OCI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C3	doub	1.32Å	1.34Å	Aromatic
N	C4	sing	1.32Å	1.34Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C5	C1	sing	1.39Å	1.41Å	Aromatic
C5	N1	sing	1.40Å	1.42Å
C1	C	sing	1.51Å	1.51Å
O	C6	doub	1.21Å	1.22Å
N1	C6	sing	1.35Å	1.35Å
C6	C7	sing	1.51Å	1.52Å
CL	C10	sing	1.74Å	1.74Å
C9	C10	doub	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.51Å	1.51Å
N3	S	sing	1.66Å	1.62Å
C8	C13	doub	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
C12	N2	sing	1.40Å	1.44Å
N2	S	sing	1.66Å	1.64Å
O2	S	doub	1.42Å	1.42Å
S	O1	doub	1.42Å	1.43Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
N3	H3	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.08Å	1.08Å
N2	H8	sing	0.97Å	1.00Å
C11	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.08Å	1.08Å
C2	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N	C4	117.3°	121.8°
N	C3	C2	123.5°	120.9°
N	C3	H14	118.3°	119.6°
N	C4	C5	123.7°	120.6°
N	C4	H4	118.2°	119.7°
C3	C2	C1	119.7°	119.2°
C2	C3	H14	118.2°	119.5°
C3	C2	H15	120.1°	120.4°
C4	C5	C1	118.3°	119.0°
C4	C5	N1	121.5°	120.4°
C5	C4	H4	118.1°	119.7°
C2	C1	C5	117.5°	118.4°
C2	C1	C	120.5°	120.8°
C1	C2	H15	120.2°	120.4°
C1	C5	N1	120.0°	120.5°
C5	C1	C	122.0°	120.8°
C5	N1	C6	121.0°	120.0°
C5	N1	H1	119.5°	119.9°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.4°	109.5°
C1	C	H13	109.4°	109.4°
O	C6	N1	122.9°	120.0°
O	C6	C7	121.2°	120.0°
N1	C6	C7	115.9°	120.0°
C6	N1	H1	119.5°	120.1°
C6	C7	C8	110.1°	109.5°
C6	C7	H5	109.3°	109.5°
C6	C7	H6	109.3°	109.5°
CL	C10	C9	118.8°	120.0°
CL	C10	C11	119.1°	120.0°
C10	C9	C8	119.6°	120.2°
C9	C10	C11	122.0°	120.0°
C10	C9	H10	120.2°	119.9°
C9	C8	C7	119.8°	120.0°
C9	C8	C13	119.2°	120.1°
C8	C9	H10	120.2°	119.9°
C10	C11	C12	118.7°	119.9°
C10	C11	H9	120.6°	120.0°
C7	C8	C13	120.7°	119.9°
C8	C7	H5	109.3°	109.4°
C8	C7	H6	109.3°	109.4°
N3	S	N2	106.1°	107.2°
N3	S	O2	106.3°	106.5°
N3	S	O1	107.1°	106.4°
S	N3	H2	109.5°	120.0°
S	N3	H3	109.5°	120.0°
C8	C13	C12	120.9°	120.0°
C8	C13	H7	119.5°	120.0°
C11	C12	C13	119.5°	119.9°
C11	C12	N2	118.8°	120.0°
C12	C11	H9	120.7°	120.1°
C13	C12	N2	121.6°	120.1°
C12	C13	H7	119.6°	120.0°
C12	N2	S	130.8°	120.0°
C12	N2	H8	103.9°	120.0°
N2	S	O2	111.2°	106.4°
N2	S	O1	106.3°	106.4°
S	N2	H8	103.9°	120.0°
O2	S	O1	119.1°	123.1°
H2	N3	H3	109.5°	120.0°
H5	C7	H6	109.5°	109.5°
H11	C	H12	109.5°	109.5°
H11	C	H13	109.5°	109.5°
H12	C	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C3	C2	H14	180.0°	179.5°
C3	N	C4	C5	2.0°	0.0°
N	C3	C2	C1	0.4°	0.7°
C3	N	C4	H4	178.1°	179.7°
N	C3	C2	H15	179.6°	180.0°
C4	N	C3	C2	0.7°	0.5°
N	C4	C5	H4	180.0°	179.7°
N	C4	C5	C1	2.0°	0.3°
N	C4	C5	N1	173.3°	179.7°
C4	N	C3	H14	179.3°	180.0°
C3	C2	C1	H15	180.0°	179.3°
C3	C2	C1	C5	0.3°	0.5°
