W93

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.42Å
C8	O1	sing	1.43Å	1.41Å
C8	C7	sing	1.53Å	1.50Å
O	C1	sing	1.36Å	1.36Å
C6	C1	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.38Å	Aromatic
C5	C7	sing	1.51Å	1.52Å
C5	C4	doub	1.38Å	1.38Å	Aromatic
C7	N	sing	1.47Å	1.49Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
O1	H4	sing	0.97Å	0.95Å
C6	H5	sing	1.08Å	1.08Å
C4	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
N	H9	sing	1.01Å	1.00Å
N	H10	sing	1.01Å	1.00Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	118.0°	117.0°
O	C	H12	109.5°	109.5°
O	C	H13	109.5°	109.5°
O	C	H14	109.5°	109.4°
O1	C8	C7	110.3°	109.5°
O1	C8	H2	109.3°	109.4°
O1	C8	H3	109.3°	109.5°
C8	O1	H4	109.5°	114.1°
C8	C7	C5	111.4°	109.4°
C8	C7	N	110.6°	109.5°
C8	C7	H1	108.0°	109.4°
C7	C8	H2	109.2°	109.5°
C7	C8	H3	109.3°	109.5°
O	C1	C6	129.3°	120.1°
O	C1	C2	109.8°	120.0°
C1	C6	C5	119.9°	119.9°
C6	C1	C2	120.9°	119.9°
C1	C6	H5	120.1°	120.0°
C6	C5	C7	123.7°	120.0°
C6	C5	C4	118.7°	120.1°
C5	C6	H5	120.1°	120.1°
C1	C2	C3	119.3°	119.9°
C1	C2	H8	120.4°	120.1°
C7	C5	C4	116.9°	119.9°
C5	C7	N	110.7°	109.5°
C5	C7	H1	107.8°	109.4°
C5	C4	C3	121.0°	120.1°
C5	C4	H6	119.5°	119.9°
N	C7	H1	108.1°	109.5°
C7	N	H9	109.5°	110.9°
C7	N	H10	109.4°	111.0°
C2	C3	C4	120.2°	120.1°
C2	C3	H7	119.9°	120.0°
C3	C2	H8	120.4°	120.0°
C3	C4	H6	119.5°	120.0°
C4	C3	H7	119.9°	119.9°
H2	C8	H3	109.5°	109.5°
H9	N	H10	109.5°	111.0°
H12	C	H13	109.5°	109.4°
H12	C	H14	109.5°	109.5°
H13	C	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C6	0.3°	179.7°
C	O	C1	C2	179.7°	0.0°
O	C	H12	H13	120.0°	120.0°
O	C	H12	H14	120.0°	120.0°
O	C	H13	H14	120.0°	120.0°
O1	C8	C7	H2	120.1°	120.0°
O1	C8	C7	H3	120.1°	120.0°
O1	C8	C7	C5	80.3°	175.0°
O1	C8	C7	N	43.4°	65.0°
O1	C8	C7	H1	161.4°	55.1°
O1	C8	H2	H3	119.7°	120.0°
C8	C7	C5	C6	25.4°	100.0°
C8	C7	C5	N	123.6°	120.0°
C8	C7	C5	H1	118.3°	119.9°
C8	C7	C5	C4	164.7°	80.0°
C8	C7	N	H1	118.0°	120.0°
C7	C8	H2	H3	119.6°	120.0°
C7	C8	O1	H4	180.0°	180.0°
C8	C7	N	H9	180.0°	60.0°
C8	C7	N	H10	60.0°	63.9°
O	C1	C6	C2	179.9°	179.7°
O	C1	C6	C5	178.9°	179.7°
O	C1	C2	C3	179.6°	179.7°
O	C1	C6	H5	1.1°	0.4°
O	C1	C2	H8	0.4°	0.2°
C1	O	C	H12	180.0°	180.0°
C1	O	C	H13	60.0°	60.0°
C1	O	C	H14	60.0°	60.0°
C1	C6	C5	H5	180.0°	179.9°
C1	C6	C5	C7	167.2°	180.0°
C1	C6	C5	C4	2.5°	0.0°
C6	C1	C2	C3	0.4°	0.0°
C6	C1	C2	H8	179.6°	179.9°
C5	C6	C1	C2	1.2°	0.0°
C6	C5	C7	C4	169.8°	180.0°
C6	C5	C7	N	98.2°	140.0°
C6	C5	C4	C3	2.2°	0.0°
C6	C5	C7	H1	143.8°	19.9°
C6	C5	C4	H6	177.8°	180.0°
C1	C2	C3	H8	180.0°	179.9°
C1	C2	C3	C4	0.7°	0.0°
C2	C1	C6	H5	178.8°	179.9°
C1	C2	C3	H7	179.3°	180.0°
C5	C7	N	H1	117.9°	120.0°
C7	C5	C4	C3	168.1°	179.9°
C5	C7	C8	H2	159.6°	65.0°
C5	C7	C8	H3	39.8°	55.0°
C7	C5	C6	H5	12.8°	0.1°
C7	C5	C4	H6	11.9°	0.0°
C5	C7	N	H9	55.9°	60.0°
C5	C7	N	H10	64.1°	176.1°
C4	C5	C7	N	71.7°	40.0°
C5	C4	C3	C2	0.6°	0.1°
C5	C4	C3	H6	180.0°	179.9°
C4	C5	C7	H1	46.4°	160.1°
C4	C5	C6	H5	177.6°	179.9°
C5	C4	C3	H7	179.3°	180.0°
N	C7	C8	H2	76.8°	55.0°
N	C7	C8	H3	163.5°	175.0°
C7	N	H9	H10	120.0°	123.9°
C2	C3	C4	H7	180.0°	180.0°
C2	C3	C4	H6	179.3°	180.0°
C4	C3	C2	H8	179.3°	180.0°
H1	C7	C8	H2	41.3°	175.0°
H1	C7	C8	H3	78.4°	64.9°
H1	C7	N	H9	62.0°	180.0°
H1	C7	N	H10	178.0°	56.1°
H2	C8	O1	H4	59.9°	60.0°
H3	C8	O1	H4	59.9°	60.0°
H6	C4	C3	H7	0.7°	0.1°
H7	C3	C2	H8	0.6°	0.1°
H12	C	H13	H14	120.0°	120.1°

Release date:	2022-11-02
Definition date:	2022-09-02
Last modified:	2022-10-28
Release status:	REL
Processing site:	RCSB
Derived from:	5STK