# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:40:41 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1ccc2[nH]c3ccccc3c2c1
#
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
 HMV  HMV  2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine  ligand  37  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HMV
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
 HMV  C10  C  CR16  0  -0.486   0.0641   0.3679   0.2975
 HMV  C13  C  CR16  0  -0.299   0.5879  -2.3978   0.1187
 HMV  C15  C  CH2   0  -0.218  -3.3224  -0.9129   0.5637
 HMV  C01  C  CR16  0  -0.272   5.3201   1.1770  -0.3463
 HMV  C02  C  CR16  0  -0.272   4.3764   2.2002  -0.1855
 HMV  C03  C  CR16  0  -0.367   3.0351   1.9008  -0.0222
 HMV  C04  C  CR56  0   0.050   2.6367   0.5658  -0.0206
 HMV  C05  C  CR56  0   0.344   3.5995  -0.4531  -0.1849
 HMV  C06  C  CR16  0  -0.316   4.9508  -0.1568  -0.3490
 HMV  C07  C  CR56  0   0.087   1.3627  -0.0934   0.1164
 HMV  C08  C  CR56  0   0.323   1.6194  -1.4759   0.0275
 HMV  C11  C  CR6   0   0.393  -0.9730  -0.5525   0.3900
 HMV  C12  C  CR16  0  -0.398  -0.7047  -1.9277   0.2996
 HMV  C16  C  CH2   0  -0.289  -4.5859  -0.1002   0.7410
 HMV  C18  C  CH3   0  -0.529  -4.8748   0.4112  -1.5995
 HMV  C19  C  CH3   0  -0.520  -5.9456   1.7299   0.0741
 HMV  N09  N  NR15  0  -0.786   2.9696  -1.6669  -0.1509
 HMV  N17  N  NT    0  -0.398  -4.7830   0.9337  -0.2537
 HMV  O14  O  O2    0  -0.476  -2.2126  -0.0384   0.5710
 HMV  H1   H  HCR6  0   0.249  -0.1465   1.4286   0.3675
 HMV  H2   H  HCR6  0   0.265   0.7727  -3.4621   0.0515
 HMV  H3   H  HCH2  0   0.236  -3.2638  -1.6331   1.3882
 HMV  H4   H  HCH2  0   0.224  -3.3518  -1.4931  -0.3656
 HMV  H5   H  HCR6  0   0.254   6.3642   1.4335  -0.4724
 HMV  H6   H  HCR6  0   0.250   4.7015   3.2322  -0.1916
 HMV  H7   H  HCR6  0   0.247   2.3068   2.6933   0.1010
 HMV  H8   H  HCR6  0   0.261   5.6869  -0.9404  -0.4736
 HMV  H9   H  HCR6  0   0.277  -1.5020  -2.6543   0.3693
 HMV  H10  H  HCH2  0   0.200  -5.4220  -0.8217   0.7607
 HMV  H11  H  HCH2  0   0.240  -4.5655   0.3737   1.7267
 HMV  H12  H  HCH3  0   0.191  -5.6790  -0.3316  -1.7266
 HMV  H13  H  HCH3  0   0.236  -5.0660   1.2288  -2.2954
 HMV  H14  H  HCH3  0   0.237  -3.9386  -0.0557  -1.9064
 HMV  H15  H  HCH3  0   0.232  -5.8319   2.1695   1.0664
 HMV  H16  H  HCH3  0   0.233  -6.0554   2.5458  -0.6415
 HMV  H17  H  HCH3  0   0.190  -6.8850   1.1536   0.0723
 HMV  H18  H  HNR5  0   0.406   3.4206  -2.5600  -0.2543

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
 HMV  C01  C02  aromatic  1.401  0.020  1.401
 HMV  C01  C06  aromatic  1.384  0.020  1.384
 HMV  C02  C03  aromatic  1.384  0.020  1.384
 HMV  C06  C05  aromatic  1.393  0.020  1.393
 HMV  C03  C04  aromatic  1.393  0.020  1.393
 HMV  C05  C04  aromatic  1.411  0.020  1.411
 HMV  C05  N09  aromatic  1.368  0.020  1.368
 HMV  C04  C07  aromatic  1.441  0.020  1.441
 HMV  N09  C08  aromatic  1.375  0.020  1.375
 HMV  C07  C08  aromatic  1.409  0.020  1.409
 HMV  C07  C10  aromatic  1.390  0.020  1.390
 HMV  C08  C13  aromatic  1.386  0.020  1.386
 HMV  C10  C11  aromatic  1.390  0.020  1.390
 HMV  C13  C12  aromatic  1.387  0.020  1.387
 HMV  C11  C12  aromatic  1.404  0.020  1.404
 HMV  C11  O14  single    1.354  0.020  1.354
