# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:23:11 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-aminobenzyl formate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(COC=O)c1
#
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
 MAZ  MAZ  '3-aminobenzyl formate    '  ligand  20  11  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MAZ
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
 MAZ  C1    C  CR16  0  -0.238  -1.6933   0.3676   1.9393
 MAZ  C2    C  CR16  0  -0.326  -1.5805  -0.1206   0.6442
 MAZ  C3    C  CR6   0   0.087  -0.3274  -0.4908   0.1661
 MAZ  C4    C  CR16  0  -0.360   0.7922  -0.3673   0.9783
 MAZ  C6    C  CR16  0  -0.329  -0.5796   0.4920   2.7533
 MAZ  C12   C  CH2   0  -0.265  -0.1733  -0.9869  -1.2377
 MAZ  O13   O  O2    0  -0.417   0.0864   0.1573  -2.0770
 MAZ  C16   C  C1    0   0.309   0.1987  -0.0699  -3.3741
 MAZ  O18   O  O     0  -0.420   0.4260   0.8168  -4.1495
 MAZ  C5    C  CR6   0   0.320   0.6876   0.1245   2.2840
 MAZ  HC1   H  HCR6  0   0.255  -2.6638   0.6514   2.3256
 MAZ  HC2   H  HCR6  0   0.247  -2.4577  -0.2222   0.0177
 MAZ  HC4   H  HCR6  0   0.256   1.7652  -0.6607   0.5986
 MAZ  HC6   H  HCR6  0   0.258  -0.6877   0.8720   3.7625
 MAZ  H121  H  HCH2  0   0.261   0.6577  -1.6906  -1.3170
 MAZ  H122  H  HCH2  0   0.262  -1.0833  -1.4875  -1.5752
 MAZ  H16   H  H     0   0.203   0.0640  -1.1210  -3.6730
 MAZ  H111  H  HNH2  0   0.379   1.6491   0.3074   4.0613
 MAZ  H112  H  HNH2  0   0.379   2.5975  -0.2921   2.8290
 MAZ  N11   N  NH2   0  -0.861   1.8097   0.2895   3.0667

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
 MAZ  C1   C2    aromatic  1.389  0.020  1.389
 MAZ  C1   C6    aromatic  1.385  0.020  1.385
 MAZ  C1   HC1   single    0.930  0.020  1.080
 MAZ  C2   C3    aromatic  1.391  0.020  1.391
 MAZ  C2   HC2   single    0.930  0.020  1.080
 MAZ  C3   C4    aromatic  1.389  0.020  1.389
 MAZ  C3   C12   single    1.497  0.020  1.497
 MAZ  C4   C5    aromatic  1.399  0.020  1.399
 MAZ  C4   HC4   single    0.930  0.020  1.080
 MAZ  C6   C5    aromatic  1.400  0.020  1.400
 MAZ  C6   HC6   single    0.930  0.020  1.080
 MAZ  C12  O13   single    1.443  0.020  1.443
 MAZ  C12  H121  single    0.970  0.020  1.090
 MAZ  C12  H122  single    0.970  0.020  1.090
 MAZ  O13  C16   single    1.322  0.020  1.322
 MAZ  C16  O18   double    1.200  0.020  1.200
 MAZ  C16  H16   single    0.930  0.020  1.080
 MAZ  N11  C5    single    1.378  0.020  1.378
 MAZ  N11  H111  single    0.890  0.020  1.040
 MAZ  N11  H112  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
 MAZ  HC1   C1   C6    119.19  3.000
 MAZ  HC1   C1   C2    119.86  3.000
 MAZ  C6    C1   C2    120.95  3.000
 MAZ  HC2   C2   C3    120.39  3.000
 MAZ  HC2   C2   C1    120.45  3.000
 MAZ  C3    C2   C1    119.16  3.000
 MAZ  C12   C3   C4    119.67  3.000
 MAZ  C12   C3   C2    120.21  3.000
 MAZ  C4    C3   C2    120.10  3.000
 MAZ  HC4   C4   C5    119.25  3.000
 MAZ  HC4   C4   C3    119.63  3.000
 MAZ  C5    C4   C3    121.12  3.000
 MAZ  HC6   C6   C5    119.63  3.000
 MAZ  HC6   C6   C1    119.90  3.000
 MAZ  C5    C6   C1    120.47  3.000
 MAZ  H122  C12  H121  108.44  3.000
 MAZ  H122  C12  O13   109.49  3.000
 MAZ  H121  C12  O13   109.39  3.000
 MAZ  H122  C12  C3    110.86  3.000
 MAZ  H121  C12  C3    111.11  3.000
 MAZ  O13   C12  C3    107.54  3.000
 MAZ  C16   O13  C12   116.75  3.000
 MAZ  H16   C16  O18   123.59  3.000
 MAZ  H16   C16  O13   114.84  3.000
 MAZ  O18   C16  O13   121.57  3.000
 MAZ  N11   C5   C6    121.00  3.000
 MAZ  N11   C5   C4    120.75  3.000
 MAZ  C6    C5   C4    118.20  3.000
 MAZ  H112  N11  H111  111.58  3.000
 MAZ  H112  N11  C5    115.69  3.000
 MAZ  H111  N11  C5    115.66  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
 MAZ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 MAZ  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 MAZ  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 MAZ  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 MAZ  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 MAZ  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 MAZ  CONST_07  C12  C3   C2   C1    180.00   0.0  0
 MAZ  CONST_08  N11  C5   C6   C1    180.00   0.0  0
 MAZ  CONST_09  N11  C5   C4   C3    180.00   0.0  0
 MAZ  CONST_10  C5   C4   C3   C12   180.00   0.0  0
 MAZ  CONST_11  HC6  C6   C1   C2    180.00   0.0  0
 MAZ  CONST_12  HC4  C4   C3   C2    180.00   0.0  0
 MAZ  CONST_13  HC1  C1   C2   C3    180.00   0.0  0
 MAZ  CONST_14  HC2  C2   C3   C4    180.00   0.0  0
 MAZ  Var_01    O13  C12  C3   C2     89.96  30.0  2
 MAZ  Var_02    O18  C16  O13  C12  -179.33  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
 MAZ  plan-1  C1    0.020
 MAZ  plan-1  C2    0.020
 MAZ  plan-1  C3    0.020
 MAZ  plan-1  C4    0.020
 MAZ  plan-1  C6    0.020
 MAZ  plan-1  C12   0.020
 MAZ  plan-1  C5    0.020
 MAZ  plan-1  HC1   0.020
 MAZ  plan-1  HC2   0.020
 MAZ  plan-1  HC4   0.020
 MAZ  plan-1  HC6   0.020
 MAZ  plan-1  N11   0.020
 MAZ  plan-2  C5    0.020
 MAZ  plan-2  H111  0.020
 MAZ  plan-2  H112  0.020
 MAZ  plan-2  N11   0.020
 MAZ  plan-3  O13   0.020
 MAZ  plan-3  C16   0.020
 MAZ  plan-3  O18   0.020
 MAZ  plan-3  H16   0.020