C3	C2	C1	C	179.2°	179.5°
C4	C5	C1	C2	0.8°	0.0°
C4	C5	C1	N1	175.4°	180.0°
C4	C5	C1	C	179.7°	180.0°
C4	C5	N1	C6	69.9°	24.8°
C4	C5	N1	H1	110.1°	155.0°
C2	C1	C5	C	179.6°	179.9°
C2	C1	C5	N1	174.6°	180.0°
C2	C1	C	H11	90.2°	90.0°
C2	C1	C	H12	149.8°	30.1°
C2	C1	C	H13	29.8°	150.1°
C1	C2	C3	H14	179.6°	179.8°
C1	C5	N1	C6	105.4°	155.2°
C1	C5	N1	H1	74.7°	25.0°
C1	C5	C4	H4	178.0°	180.0°
C5	C1	C	H11	90.2°	90.0°
C5	C1	C	H12	29.8°	150.0°
C5	C1	C	H13	149.8°	30.0°
C5	C1	C2	H15	179.7°	179.8°
N1	C5	C1	C	4.9°	0.1°
C5	N1	C6	O	1.2°	5.7°
C5	N1	C6	H1	180.0°	179.8°
C5	N1	C6	C7	177.1°	174.4°
N1	C5	C4	H4	6.7°	0.0°
C1	C	H11	H12	120.0°	120.0°
C1	C	H11	H13	120.0°	119.9°
C1	C	H12	H13	120.0°	119.9°
C	C1	C2	H15	0.8°	0.2°
O	C6	N1	C7	178.3°	179.9°
O	C6	C7	C8	8.0°	0.0°
O	C6	N1	H1	178.8°	174.6°
O	C6	C7	H5	112.1°	120.0°
O	C6	C7	H6	128.1°	120.0°
N1	C6	C7	C8	173.7°	180.0°
N1	C6	C7	H5	66.2°	60.0°
N1	C6	C7	H6	53.6°	60.0°
C6	C7	C8	C9	99.7°	90.3°
C6	C7	C8	H5	120.1°	120.0°
C6	C7	C8	H6	120.1°	120.0°
C6	C7	C8	C13	73.4°	90.0°
C7	C6	N1	H1	2.9°	5.4°
C6	C7	H5	H6	119.7°	120.1°
CL	C10	C9	C11	177.4°	179.7°
CL	C10	C9	C8	177.1°	179.8°
CL	C10	C11	C12	176.3°	180.0°
CL	C10	C11	H9	3.7°	0.3°
CL	C10	C9	H10	2.9°	0.3°
C10	C9	C8	H10	180.0°	179.5°
C10	C9	C8	C7	172.2°	179.7°
C10	C9	C8	C13	1.1°	0.5°
C9	C10	C11	C12	1.1°	0.3°
C9	C10	C11	H9	178.9°	179.9°
C8	C9	C10	C11	0.3°	0.6°
C9	C8	C7	C13	173.2°	179.7°
C9	C8	C13	C12	2.7°	0.3°
C9	C8	C7	H5	140.2°	149.7°
C9	C8	C7	H6	20.4°	29.8°
C9	C8	C13	H7	177.3°	179.8°
C10	C11	C12	H9	180.0°	179.8°
C10	C11	C12	C13	2.7°	0.0°
C10	C11	C12	N2	172.1°	180.0°
C11	C10	C9	H10	179.8°	180.0°
C7	C8	C13	C12	170.5°	180.0°
C8	C7	H5	H6	119.7°	119.9°
C7	C8	C13	H7	9.5°	0.1°
C7	C8	C9	H10	7.7°	0.3°
N3	S	N2	C12	50.0°	65.1°
N3	S	N2	O2	115.2°	113.6°
N3	S	N2	O1	113.8°	113.5°
N3	S	O2	O1	120.9°	123.0°
S	N3	H2	H3	120.0°	180.0°
N3	S	N2	H8	172.8°	115.0°
C8	C13	C12	C11	3.5°	0.0°
C8	C13	C12	H7	180.0°	179.9°
C8	C13	C12	N2	171.1°	180.0°
C13	C8	C7	H5	46.7°	30.0°
C13	C8	C7	H6	166.5°	150.0°
C13	C8	C9	H10	179.0°	180.0°
C11	C12	C13	N2	174.7°	180.0°
C11	C12	N2	S	168.1°	45.0°
C11	C12	C13	H7	176.5°	179.9°
C11	C12	N2	H8	69.2°	135.0°
C13	C12	N2	S	6.6°	135.0°
C13	C12	N2	H8	116.1°	45.0°
C13	C12	C11	H9	177.3°	179.8°
C12	N2	S	H8	122.7°	179.9°
C12	N2	S	O2	165.2°	48.5°
C12	N2	S	O1	63.7°	178.6°
N2	C12	C13	H7	8.9°	0.1°
N2	C12	C11	H9	7.8°	0.2°
N2	S	O2	O1	124.1°	122.9°
N2	S	N3	H2	180.0°	120.0°
N2	S	N3	H3	60.0°	60.0°
O2	S	N3	H2	61.6°	6.4°
O2	S	N3	H3	58.4°	173.5°
O2	S	N2	H8	72.1°	131.4°
O1	S	N3	H2	66.8°	126.5°
O1	S	N3	H3	173.2°	53.5°
O1	S	N2	H8	59.0°	1.5°
H11	C	H12	H13	120.0°	120.0°
H14	C3	C2	H15	0.4°	0.5°

Release date:	2023-11-08
Definition date:	2023-08-17
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GFI