 HMV  C15  O14  single    1.413  0.020  1.413
 HMV  C15  C16  single    1.513  0.020  1.513
 HMV  C16  N17  single    1.448  0.020  1.448
 HMV  N17  C19  single    1.447  0.020  1.447
 HMV  N17  C18  single    1.447  0.020  1.447
 HMV  C10  H1   single    0.930  0.020  1.080
 HMV  C13  H2   single    0.930  0.020  1.080
 HMV  C15  H3   single    0.970  0.020  1.090
 HMV  C15  H4   single    0.970  0.020  1.090
 HMV  C01  H5   single    0.930  0.020  1.080
 HMV  C02  H6   single    0.930  0.020  1.080
 HMV  C03  H7   single    0.930  0.020  1.080
 HMV  C06  H8   single    0.930  0.020  1.080
 HMV  C12  H9   single    0.930  0.020  1.080
 HMV  C16  H10  single    0.970  0.020  1.090
 HMV  C16  H11  single    0.970  0.020  1.090
 HMV  C18  H12  single    0.970  0.020  1.090
 HMV  C18  H13  single    0.970  0.020  1.090
 HMV  C18  H14  single    0.970  0.020  1.090
 HMV  C19  H15  single    0.970  0.020  1.090
 HMV  C19  H16  single    0.970  0.020  1.090
 HMV  C19  H17  single    0.970  0.020  1.090
 HMV  N09  H18  single    0.860  0.020  1.020

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
 HMV  H1   C10  C11  119.93  3.000
 HMV  H1   C10  C07  120.98  3.000
 HMV  C11  C10  C07  119.09  3.000
 HMV  H2   C13  C12  120.03  3.000
 HMV  H2   C13  C08  121.52  3.000
 HMV  C12  C13  C08  118.45  3.000
 HMV  H4   C15  H3   106.94  3.000
 HMV  H4   C15  O14  110.68  3.000
 HMV  H3   C15  O14  111.14  3.000
 HMV  H4   C15  C16  111.19  3.000
 HMV  H3   C15  C16  108.02  3.000
 HMV  O14  C15  C16  108.84  3.000
 HMV  H5   C01  C06  119.05  3.000
 HMV  H5   C01  C02  119.33  3.000
 HMV  C06  C01  C02  121.62  3.000
 HMV  H6   C02  C03  119.88  3.000
 HMV  H6   C02  C01  119.57  3.000
 HMV  C03  C02  C01  120.55  3.000
 HMV  H7   C03  C04  120.57  3.000
 HMV  H7   C03  C02  120.44  3.000
 HMV  C04  C03  C02  118.98  3.000
 HMV  C07  C04  C05  106.49  3.000
 HMV  C07  C04  C03  133.73  3.000
 HMV  C05  C04  C03  119.78  3.000
 HMV  N09  C05  C06  129.67  3.000
 HMV  N09  C05  C04  108.88  3.000
 HMV  C06  C05  C04  121.45  3.000
 HMV  H8   C06  C05  121.28  3.000
 HMV  H8   C06  C01  121.10  3.000
 HMV  C05  C06  C01  117.62  3.000
 HMV  C08  C07  C04  106.37  3.000
 HMV  C08  C07  C10  120.27  3.000
 HMV  C04  C07  C10  133.36  3.000
 HMV  N09  C08  C07  108.87  3.000
 HMV  C07  C08  C13  120.85  3.000
 HMV  N09  C08  C13  130.28  3.000
 HMV  O14  C11  C12  123.74  3.000
 HMV  O14  C11  C10  116.14  3.000
 HMV  C12  C11  C10  120.12  3.000
 HMV  H9   C12  C11  120.88  3.000
 HMV  H9   C12  C13  117.89  3.000
 HMV  C11  C12  C13  121.22  3.000
 HMV  H11  C16  H10  106.33  3.000
 HMV  H11  C16  N17  108.19  3.000
 HMV  H10  C16  N17  112.06  3.000
 HMV  H11  C16  C15  108.83  3.000
 HMV  H10  C16  C15  106.46  3.000
 HMV  N17  C16  C15  114.63  3.000
 HMV  H14  C18  H13  106.98  3.000
 HMV  H14  C18  H12  107.79  3.000
 HMV  H13  C18  H12  107.68  3.000
 HMV  H14  C18  N17  111.23  3.000
 HMV  H13  C18  N17  109.51  3.000
 HMV  H12  C18  N17  113.39  3.000
 HMV  H17  C19  H16  107.72  3.000
 HMV  H17  C19  H15  107.52  3.000
 HMV  H16  C19  H15  107.80  3.000
 HMV  H17  C19  N17  113.38  3.000
 HMV  H16  C19  N17  110.12  3.000
 HMV  H15  C19  N17  110.12  3.000
 HMV  H18  N09  C08  125.23  3.000
 HMV  H18  N09  C05  125.37  3.000
