# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:27:40 2019
#
#   Inital geometry file: a 90 line input string
#   Ligand name: O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(cc1)[S](=O)(=O)OC[C@H](N)C(O)=O
#
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
2ZC        2ZC 'O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine' L-peptide 34 19 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_2ZC
#
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
2ZC         N      N   NH2    0  -0.308    3.4841    1.0508   -1.2495
2ZC         CA     C   CH1    0  -0.153    2.4714    0.7867   -0.2400
2ZC         CB     C   CH2    0   0.035    2.6474   -0.5642    0.4676
2ZC         OG     O   OC2    0  -0.696    1.9911   -1.5918   -0.2569
2ZC         SD     S   S      0   2.841    0.6352   -2.3544    0.3023
2ZC         OD2    O   OS     0  -0.952    0.5604   -3.5045   -0.4817
2ZC         OD1    O   OS     0  -0.960    0.8227   -2.5096    1.6696
2ZC         C      C   C      0   0.306    2.3382    1.8959    0.8576
2ZC         O      O   O      0  -0.554    3.0735    2.9152    0.7753
2ZC         O1     O   OC    -1  -0.589    1.4675    1.7098    1.7581
2ZC         H1     H   HNH2   0   0.143    3.4528    2.0370   -1.4535
2ZC         H2     H   HNH2   0   0.115    4.3908    0.8711   -0.8557
2ZC         H4     H   HCH1   0   0.094    1.4811    0.7653   -0.7849
2ZC         H5     H   HCH2   0   0.088    3.7233   -0.8835    0.5213
2ZC         H6     H   HCH2   0   0.114    2.2233   -0.5038    1.5101
2ZC         C1     C   CR6    0  -0.864   -0.6301   -1.3334   -0.0407
2ZC         C2     C   CR16   0  -0.021   -1.6429   -1.7448   -0.9222
2ZC         C3     C   CR16   0  -0.172   -2.7296   -0.9285   -1.2027
2ZC         C4     C   CR6    0  -0.019   -2.8271    0.3396   -0.6106
2ZC         C5     C   CR16   0  -0.153   -1.8190    0.7644    0.2573
2ZC         C6     C   CR16   0   0.003   -0.7314   -0.0628    0.5394
2ZC         C7     C   CH2    0  -0.133   -3.9768    1.2314   -0.9235
2ZC         C8     C   CH2    0  -0.082   -4.8709    1.4109    0.3069
2ZC         N1     N   NH2    0  -0.349   -5.9791    2.3112    0.0806
2ZC         H3     H   HCR6   0   0.149   -1.5635   -2.7377   -1.4003
2ZC         H7     H   HCR6   0   0.127   -3.5118   -1.2719   -1.8949
2ZC         H8     H   HCR6   0   0.151   -1.8628    1.7643    0.7170
2ZC         H10    H   HCR6   0   0.225    0.0712    0.3225    1.2165
2ZC         H11    H   HCH2   0   0.093   -3.5818    2.2291   -1.2575
2ZC         H12    H   HCH2   0   0.094   -4.5811    0.8096   -1.7695
2ZC         H13    H   HCH2   0   0.092   -5.3062    0.4098    0.5879
2ZC         H14    H   HCH2   0   0.057   -4.2142    1.7413    1.1667
2ZC         H15    H   HNH2   0   0.141   -6.4295    2.5216    0.9492
2ZC         H16    H   HNH2   0   0.138   -5.6648    3.1659   -0.3354
#
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
2ZC   O       C     deloc         1.260 0.020     1.260
2ZC   C       CA    single        1.566 0.020     1.566
2ZC   N       CA    single        1.454 0.020     1.454
2ZC   CA      CB    single        1.535 0.020     1.535
2ZC   OG      CB    single        1.418 0.020     1.418
2ZC   OG      SD    single        1.653 0.020     1.653
2ZC   SD      OD2   deloc         1.394 0.020     1.394
2ZC   SD      OD1   deloc         1.389 0.020     1.389
2ZC   C       O1    deloc         1.266 0.020     1.266
2ZC   N       H1    single        0.890 0.020     1.040
2ZC   N       H2    single        0.890 0.020     1.040
2ZC   CA      H4    single        0.970 0.020     1.090
2ZC   CB      H5    single        0.970 0.020     1.090
2ZC   CB      H6    single        0.970 0.020     1.090
2ZC   SD      C1    single        1.662 0.020     1.662
2ZC   C1      C2    aromatic      1.404 0.020     1.404
2ZC   C2      C3    aromatic      1.388 0.020     1.388
2ZC   C3      C4    aromatic      1.403 0.020     1.403
2ZC   C4      C5    aromatic      1.396 0.020     1.396
2ZC   C5      C6    aromatic      1.395 0.020     1.395
2ZC   C6      C1    aromatic      1.400 0.020     1.400
2ZC   C4      C7    single        1.488 0.020     1.488
2ZC   C7      C8    single        1.532 0.020     1.532
2ZC   C8      N1    single        1.446 0.020     1.446
2ZC   C2      H3    single        0.930 0.020     1.080
2ZC   C3      H7    single        0.930 0.020     1.080
2ZC   C5      H8    single        0.930 0.020     1.080
2ZC   C6      H10   single        0.930 0.020     1.080
2ZC   C7      H11   single        0.970 0.020     1.090
2ZC   C7      H12   single        0.970 0.020     1.090
2ZC   C8      H13   single        0.970 0.020     1.090
2ZC   C8      H14   single        0.970 0.020     1.090
2ZC   N1      H15   single        0.890 0.020     1.040
