  0
 E95  CONST_13  C05  N01  C02  C03    0.00   0.0  0
 E95  CONST_14  C08  C10  C09  C04    0.00   0.0  0
 E95  CONST_15  C08  C06  C05  C04    0.00   0.0  0
 E95  CONST_16  C09  C10  C08  C06    0.00   0.0  0
 E95  CONST_17  C09  C04  C05  C06    0.00   0.0  0
 E95  CONST_18  C07  C06  C08  C10  180.00   0.0  0
 E95  CONST_19  C07  C06  C05  N01    0.00   0.0  0
 E95  CONST_20  C11  C03  C02  N01  180.00   0.0  0
 E95  CONST_21  C07  C06  C05  C04  180.00   0.0  0
 E95  CONST_22  C11  C03  C04  C05  180.00   0.0  0
 E95  CONST_23  C11  C03  C04  C09    0.00   0.0  0
 E95  CONST_24  H8   C09  C04  C03    0.00   0.0  0
 E95  CONST_25  H2   N01  C02  C03  180.00   0.0  0
 E95  CONST_26  H1   C10  C09  C04  180.00   0.0  0
 E95  CONST_27  H3   C02  C03  C04  180.00   0.0  0
 E95  CONST_28  H7   C08  C06  C05  180.00   0.0  0
 E95  Var_01    C12  C11  C03  C02  -93.69  30.0  3
 E95  Var_02    H4   C07  C06  C05   60.68  30.0  2

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
 E95  chir_01  C12  N13  C14  C11  positiv

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
 E95  plan-1  C10  0.020
 E95  plan-1  N01  0.020
 E95  plan-1  C02  0.020
 E95  plan-1  C03  0.020
 E95  plan-1  C04  0.020
 E95  plan-1  C05  0.020
 E95  plan-1  C06  0.020
 E95  plan-1  C07  0.020
 E95  plan-1  C08  0.020
 E95  plan-1  C09  0.020
 E95  plan-1  C11  0.020
 E95  plan-1  H1   0.020
 E95  plan-1  H2   0.020
 E95  plan-1  H3   0.020
 E95  plan-1  H7   0.020
 E95  plan-1  H8   0.020
 E95  plan-2  C12  0.020
 E95  plan-2  C14  0.020
 E95  plan-2  O15  0.020
 E95  plan-2  OXT  0.020