 HMV  C08  N09  C05  109.39  3.000
 HMV  C19  N17  C18  111.02  3.000
 HMV  C18  N17  C16  112.94  3.000
 HMV  C19  N17  C16  110.28  3.000
 HMV  C11  O14  C15  118.91  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
 HMV  CONST_01  C03  C04  C07  C10     0.00   0.0  0
 HMV  CONST_02  C05  C04  C07  C10   180.00   0.0  0
 HMV  CONST_03  N09  C08  C07  C10   180.00   0.0  0
 HMV  CONST_04  C13  C08  C07  C10     0.00   0.0  0
 HMV  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 HMV  CONST_06  C05  N09  C08  C13   180.00   0.0  0
 HMV  CONST_07  C04  C07  C08  C13   180.00   0.0  0
 HMV  CONST_08  C04  C03  C02  C01     0.00   0.0  0
 HMV  CONST_09  C04  C05  C06  C01     0.00   0.0  0
 HMV  CONST_10  N09  C05  C06  C01   180.00   0.0  0
 HMV  CONST_11  C05  C06  C01  C02     0.00   0.0  0
 HMV  CONST_12  C05  C04  C03  C02     0.00   0.0  0
 HMV  CONST_13  C07  C04  C03  C02   180.00   0.0  0
 HMV  CONST_14  C06  C01  C02  C03     0.00   0.0  0
 HMV  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 HMV  CONST_16  N09  C05  C04  C03   180.00   0.0  0
 HMV  CONST_17  C08  C07  C04  C03   180.00   0.0  0
 HMV  CONST_18  C08  N09  C05  C04     0.00   0.0  0
 HMV  CONST_19  N09  C08  C07  C04     0.00   0.0  0
 HMV  CONST_20  C11  C10  C07  C04   180.00   0.0  0
 HMV  CONST_21  C08  C07  C04  C05     0.00   0.0  0
 HMV  CONST_22  C07  C08  N09  C05     0.00   0.0  0
 HMV  CONST_23  C07  C04  C05  C06   180.00   0.0  0
 HMV  CONST_24  C08  N09  C05  C06   180.00   0.0  0
 HMV  CONST_25  N09  C05  C04  C07     0.00   0.0  0
 HMV  CONST_26  C12  C13  C08  C07     0.00   0.0  0
 HMV  CONST_27  C12  C11  C10  C07     0.00   0.0  0
 HMV  CONST_28  C11  C10  C07  C08     0.00   0.0  0
 HMV  CONST_29  C11  C12  C13  C08     0.00   0.0  0
 HMV  CONST_30  N09  C08  C13  C12   180.00   0.0  0
 HMV  CONST_31  O14  C11  C12  C13   180.00   0.0  0
 HMV  CONST_32  O14  C11  C10  C07   180.00   0.0  0
 HMV  CONST_33  H9   C12  C11  C10   180.00   0.0  0
 HMV  CONST_34  H18  N09  C08  C13     0.00   0.0  0
 HMV  CONST_35  H7   C03  C02  C01   180.00   0.0  0
 HMV  CONST_36  H8   C06  C01  C02   180.00   0.0  0
 HMV  CONST_37  H5   C01  C02  C03   180.00   0.0  0
 HMV  CONST_38  H6   C02  C03  C04   180.00   0.0  0
 HMV  CONST_39  H1   C10  C07  C04     0.00   0.0  0
 HMV  CONST_40  H2   C13  C08  C07   180.00   0.0  0
 HMV  Var_01    C12  C11  O14  C15    -5.30  30.0  1
 HMV  Var_02    C16  C15  O14  C11  -178.27  30.0  1
 HMV  Var_03    C19  N17  C16  C15  -174.67  30.0  3
 HMV  Var_04    O14  C15  C16  N17    57.21  30.0  1
 HMV  Var_05    H15  C19  N17  C16    57.71  30.0  3
 HMV  Var_06    H12  C18  N17  C16    57.25  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
 HMV  plan-1  C10  0.020
 HMV  plan-1  C13  0.020
 HMV  plan-1  C01  0.020
 HMV  plan-1  C02  0.020
 HMV  plan-1  C03  0.020
 HMV  plan-1  C04  0.020
 HMV  plan-1  C05  0.020
 HMV  plan-1  C06  0.020
 HMV  plan-1  C07  0.020
 HMV  plan-1  C08  0.020
 HMV  plan-1  C11  0.020
 HMV  plan-1  C12  0.020
 HMV  plan-1  N09  0.020
 HMV  plan-1  O14  0.020
 HMV  plan-1  H1   0.020
 HMV  plan-1  H2   0.020
 HMV  plan-1  H5   0.020
 HMV  plan-1  H6   0.020
 HMV  plan-1  H7   0.020
 HMV  plan-1  H8   0.020
 HMV  plan-1  H9   0.020
 HMV  plan-1  H18  0.020