2ZC   N1      H16   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
2ZC   H2      N       H1          106.41 3.000
2ZC   H2      N       CA          108.90 3.000
2ZC   H1      N       CA          107.25 3.000
2ZC   H4      CA      C           106.06 3.000
2ZC   H4      CA      CB          107.81 3.000
2ZC   C       CA      CB          108.06 3.000
2ZC   H4      CA      N           106.19 3.000
2ZC   CB      CA      N           113.58 3.000
2ZC   C       CA      N           114.66 3.000
2ZC   H6      CB      H5          109.35 3.000
2ZC   H6      CB      OG          109.71 3.000
2ZC   H5      CB      OG          105.16 3.000
2ZC   H6      CB      CA          109.63 3.000
2ZC   H5      CB      CA          112.45 3.000
2ZC   OG      CB      CA          110.43 3.000
2ZC   SD      OG      CB          122.75 3.000
2ZC   C1      SD      OD1         112.00 3.000
2ZC   C1      SD      OD2         110.49 3.000
2ZC   OD1     SD      OD2         117.96 3.000
2ZC   C1      SD      OG          105.74 3.000
2ZC   OD1     SD      OG          105.90 3.000
2ZC   OD2     SD      OG          103.56 3.000
2ZC   O1      C       O           124.53 3.000
2ZC   O1      C       CA          116.92 3.000
2ZC   O       C       CA          118.54 3.000
2ZC   C6      C1      C2          118.27 3.000
2ZC   C6      C1      SD          121.81 3.000
2ZC   C2      C1      SD          119.91 3.000
2ZC   H3      C2      C3          119.83 3.000
2ZC   H3      C2      C1          118.88 3.000
2ZC   C3      C2      C1          121.28 3.000
2ZC   H7      C3      C4          119.91 3.000
2ZC   H7      C3      C2          120.04 3.000
2ZC   C4      C3      C2          120.05 3.000
2ZC   C7      C4      C5          120.40 3.000
2ZC   C7      C4      C3          120.44 3.000
2ZC   C5      C4      C3          119.16 3.000
2ZC   H8      C5      C6          119.01 3.000
2ZC   H8      C5      C4          120.46 3.000
2ZC   C6      C5      C4          120.53 3.000
2ZC   H10     C6      C5          118.52 3.000
2ZC   H10     C6      C1          120.76 3.000
2ZC   C5      C6      C1          120.70 3.000
2ZC   H12     C7      H11         107.40 3.000
2ZC   H12     C7      C8          109.60 3.000
2ZC   H11     C7      C8          109.87 3.000
2ZC   H12     C7      C4          110.44 3.000
2ZC   H11     C7      C4          108.84 3.000
2ZC   C8      C7      C4          110.62 3.000
2ZC   H14     C8      H13         107.10 3.000
2ZC   H14     C8      N1          112.46 3.000
2ZC   H13     C8      N1          107.22 3.000
2ZC   H14     C8      C7          107.82 3.000
2ZC   H13     C8      C7          108.76 3.000
2ZC   N1      C8      C7          113.25 3.000
2ZC   H16     N1      H15         108.81 3.000
2ZC   H16     N1      C8          110.86 3.000
2ZC   H15     N1      C8          109.88 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
2ZC CONST_01       C4      C3      C2      C1            0.53   0.0 0
2ZC CONST_02       C4      C5      C6      C1           -0.04   0.0 0
2ZC CONST_03       C5      C6      C1      C2            0.66   0.0 0
2ZC CONST_04       C5      C4      C3      C2            0.11   0.0 0
2ZC CONST_05       C6      C1      C2      C3           -0.91   0.0 0
2ZC CONST_06       C6      C5      C4      C3           -0.35   0.0 0
2ZC CONST_07       C3      C2      C1      SD          178.37   0.0 0
2ZC CONST_08       C5      C6      C1      SD         -178.60   0.0 0
2ZC CONST_09       C7      C4      C3      C2          178.94   0.0 0
2ZC CONST_10       C7      C4      C5      C6         -179.18   0.0 0
2ZC CONST_11       H7      C3      C2      C1         -179.90   0.0 0
2ZC CONST_12       H8      C5      C6      C1         -179.08   0.0 0
2ZC CONST_13       H10     C6      C1      C2         -177.64   0.0 0
2ZC CONST_14       H3      C2      C3      C4         -179.24   0.0 0
2ZC Var_01         C2      C1      SD      OG          117.02  30.0 2
2ZC Var_02         C8      C7      C4      C3          112.38  30.0 2
2ZC Var_03         C1      SD      OG      CB           80.46  30.0 3
2ZC Var_04         N1      C8      C7      C4          177.71  30.0 3
2ZC Var_05         H5      CB      OG      SD          127.72  30.0 3
2ZC Var_06         H15     N1      C8      C7         -169.81  30.0 3
#
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
2ZC chir_01   CA      C       N       CB    negativ
#
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
2ZC plan-1     SD 0.020
2ZC plan-1     C1 0.020
2ZC plan-1     C2 0.020
2ZC plan-1     C3 0.020
2ZC plan-1     C4 0.020
2ZC plan-1     C5 0.020
2ZC plan-1     C6 0.020
2ZC plan-1     C7 0.020
2ZC plan-1     H3 0.020
2ZC plan-1     H7 0.020
2ZC plan-1     H8 0.020
2ZC plan-1    H10 0.020
2ZC plan-2     CA 0.020
2ZC plan-2      C 0.020
2ZC plan-2      O 0.020
2ZC plan-2     O1 0.020
